From 3bcae063a6df82a00abcf6afa51d7407b8f6af36 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Sep 2022 17:41:19 +0900 Subject: [PATCH 001/269] fixed some typos --- Project.toml | 2 +- src/chiEFTint/dict_LECs.jl | 3 +++ src/chiEFTint/misc_plt_io.jl | 12 +++++++----- 3 files changed, 11 insertions(+), 6 deletions(-) diff --git a/Project.toml b/Project.toml index b29304d9..20d414bb 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.1.1" +version = "0.1.2" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 4b492f08..851cc9e8 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -75,6 +75,9 @@ function dict_em500n3lo() dLECs["d3"] = -3.27 dLECs["d5"] = 0.45 dLECs["d145"] = -5.65 + ## N4LO (unused) + dLECs["e14"] = 0.0 + dLECs["e17"] = 0.0 ### NLOvs (usually not used) dLECs["c_vs_1"] = 0.19162 dLECs["c_vs_2"] = -0.28374 diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 0e21b5f4..20151aff 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -63,13 +63,11 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = pmax_fm = 5.0 emax = 4 Nnmax= 20 - chi_order = 3 #0:LO 1:NLO 2:NNLO 3:N3LO 4:N4LO + chi_order = 3 calc_NN = true - calc_3N = false #density-dependent 3NF + calc_3N = false hw = 20.0 - if use_hw_formula != 0 - hw = hw_formula(Anum,use_hw_formula) - end + if use_hw_formula != 0; hw = hw_formula(Anum,use_hw_formula); end ## SRG evolution (srg_lambda is in fm^{-1} srg = true srg_lambda = 2.0 @@ -133,6 +131,10 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) params.LambdaSFR = ifelse(pottype=="emn500n4lo",700.0,650.0) end if @isdefined(BetaCM); params.BetaCM = BetaCM; end + if params.pottype =="emn500n4lo"; @assert params.chi_order <=4 "chi_order must be <= 4 for pottype=emn500n4lo" ;end + if params.pottype =="emn500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=emn500n3lo" ;end + if params.pottype =="em500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=em500n3lo" ;end + println(io,"--- chiEFTparameters used ---") for fieldname in fieldnames(typeof(params)) println(io,"$fieldname = ",getfield(params,fieldname)) From a67132056d25e33f71db1a46ded01212e9abc0ed Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Sep 2022 23:09:14 +0900 Subject: [PATCH 002/269] fixed --- src/chiEFTint/dict_LECs.jl | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 851cc9e8..df4b91e8 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -220,6 +220,12 @@ function dict_emn500n4lo() dLECs["cD"] = -0.2766 dLECs["cE"] = 0.8202 + dLECs["ct1_NNLO"] = -0.73 + dLECs["ct3_NNLO"] = -3.38 + dLECs["ct4_NNLO"] = 1.69 + dLECs["cD"] = 0.00 + dLECs["cE"] = 0.00 + ## N3LO GeV^-2 dLECs["d12"] = 6.18 dLECs["d3"] = -8.91 From fea0ba918e9aae85e4ac283942b473ca0f63ed2c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 9 Sep 2022 08:37:31 +0900 Subject: [PATCH 003/269] fixed --- src/chiEFTint/main_chiEFTint.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 681ba438..0b2cc6b7 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -156,7 +156,7 @@ function construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to) br = sqrt(hc^2 /(rmass* params.hw)) Rnl = Rnl_all_ab(params,lmax,br,params.n_mesh,xr_fm) ## prep. for valence space oparators (usually not used) - ntmp = ifelse(params.v_chi_order>0,n_mesh,3) + ntmp = ifelse(params.v_chi_order>0,params.n_mesh,3) xrP_fm,wrP = Gauss_Legendre(0.0,params.Pmax_fm,ntmp); xrP = xrP_fm .* hc RNL = Rnl_all_ab(params,lcmax,br,ntmp,xrP_fm) ## prep. for partial-wave decompositon From 32e6e7b2b319e95c3d1e60e7c8ff7c8f50bee54d Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Fri, 9 Sep 2022 10:28:00 +0900 Subject: [PATCH 004/269] Update README.md --- README.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/README.md b/README.md index 859d94cb..a9ea8433 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,10 @@ Julia package for nuclear structure calculations covering: - generating Chiral EFT interactions - many-body calculations (HFMBPT, IMSRG/VS-IMSRG, valence shell-model, etc.) + +Note: Of course, 'for structural calculations' simply means that the author (SY) is not familiar with reaction theories. +Contributions and suggestions from reaction theory and experimental researchers are very welcome. Thanks. + ## Installation Assuming that you have already installed Julia (v>=1.7.0), From 6ed6d1ff96b67df2525c9b944804470c25dae67d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 10 Sep 2022 09:24:44 +0900 Subject: [PATCH 005/269] dealing with smaller emax calc with a given interacton --- docs/src/ChiEFTint.md | 8 +- docs/src/fileformat.md | 2 +- docs/src/howtouse.md | 4 +- src/chiEFTint/angmom_algebra.jl | 16 ++-- src/chiEFTint/main_chiEFTint.jl | 24 +++--- src/chiEFTint/misc_plt_io.jl | 37 ++++++--- src/hartreefock.jl/io_input.jl | 133 ++++++++++++++++++++++---------- src/hartreefock.jl/main.jl | 44 +++++++---- test/logfile.dat | 26 +++++++ test/optional_parameters.jl | 5 +- test/optional_parameters_snt.jl | 13 ++++ test/runtests.jl | 21 ++++- 12 files changed, 234 insertions(+), 99 deletions(-) create mode 100644 test/logfile.dat create mode 100644 test/optional_parameters_snt.jl diff --git a/docs/src/ChiEFTint.md b/docs/src/ChiEFTint.md index e3e1ab66..8650f001 100644 --- a/docs/src/ChiEFTint.md +++ b/docs/src/ChiEFTint.md @@ -2,9 +2,7 @@ Functions needed to generate nucleon-nucleon (NN) potential from Chiral EFT. -The parameters needed for chiEFTint are specified in `optional_parameters.jl`. -If one specifies the potential type in `optional_paramters.jl`, the corresponding `LECs_XX.jl` will be read (if possible). -Otherwise, one runs with the so-called Entem Machleidt N3LO potential. +The parameters needed for chiEFTint are specified through `optional_parameters.jl` or the optional argument `fn_params=[PATH_TO_FILE]` in main API, `make_chiEFTint()`. ```@autodocs Modules = [NuclearToolkit] @@ -14,9 +12,11 @@ Pages = ["chiEFTint/main_chiEFTint.jl", "chiEFTint/angmom_algebra.jl", "chiEFTint/misc_plt_io.jl", "chiEFTint/threebodyforce.jl", - "chiEFTint/bayesopt.jl", + "chiEFTint/calibration.jl", + "chiEFTint/renorm.jl", "chiEFTint/valence.jl", "chiEFTint/eff3nf.jl", + "chiEFTint/dict_LECs.jl" ] ``` diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index 709b2da2..88f9790c 100644 --- a/docs/src/fileformat.md +++ b/docs/src/fileformat.md @@ -2,7 +2,7 @@ In NuclearToolkit.jl, input/output interactions are in the so-called snt format (or its binary form). The snt format is one used in widely-used shell-model code [KSHELL](https://sites.google.com/alumni.tsukuba.ac.jp/kshell-nuclear/). -If you specify the option `tbme_fmt="snt.bin"` for Chiral EFT interactions, the output becomes binary form, where the integers are in `Int64` and floating point numbers are in `Float64`. +If you specify the option `tbme_fmt="snt.bin"` for Chiral EFT interactions, the output becomes binary form, where the integers are in `Int16` (not `Int64`) and floating point numbers are in `Float64`. Here is an example of w.snt. The comments are not written in the outputs of NuclearToolkit. ``` diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index ac17c4ed..9b35c282 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -4,8 +4,8 @@ In this page, we explain the main interfaces of NuclearToolkit.jl and sample cod ## Generate Chiral EFT potentials -The [ChiEFTint](../ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. -A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](../parameters) page for more details. +The [ChiEFTint](@ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. +A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](@Optional parameters) page for more details. The main API is `make_chiEFTint()` and the sample code is given below. ```julia diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index cfa562f0..73463bd0 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -7,7 +7,7 @@ function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) s= 0.0 xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) - @inbounds for x =xmin:xmax + for x =xmin:xmax t = (-1)^(2*x) * (2*x+1) t *= wigner6j(Float64,j1,j4,j7,j8,j9,x) t *= wigner6j(Float64,j2,j5,j8,j4,x,j6) @@ -40,7 +40,7 @@ function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) s= 0.0 xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) - @inbounds for x =xmin:xmax + for x =xmin:xmax t = (-1)^(2*x) * (2*x+1) t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) @@ -886,9 +886,9 @@ Note that div(j,2)+1 will be used as idx for ja&jb. The same can be said for HOBs HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) """ -function PreCalcHOB(chiEFTobj,d6j_int,to;io=stdout) - emax = chiEFTobj.emax - Nnmax = chiEFTobj.Nnmax +function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) + emax = maximum([emax_calc,params.emax]) + Nnmax = params.Nnmax Nmax = max(2*emax,Nnmax) if emax >= 10; Nmax = Nnmax + 10;end Jmax = jmax2 = 2*emax + 1 @@ -1082,7 +1082,6 @@ function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB if t2 == false; dict9j_HOB[intkey9j_12][intkey9j_lr] = Dict{Int64,Float64}();end t3 = get(dict9j_HOB[intkey9j_12][intkey9j_lr],intkey9j_abcd,false) if t3 != false; continue;end - # t9j = wigner9j(la,lb,l1,lc,ld,l2,ll,lr,lm) t9j = wigner9j_from_dict6j(la,lb,l1,lc,ld,l2,ll,lr,lm,d6j_int) if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end dict9j_HOB[intkey9j_12][intkey9j_lr][intkey9j_abcd] = t9j @@ -1414,7 +1413,7 @@ are needed to get `dict6j[J][key]` with `key = [ja,jb,jd,jc,Jp]`. Using array as key is in general slow, so the key is integer for dict6j & d6jint (I know this reduces readability, though) """ function PreCalc6j(emax,only_halfinteger=false) - Jmax = 2*emax+1 # = jmax *2 + Jmax = maximum([4,2*emax+1]) d6j = [ Dict{Int64,Float64}() for i=0:Jmax] d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] @threads for totJ = 0:Jmax @@ -1459,7 +1458,7 @@ function PreCalc6j(emax,only_halfinteger=false) end d6j_nabla = Dict{Vector{Int64},Float64}() - totJ =1 + totJ = 1 for ja = 1:2:Jmax for jb = 1:2:Jmax if tri_check(ja,jb,2)==false;continue;end @@ -1473,6 +1472,5 @@ function PreCalc6j(emax,only_halfinteger=false) end end end - return d6j,d6j_nabla,d6j_int end diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 0b2cc6b7..e132f808 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -14,7 +14,7 @@ The function is exported and can be simply called make_chiEFTint() in your scrip - `MPIcomm::Bool`, to carry out LECs sampling with HF-MBPT and affine inveriant MCMC - `Operators::Vector{String}` specifies operators you need to use in LECs calibrations """ -function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[]) +function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl") to = TimerOutput() io=stdout optHFMBPT=false @@ -32,7 +32,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" io = open("logfile.dat","w") end - @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to) + @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) @@ -85,8 +85,8 @@ j_a/2& j_b/2& 1 \\\\ - `ts::Vector{Float64}` mesh points for angular integrals in pion-exchange terms - `ws::Vector{Float64}` weights vectors for angular integrals in pion-exchange terms - `Numpn::Dict{Vector{Int64},Int64}` -- `infos::Vector{Vector{Int64}}` -- `izs_ab::Vector{Vector{Vector{Int64}}}` +- `infos::Vector{Vector{Int64}}` information of two-body channeles: { [``T_z``,parity,J,dim] } +- `izs_ab::Vector{Vector{Vector{Int64}}}` two-body kets: { [iza,ia,izb,ib] } where `iz*` stuff is isospin (-1 or 1) and `i*` stuff is label of sps. For example, [-1,1,1,1] corresponds to |p0s1/2 n0s1/2>. - `nTBME::Int64` # of two-body matrix elements (TBMEs) - `util_2n3n::util_2n3n` - `LECs::LECs` @@ -139,9 +139,9 @@ It returns - `d9j::Vector{Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}}` array of Wigner-9j symbols used for Pandya transformation in HF-MBPT/IMSRG calculations. - `HOBs::Dict{Int64, Dict{Int64, Float64}}` dictionary for harmonic oscillator brackets. """ -function construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to) +function construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") # specify chiEFT parameters - params = init_chiEFTparams(;io=io) + params = init_chiEFTparams(;io=io,fn_params=fn_params) #Next, prepare momentum/integral mesh, arrays, etc. ## Prep WignerSymbols @@ -338,7 +338,7 @@ function make_sp_state(chiEFTobj,Numpn;io=stdout) for IS=-1:2:1 jd=2*L+IS if jd < 0; continue;end - n=n+1 + n += 1 kh[[-1,n]]=3; kh[[1,n]]=3 kn[[-1,n]]=Nn; kn[[1,n]]=Nn kl[[-1,n]]=L; kl[[1,n]]=L @@ -430,7 +430,7 @@ function def_sps_snt(emax,target_nlj) return nljsnt,dict end -function freg(p,pp,n) +function freg(p,pp,n;Lambchi=500.0) if n==0;return 1.0;end if n==-1 # for 3D3 pw in older EM interaction return 0.5 *( exp( - (p/Lambchi)^4 - (pp/Lambchi)^4 ) @@ -460,10 +460,10 @@ end """ calc_Vmom!(pnrank,V12mom,tdict,xr,LEC,LEC2,l,lp,S,J,pfunc,n_reg,to;is_3nf=false) -calc. nn-potential for momentum mesh points +calc. NN-potential for momentum mesh points """ -function calc_Vmom!(chiEFTparams::chiEFTparams,pnrank,V12mom,tdict,xr,LEC,LEC2,l,lp,S,J,pfunc,n_reg,to;is_3nf=false) - n_mesh = chiEFTparams.n_mesh +function calc_Vmom!(params::chiEFTparams,pnrank,V12mom,tdict,xr,LEC,LEC2,l,lp,S,J,pfunc,n_reg,to;is_3nf=false) + n_mesh = params.n_mesh itt = itts[pnrank]; MN = Ms[pnrank]; dwn = 1.0/MN V12idx = get(tdict,[itt,lp,l,S,J],-1) if V12idx == -1;return nothing;end @@ -485,7 +485,7 @@ end Rnl_all_ab(lmax,br,n_mesh,xr_fm) Returns array for radial functions (prop to generalized Laguerre polynomials) HO w.f. in momentum space. -Rnlk(l,n,k)=sqrt(br) * R(n,L,Z) *Z with Z=br*k (k=momentum in fm^-1) +`Rnlk(l,n,k)=sqrt(br) * R(n,L,Z) *Z` with `Z=br*k` (k is momentum in fm``{}^{-1}``) """ function Rnl_all_ab(chiEFTobj,lmax_in,br,n_mesh,xr_fm) Nnmax = chiEFTobj.Nnmax diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 20151aff..a91a7cb8 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -28,7 +28,27 @@ const fsalpha = 7.2973525693* 1.e-3 #fine structure const. chiEFTparams mutable struct to specify parameters for chiEFTint # Fields - +- `n_mesh::Int64` # of momentum mesh points +- `pmax_fm::Float64` max momentum in fm``{}^{-1}`` +- `emax::Int64` maximum emax (2n+l) for single particle states +- `Nnmax::Int64` Nnmax quanta +- `chi_order::Int64` order of Chiral EFT (0:LO, 1:NLO, 2:NNLO, 3:NNLO, 4:N4LO) +- `calc_NN::Bool` calculate NN potential or not +- `calc_3N::Bool` calculate density-dependent 3NF (called 2n3n in this package) or not +- `coulomb::Bool` calculate coulomb term or not +- `hw::Float64` oscillator parameter in MeV +- `srg::Bool` carrying out SRG or not +- `srg_lambda::Float64` resolution scale for free space SRG in fm``{}^{-1}`` +- `tbme_fmt::String` tbme format (snt, snt.bin) +- `fn_tbme::String` filename of output tbme +- `pottype::String` potential type (em500n3lo, emn500n3lo, emn500n4lo) +- `LambdaSFR::Float64` cutoff for spectral function regularization (SFR) +- `target_nlj::Vector{Vector{Int64}}` option to truncate {nlj} in an output snt +- `v_chi_order::Int64` order of valence chiral interaction (usually not used, i.e. 0) +- `n_mesh_P::Int64` # of momentum mesh for valence interaction +- `Pmax_fm::Float64` momentum mesh for valence interaction +- `kF::Float64` Fermi momentum for 2n3n +- `BetaCM::Float64` Lawson's beta for Hcm """ mutable struct chiEFTparams n_mesh::Int64 @@ -68,27 +88,20 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = calc_3N = false hw = 20.0 if use_hw_formula != 0; hw = hw_formula(Anum,use_hw_formula); end - ## SRG evolution (srg_lambda is in fm^{-1} srg = true srg_lambda = 2.0 - ## file name and format for TBME tx = "bare";if srg; tx ="srg"*string(srg_lambda);end;if calc_3N; tx="2n3n_"*tx;end tbme_fmt = "snt.bin" fn_tbme = "tbme_em500n3lo_"*tx*"hw"*string(round(Int64,hw))*"emax"*string(emax)*"."*tbme_fmt coulomb = true pottype = "em500n3lo" target_nlj=Vector{Int64}[] - ##for valence space operators - v_chi_order = 0 # 0: free-space only 1: vsNLO, 3: vsN3LO (not implemnted) + v_chi_order = 0 n_mesh_P = 10 - Pmax_fm = 3.0 - ## Lawson's beta for HCM - BetaCM = 0.0 - ### Fermi momentum for 2n3n - kF = 1.35 - ## cutoff for spectral function regularization (SFR) + Pmax_fm = 3.0 + BetaCM = 0.0 + kF = 1.35 LambdaSFR = 0.0 - params = chiEFTparams(n_mesh,pmax_fm,emax,Nnmax,chi_order,calc_NN,calc_3N,coulomb, hw,srg,srg_lambda,tbme_fmt,fn_tbme,pottype,LambdaSFR, target_nlj,v_chi_order,n_mesh_P,Pmax_fm,kF,BetaCM) diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 59868adb..035e13ec 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -117,22 +117,28 @@ end Function to read snt file. Note that it is slightly different from `readsnt()` in ShellModel.jl. """ function readsnt(sntf,binfo,to) - Anum=binfo.nuc.Aref;hw=binfo.hw + Anum=binfo.nuc.Aref;hw=binfo.hw;emax_calc = binfo.emax;emax_calc = binfo.emax f = open(sntf,"r");tlines = readlines(f);close(f) lines = rm_comment(tlines) line = lines[1] lp,ln,cp,cn = map(x->parse(Int,x),rm_nan(split(line," "))) - if lp !=ln; println("lp&ln must be the same!");exit();end + @assert lp ==ln "lp&ln must be the same!" p_sps = SingleParticleState[ ]; n_sps = SingleParticleState[ ] @inbounds for i = 1:lp ith,n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i]," "))[1:5]) - push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + if (2*n+l <= emax_calc) + push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + end end - @inbounds for i = 1:ln + @inbounds for i = 1:lp ith, n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i+ln]," "))[1:5]) - push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + if (2*n+l <= emax_calc) + push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + end end - sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,lp) + lpn_calc = get_lpln_from_emax(emax_calc) + idxofst = ifelse(lp > lpn_calc,lp-lpn_calc,0) + sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,emax_calc) dict_snt2ms = dicts1b.snt2ms nsp,zero = map(x->parse(Int,x),split(lines[1+ln+lp+1])[1:2]) @@ -143,12 +149,13 @@ function readsnt(sntf,binfo,to) @inbounds for ith = 1:ntbme tkey = zeros(Int64,4) tl = tls[ith] - ci,cj,ck,cl,cJ,cVjj,cVpp = split(tl) - tkey[1] = dict_snt2ms[parse(Int64,ci)] - tkey[2] = dict_snt2ms[parse(Int64,cj)] - tkey[3] = dict_snt2ms[parse(Int64,ck)] - tkey[4] = dict_snt2ms[parse(Int64,cl)] + ci,cj,ck,cl,cJ,cVjj,cVpp = split(tl) totJ = parse(Float64,cJ); Vjj = parse(Float64,cVjj); Vpp = parse(Float64,cVpp) + tkey[1] = parse(Int64,ci) + tkey[2] = parse(Int64,cj) + tkey[3] = parse(Int64,ck) + tkey[4] = parse(Int64,cl) + if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms); continue;end nth = 2 if tkey[1] % 2 == 1 && tkey[2] % 2 == 1; nth = 1; elseif tkey[3] % 2 == 0 && tkey[4] %2 == 0; nth=3;end @@ -192,16 +199,21 @@ returns: - `dict_snt2ms`: from sntidx to msidx - `dict_ms2snt`: from msidx to sntidx """ -function make_sps_and_dict_isnt2ims(p_sps,n_sps,lp) +function make_sps_and_dict_isnt2ims(p_sps,n_sps,emax_calc) + lpn_calc = get_lpln_from_emax(emax_calc) dict_snt2ms = Dict{Int64,Int64}() dict_ms2snt = Dict{Int64,Int64}() sps = SingleParticleState[ ] - hit = 0 - @inbounds for i = 1:lp - push!(sps,deepcopy(p_sps[i])); hit +=1; dict_snt2ms[i] = hit - dict_ms2snt[hit] = i - push!(sps,deepcopy(n_sps[i])); hit +=1; dict_snt2ms[i+lp] = hit - dict_ms2snt[hit] = i+lp + msidx = 0 + @inbounds for i = 1:lpn_calc + msidx +=1 + push!(sps,deepcopy(p_sps[i])) + dict_snt2ms[i] = msidx + dict_ms2snt[msidx] = i + msidx +=1 + push!(sps,deepcopy(n_sps[i])) + dict_snt2ms[i+lpn_calc] = msidx + dict_ms2snt[msidx] = i+lpn_calc end return sps,Dict1b(dict_snt2ms,dict_ms2snt) end @@ -219,49 +231,63 @@ function make_sps_from_pnsps(p_sps,n_sps,Chan1b) sps = SingleParticleState[ ] hit = 0 @inbounds for i = 1:lp - push!(sps,p_sps[i]); hit +=1; dict_snt2ms[i] = hit - dict_ms2snt[hit] = i - push!(sps,n_sps[i]); hit +=1; dict_snt2ms[i+lp] = hit - dict_ms2snt[hit] = i+lp + push!(sps,p_sps[i]); hit +=1; dict_snt2ms[i] = hit; dict_ms2snt[hit] = i + push!(sps,n_sps[i]); hit +=1; dict_snt2ms[i+lp] = hit;dict_ms2snt[hit] = i+lp end return sps end +function get_lpln_from_emax(emax) + lpn = 0 + for e = 0:emax + for n = 0:div(e,2) + l = e-2*n + lpn += ifelse(l==0,1,2) + end + end + return lpn +end + """ readsnt(sntf,binfo,to) Function to read snt.bin file. """ function readsnt_bin(sntf,binfo,to) - Anum=binfo.nuc.Aref;hw=binfo.hw + Anum=binfo.nuc.Aref;hw=binfo.hw;emax_calc = binfo.emax f = open(sntf,"r") lp = read(f,Int); ln = read(f,Int) if lp != ln; pringln("lp&ln must be the same! err in readsnt_bin");exit();end cp = read(f,Int); cn = read(f,Int) p_sps = SingleParticleState[ ]; n_sps = SingleParticleState[ ] + lpn_calc = get_lpln_from_emax(emax_calc) + idxofst = ifelse(lp > lpn_calc,lp-lpn_calc,0) @inbounds for i = 1:lp ith = read(f,Int); n = read(f,Int); l = read(f,Int) j = read(f,Int); tz = read(f,Int) - push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + if 2*n + l <= emax_calc; + push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + end end @inbounds for i = 1:ln ith = read(f,Int); n = read(f,Int); l = read(f,Int) j = read(f,Int); tz = read(f,Int) - push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + if 2*n + l <= emax_calc; + push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + end end - sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,lp) + sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,emax_calc) dict_snt2ms = dicts1b.snt2ms + nsp = read(f,Int); zero = read(f,Int); thw = read(f,Float64) spes = [ [read(f,Int),read(f,Int),read(f,Float64)] for i=1:nsp] ntbme = read(f,Int); massop = read(f,Int); thw = read(f,Float64) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] + for n = 1:ntbme tkey = zeros(Int64,4) - org_ijkl = [read(f,Int16) for k=1:4] - tkey .= org_ijkl - for k=1:4 - tkey[k] = dict_snt2ms[tkey[k]] - end + org_ijkl = [read(f,Int16) for k=1:4];tkey .= org_ijkl totJ = read(f,Int16); Vjj = read(f,Float64); Vpp = read(f,Float64) + if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms); continue;end nth = 2 if tkey[1] % 2 == 1 && tkey[2] % 2 == 1; nth = 1; elseif tkey[3] % 2 == 0 && tkey[4] %2 == 0; nth=3;end @@ -279,8 +305,7 @@ function readsnt_bin(sntf,binfo,to) tkey[1] = c; tkey[2] = d; tkey[3] = a; tkey[4] = b end end - tdict = dicts[nth] - + tdict = dicts[nth] Vjj *= phase Vpp *= phase V2b = Vjj + Vpp*hw/Anum @@ -297,6 +322,31 @@ function readsnt_bin(sntf,binfo,to) return sps,dicts1b,dicts end +function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms) + tf = true + for k=1:4 + org_sntidx = tkey[k] + try + if org_sntidx > lp # neutron sntidx + sntidx = org_sntidx - idxofst + tkey[k] = dict_snt2ms[sntidx] + else #proton sntidx + if org_sntidx <= lpn_calc + tkey[k] = dict_snt2ms[tkey[k]] + else + tf = false + end + end + catch + tf = false + tmp = tkey[k] + nidx = tkey[k] % (lp+1) + @assert nidx >= lpn_calc "something wrong tmp $tmp nidx $nidx" + end + end + return tf +end + function get_nkey_from_abcdarr(tkey;ofst=1000) return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 end @@ -356,7 +406,7 @@ function store_1b2b(sps,dicts1b,dicts,binfo) tdict = dictTBMEs[pnrank] tmdict = dictMonopole[pnrank] for intkey in keys(tdictl) - tkey = zeros(Int64,4) + tkey = zeros(Int64,4) get_abcdarr_from_intkey!(intkey,tkey) ja = sps[tkey[1]].j; jb = sps[tkey[2]].j jc = sps[tkey[3]].j; jd = sps[tkey[4]].j @@ -559,11 +609,16 @@ function def_chan2b(binfo,dicts,sps,Chan1b) tkey[3]=a; tkey[4]=b end intkey = get_nkey_from_abcdarr(tkey) - for JV in tdict[intkey] - tJ = JV[1] - v = JV[3] + JV[4] /Anum + JV[5] * Anum - if Int(tJ) != J;continue;end - vmat[i,j] = vmat[j,i] = v + try + for JV in tdict[intkey] + tJ = JV[1] + v = JV[3] + JV[4] /Anum + JV[5] * Anum + if Int(tJ) != J;continue;end + vmat[i,j] = vmat[j,i] = v + end + catch + #println("tidx $tidx tkey $tkey") + nothing end end end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 918d6e57..2c1b8986 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -5,7 +5,7 @@ main function to carry out HF/HFMBPT calculation from snt file - `nucs::Vector{String}` target nuclei - `sntf` path to input interaction file - `hw` hbar omega -- `emax` emax for HF/IMSRG +- `emax_calc` emax for HF/IMSRG # Optional Arguments - `verbose=false` to see detailed stdout for HF @@ -16,24 +16,25 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",io=stdout) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",io=stdout,return_HFobj=false) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() chiEFTparams = init_chiEFTparams(;io=io) HFdata = prepHFdata(nucs,ref,["E"],corenuc) @timeit to "PreCalc 6j" begin - dict6j,d6j_nabla,d6j_int = PreCalc6j(emax) + dict6j,d6j_nabla,d6j_int = PreCalc6j(emax_calc) end - @timeit to "PreCalc 9j&HOBs" d9j,HOBs = PreCalcHOB(chiEFTparams,d6j_int,to) + @timeit to "PreCalc 9j&HOBs" d9j,HOBs = PreCalcHOB(chiEFTparams,d6j_int,to;emax_calc=emax_calc) @timeit to "read" begin TF = occursin(".bin",sntf) tfunc = ifelse(TF,readsnt_bin,readsnt) nuc = def_nuc(nucs[1],ref,corenuc) - binfo = basedat(nuc,sntf,hw,emax,ref) + binfo = basedat(nuc,sntf,hw,emax_calc,ref) sps,dicts1b,dicts = tfunc(sntf,binfo,to) Z = nuc.Z; N=nuc.N; A=nuc.A - BetaCM = chiEFTparams.BetaCM + BetaCM = chiEFTparams.BetaCM Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) + HCM = InitOp(Chan1b,Chan2bD.Chan2b) TCM = InitOp(Chan1b,Chan2bD.Chan2b) VCM = InitOp(Chan1b,Chan2bD.Chan2b) @@ -44,7 +45,6 @@ function hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=fals aOp!(VCM,fac_HCM) aOp1_p_bOp2!(VCM,HCM,1.0,0.0) CalculateTCM!(TCM,binfo,Chan1b,Chan2bD.Chan2b,sps) - #aOp1_p_bOp2!(TCM,HCM,1.0/A,1.0) update_dicts_withHCM!(HCM,Chan2bD,dicts) end MatOp = Matrix{Float64}[] @@ -56,25 +56,22 @@ function hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=fals for (i,tnuc) in enumerate(nucs) nuc = def_nuc(tnuc,ref,corenuc) Z = nuc.Z; N=nuc.N; A=nuc.A - binfo = basedat(nuc,sntf,hw,emax,ref) + binfo = basedat(nuc,sntf,hw,emax_calc,ref) print(io,"target: $tnuc Ref. => Z=$Z N=$N ") if BetaCM !=0.0 && Aold != A difA_RCM(VCM,Aold,A) aOp1_p_bOp2!(VCM,HCM,1.0,0.0) difA_TCM(TCM,Aold,A) - #aOp1_p_bOp2!(TCM,HCM,1.0/A,1.0) update_dicts_withHCM!(HCM,Chan2bD,dicts) end - recalc_v!(A,dicts) - Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) + Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) if i > 1 update_1b!(binfo,sps,Hamil) update_2b!(binfo,sps,Hamil,dictsnt.dictTBMEs,Chan2bD,dicts) end addHCM1b!(Hamil,HCM,A) addHCM1b!(Hamil,TCM) - @timeit to "HF" begin HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io,E0cm=E0cm) end @@ -87,6 +84,7 @@ function hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=fals end end Aold = A + if return_HFobj; return HFobj;end end if is_show; show(io,to, allocations = true,compact = false);println(""); end return true @@ -99,6 +97,26 @@ function addHCM1b!(Hamil::Operator,HCM::Operator,fac=1.0) return nothing end + + +function check_2bnorm(H,Chan2bD) + Chan2b = Chan2bD.Chan2b + nchan = length(Chan2b) + tnormsum = 0.0 + for ch = 1:nchan + tnorm = norm(H.twobody[ch],2) + tnormsum += tnorm + #if tnorm > 1.e-6 + ## println("ch $ch tnorm $tnorm") + #end + end + println("tnormsum $tnormsum") + println("p1b ",norm(H.onebody[1],2)) + println("n1b ",norm(H.onebody[2],2)) +end + + + function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) Chan2b = Chan2bD.Chan2b nchan = length(Chan2b) @@ -848,7 +866,7 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan b = 2*idx_b if !(b in Chan1b_n[a]);continue;end rho_ab = rho_n[idx_a,idx_b] - tkey[1] = i;tkey[3] = j; tkey[2] = a; tkey[4] = b + tkey[1] = i;tkey[3] = j; tkey[2] = a; tkey[4] = b vmono = dict_pn[tkey] Vt_pn[idx_i,idx_j] += rho_ab * vmono #if rho_ab != 0.0; println("pn: i $i j $j a $a b $b rho $rho_ab key $tkey vmono ",vmono/(sps[i].j+1));end diff --git a/test/logfile.dat b/test/logfile.dat new file mode 100644 index 00000000..8a0aa6ff --- /dev/null +++ b/test/logfile.dat @@ -0,0 +1,26 @@ +--- chiEFTparameters used --- +n_mesh = 10 +pmax_fm = 5.0 +emax = 2 +Nnmax = 20 +chi_order = 4 +calc_NN = true +calc_3N = false +coulomb = true +hw = 20.0 +srg = false +srg_lambda = 2.0 +tbme_fmt = snt.bin +fn_tbme = tbme_em500n3lo_srg2.0hw20emax4.snt.bin +pottype = emn500n4lo +LambdaSFR = 700.0 +target_nlj = Vector{Int64}[] +v_chi_order = 0 +n_mesh_P = 10 +Pmax_fm = 3.0 +kF = 1.35 +BetaCM = 0.0 +----------------------------- +# of two-body states 78 +# of sp states 6 +# of channels 2bstate 31 #TBME = 890 diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index 2f26697c..e97d50f8 100644 --- a/test/optional_parameters.jl +++ b/test/optional_parameters.jl @@ -1,13 +1,12 @@ ###--- ChiralEFT --- -n_mesh = 10 +n_mesh = 50 emax = 2 -chi_order = 4 +chi_order = 3 calc_NN = true calc_3N = false hw = 20.0 srg = false tbme_fmt = "snt.bin" -pottype="emn500n4lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/optional_parameters_snt.jl b/test/optional_parameters_snt.jl new file mode 100644 index 00000000..6febd636 --- /dev/null +++ b/test/optional_parameters_snt.jl @@ -0,0 +1,13 @@ +###--- ChiralEFT --- +n_mesh = 50 +emax = 2 +chi_order = 3 +calc_NN = true +calc_3N = false +hw = 20.0 +srg = false +tbme_fmt = "snt" +### --- IMSRG --- +smax = 500.0 +dsmax = 0.5 +denominatorDelta=0.0 diff --git a/test/runtests.jl b/test/runtests.jl index ccda7f52..78239874 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -3,14 +3,27 @@ using Test @testset "NuclearToolkit.jl" begin - ### generate NN potential + # generate NN potential @test make_chiEFTint() - - ### HFMBPT & VS-IMSRG calculation + @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + + # HFMBPT & VS-IMSRG calculations hw = 20; emax=2 nuc = "He4"; core = "He4"; vspace="p-shell" + nucs = ["He4"] + + ## HF-MBPT from snt/snt.bin + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + sntf = "tbme_em500n3lo_barehw20emax2.snt" + HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + + ## IMSRG sntf = "tbme_emn500n4lo_barehw20emax2.snt.bin" - @test hf_main([nuc],sntf,hw,emax;verbose=false,doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) + @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] From 10f6e787fa37f8cb5fe0cc5803ad684408e0c231 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 10 Sep 2022 09:44:33 +0900 Subject: [PATCH 006/269] test fixed --- .gitignore | 3 +++ test/logfile.dat | 26 -------------------------- test/runtests.jl | 2 +- 3 files changed, 4 insertions(+), 27 deletions(-) delete mode 100644 test/logfile.dat diff --git a/.gitignore b/.gitignore index 057e6557..15aeed65 100644 --- a/.gitignore +++ b/.gitignore @@ -27,3 +27,6 @@ docs/.DS_Store *.snt.bin /snts /flowOmega +logfile.dat +*/logfile.dat + diff --git a/test/logfile.dat b/test/logfile.dat deleted file mode 100644 index 8a0aa6ff..00000000 --- a/test/logfile.dat +++ /dev/null @@ -1,26 +0,0 @@ ---- chiEFTparameters used --- -n_mesh = 10 -pmax_fm = 5.0 -emax = 2 -Nnmax = 20 -chi_order = 4 -calc_NN = true -calc_3N = false -coulomb = true -hw = 20.0 -srg = false -srg_lambda = 2.0 -tbme_fmt = snt.bin -fn_tbme = tbme_em500n3lo_srg2.0hw20emax4.snt.bin -pottype = emn500n4lo -LambdaSFR = 700.0 -target_nlj = Vector{Int64}[] -v_chi_order = 0 -n_mesh_P = 10 -Pmax_fm = 3.0 -kF = 1.35 -BetaCM = 0.0 ------------------------------ -# of two-body states 78 -# of sp states 6 -# of channels 2bstate 31 #TBME = 890 diff --git a/test/runtests.jl b/test/runtests.jl index 78239874..c2239bc3 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -22,7 +22,7 @@ using Test @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_emn500n4lo_barehw20emax2.snt.bin" + sntf = "tbme_emn500n3lo_barehw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From 28e3eac372a16612bf7a9daf90b016b1221dba4f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 10 Sep 2022 10:19:36 +0900 Subject: [PATCH 007/269] test fixed --- test/runtests.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/runtests.jl b/test/runtests.jl index c2239bc3..91c77268 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -22,7 +22,7 @@ using Test @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_emn500n3lo_barehw20emax2.snt.bin" + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From de80a7a354b8fcfc0ec86743b3565e64a555d15c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 11 Sep 2022 16:47:12 +0900 Subject: [PATCH 008/269] minor modification on I/O stuff --- src/chiEFTint/main_chiEFTint.jl | 16 ++-------------- src/chiEFTint/misc_plt_io.jl | 16 ++++++++++++++++ src/hartreefock.jl/main.jl | 4 +++- 3 files changed, 21 insertions(+), 15 deletions(-) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index e132f808..e1ba3a8a 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -15,23 +15,12 @@ The function is exported and can be simply called make_chiEFTint() in your scrip - `Operators::Vector{String}` specifies operators you need to use in LECs calibrations """ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl") - to = TimerOutput() - io=stdout + to = TimerOutput() optHFMBPT=false if (optimizer!="" && nucs != []) || MPIcomm optHFMBPT=true; writesnt=false end - if MPIcomm - @assert optimizer == "MCMC" "when using MPI for make_chiEFTint function, optimizer should be \"MCMC\"" - @assert nucs!=[] "nucs must not be empty if you set MPIcomm=true" - if !isdir("mpilog");run(`mkdir mpilog`);end - MPI.Init() - myrank = MPI.Comm_rank(MPI.COMM_WORLD) - io = open("./mpilog/log_rank"*string(myrank)*".dat","w") - else - io = open("logfile.dat","w") - end - + io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) @@ -48,7 +37,6 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" return true end - """ ChiralEFTobject diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index a91a7cb8..5adf5869 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -265,6 +265,22 @@ function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6 return nothing end +function select_io(MPIcomm,optimizer,nucs;use_stdout=false) + io = stdout + if MPIcomm + @assert optimizer == "MCMC" "when using MPI for make_chiEFTint function, optimizer should be \"MCMC\"" + @assert nucs!=[] "nucs must not be empty if you set MPIcomm=true" + if !isdir("mpilog");run(`mkdir mpilog`);end + MPI.Init() + myrank = MPI.Comm_rank(MPI.COMM_WORLD) + io = open("./mpilog/log_rank"*string(myrank)*".dat","w") + else + io = open("logfile.dat","w") + end + if use_stdout; io = stdout; end + return io +end + function write_spes(chiEFTobj,io,nljsnt,lp,nTBME,nljdict;bin=false) hw = chiEFTobj.hw target_nlj = chiEFTobj.target_nlj diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 2c1b8986..d53af4fd 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,9 +16,10 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",io=stdout,return_HFobj=false) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_HFobj=false) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() + io = open("logfile.dat","w") chiEFTparams = init_chiEFTparams(;io=io) HFdata = prepHFdata(nucs,ref,["E"],corenuc) @timeit to "PreCalc 6j" begin @@ -87,6 +88,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show if return_HFobj; return HFobj;end end if is_show; show(io,to, allocations = true,compact = false);println(""); end + close(io) return true end From 6609bb79acf8ce652b34f142842a35aa4a32a0b5 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 12 Sep 2022 12:19:33 +0900 Subject: [PATCH 009/269] performance improved for calclations with truncated emax --- docs/src/fileformat.md | 3 +- src/chiEFTint/angmom_algebra.jl | 2 +- src/chiEFTint/misc_plt_io.jl | 6 +++- src/hartreefock.jl/hf_mbpt.jl | 14 ++++----- src/hartreefock.jl/io_input.jl | 53 +++++++++++++++++---------------- src/hartreefock.jl/main.jl | 14 ++++----- src/hartreefock.jl/operator.jl | 4 +-- test/runtests.jl | 45 ++++++++++++++-------------- test/runtests.jl~ | 32 ++++++++++++++++++++ 9 files changed, 107 insertions(+), 66 deletions(-) create mode 100644 test/runtests.jl~ diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index 88f9790c..ed61ad34 100644 --- a/docs/src/fileformat.md +++ b/docs/src/fileformat.md @@ -2,7 +2,8 @@ In NuclearToolkit.jl, input/output interactions are in the so-called snt format (or its binary form). The snt format is one used in widely-used shell-model code [KSHELL](https://sites.google.com/alumni.tsukuba.ac.jp/kshell-nuclear/). -If you specify the option `tbme_fmt="snt.bin"` for Chiral EFT interactions, the output becomes binary form, where the integers are in `Int16` (not `Int64`) and floating point numbers are in `Float64`. +If you specify the option `tbme_fmt="snt.bin"` for Chiral EFT interactions, the output becomes binary form. +The integers are in `Int16` for `a,b,c,d,J` (single particle index and total-J of TBME) and `Int64` for others, and the floating point numbers are in `Float64`. Here is an example of w.snt. The comments are not written in the outputs of NuclearToolkit. ``` diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 73463bd0..0bc17ea3 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -887,7 +887,7 @@ The same can be said for HOBs HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) """ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) - emax = maximum([emax_calc,params.emax]) + emax = ifelse(emax_calc!=0,emax_calc,params.emax) Nnmax = params.Nnmax Nmax = max(2*emax,Nnmax) if emax >= 10; Nmax = Nnmax + 10;end diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 5adf5869..48e5de7c 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -257,7 +257,11 @@ function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6 elseif tbme_fmt == "snt.bin" write(io,Int16(fa));write(io,Int16(fb)) write(io,Int16(fc));write(io,Int16(fd));write(io, Int16(Jtot)) - write(io,tv); write(io,vpp) + write(io,Float32(tv)); write(io,Float32(vpp)) + elseif tbme_fmt == "snt.bin64" + write(io,Int16(fa));write(io,Int16(fb)) + write(io,Int16(fc));write(io,Int16(fd));write(io, Int16(Jtot)) + write(io,tv); write(io,vpp) end end end diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 4da781db..0ee141a5 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -17,7 +17,7 @@ E^{(2)} = \\frac{1}{4}\\sum_{abij} \\frac{\\bar{H}^{[2]}_{abij} \\bar{H}^{[2]}_{ \\frac{{}^J\\bar{H}^{[2]}_{\\tilde{a}\\tilde{b}\\tilde{i}\\tilde{j}} {}^J\\bar{H}^{[2]}_{\\tilde{i}\\tilde{j}\\tilde{a}\\tilde{b}}}{\\epsilon^{ab}_{ij}} ``` """ -function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false) +function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false,io=stdout) p_sps = modelspace.p_sps n_sps = modelspace.n_sps sps = modelspace.sps @@ -75,14 +75,14 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false) end end if verbose - println("EMP2 ",@sprintf("%9.3f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), + println(io,"EMP2 ",@sprintf("%9.3f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), " pp ",@sprintf("%9.3f",EMP2_pp)," pn ",@sprintf("%9.3f",EMP2_pn)," nn ",@sprintf("%9.3f",EMP2_nn)) end return EMP2 end """ - HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to) + HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=stdout) Calculate 2nd order correction to HF energy ```math @@ -118,7 +118,7 @@ E^{(3)}= Ref. Many-Body Methods in Chemistry and Physics by Isaiah Shavitt and Rodney J. Bartlett (2009, Cambridge Molecular Science). More details can be found in e.g. Dr. thesis by A.Tichai (2017, TU Darmstadt). """ -function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;verbose=false) +function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;verbose=false,io=io) p_sps = modelspace.p_sps n_sps = modelspace.n_sps sps = modelspace.sps @@ -129,7 +129,7 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to return 0.0 end e1b = Float64[ ] - for i = 1:length(e1b_p) + for i in eachindex(e1b_p) push!(e1b,e1b_p[i]); push!(e1b,e1b_n[i]) end EMP3 = EMP3_pp = EMP3_ph = EMP3_hh = 0.0 @@ -183,7 +183,7 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to keychs = [ zeros(Int64,3) for i=1:nthre] keyabs = [ zeros(Int64,2) for i=1:nthre] Ethreads = zeros(Float64,nthre) - @threads for idxa = 1:length(allps) + @threads for idxa in eachindex(allps) a = allps[idxa] threid = threadid() key6j = keys6j[threid] @@ -244,7 +244,7 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to EMP3_ph = sum(Ethreads) EMP3 = EMP3_pp + EMP3_hh + EMP3_ph if verbose - println("pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh), + println(io,"pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh), " ph ",@sprintf("%9.3f",EMP3_ph)," EMP3 ",@sprintf("%9.3f",EMP3)) end return EMP3 diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 035e13ec..22f0c05c 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -155,7 +155,7 @@ function readsnt(sntf,binfo,to) tkey[2] = parse(Int64,cj) tkey[3] = parse(Int64,ck) tkey[4] = parse(Int64,cl) - if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms); continue;end + if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to); continue;end nth = 2 if tkey[1] % 2 == 1 && tkey[2] % 2 == 1; nth = 1; elseif tkey[3] % 2 == 0 && tkey[4] %2 == 0; nth=3;end @@ -252,7 +252,7 @@ end readsnt(sntf,binfo,to) Function to read snt.bin file. """ -function readsnt_bin(sntf,binfo,to) +function readsnt_bin(sntf,binfo,to;use_Float64=false) Anum=binfo.nuc.Aref;hw=binfo.hw;emax_calc = binfo.emax f = open(sntf,"r") lp = read(f,Int); ln = read(f,Int) @@ -284,10 +284,15 @@ function readsnt_bin(sntf,binfo,to) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] for n = 1:ntbme - tkey = zeros(Int64,4) + tkey = zeros(Int64,4) org_ijkl = [read(f,Int16) for k=1:4];tkey .= org_ijkl - totJ = read(f,Int16); Vjj = read(f,Float64); Vpp = read(f,Float64) - if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms); continue;end + totJ = read(f,Int16) + if use_Float64 + Vjj = read(f,Float64); Vpp = read(f,Float64) + else + Vjj = Float64(read(f,Float32)); Vpp = Float64(read(f,Float32)) + end + if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to); continue;end nth = 2 if tkey[1] % 2 == 1 && tkey[2] % 2 == 1; nth = 1; elseif tkey[3] % 2 == 0 && tkey[4] %2 == 0; nth=3;end @@ -312,36 +317,34 @@ function readsnt_bin(sntf,binfo,to) nkey = get_nkey_from_abcdarr(tkey) t = get(tdict,nkey,false) Vcm= 0.0 + tJ = totJ * 1.0 if t == false - tdict[nkey] = [ [totJ,V2b,Vjj,Vpp*hw,Vcm] ] + tdict[nkey] = [ [tJ,V2b,Vjj,Vpp*hw,Vcm] ] else - push!(tdict[nkey],[totJ,V2b,Vjj,Vpp*hw,Vcm]) - end + push!(tdict[nkey],[tJ,V2b,Vjj,Vpp*hw,Vcm]) + end end close(f) return sps,dicts1b,dicts end -function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms) +function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to) tf = true - for k=1:4 + for k in eachindex(tkey) org_sntidx = tkey[k] - try - if org_sntidx > lp # neutron sntidx - sntidx = org_sntidx - idxofst - tkey[k] = dict_snt2ms[sntidx] - else #proton sntidx - if org_sntidx <= lpn_calc - tkey[k] = dict_snt2ms[tkey[k]] - else - tf = false - end + if org_sntidx > lp # neutron sntidx + sntidx = org_sntidx - idxofst + dicget = get(dict_snt2ms,sntidx,0) + if dicget == 0 + return false + end + tkey[k] = dicget + else #proton sntidx + if org_sntidx <= lpn_calc + tkey[k] = dict_snt2ms[tkey[k]] + else + return false end - catch - tf = false - tmp = tkey[k] - nidx = tkey[k] % (lp+1) - @assert nidx >= lpn_calc "something wrong tmp $tmp nidx $nidx" end end return tf diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index d53af4fd..afb86087 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -31,7 +31,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show tfunc = ifelse(TF,readsnt_bin,readsnt) nuc = def_nuc(nucs[1],ref,corenuc) binfo = basedat(nuc,sntf,hw,emax_calc,ref) - sps,dicts1b,dicts = tfunc(sntf,binfo,to) + @time sps,dicts1b,dicts = tfunc(sntf,binfo,to) Z = nuc.Z; N=nuc.N; A=nuc.A BetaCM = chiEFTparams.BetaCM Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) @@ -81,7 +81,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show else if "Rp2" in Operators Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) end end Aold = A @@ -185,7 +185,7 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to; HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io) if "Rp2" in Operators Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) end end return true @@ -649,8 +649,8 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, modelspace = ModelSpace(p_sps,n_sps,sps,occ_p,occ_n,holes,particles,spaces) ## Calc. Gamma (2bchanel matrix element) calc_Gamma!(Gamma,sps,Cp,Cn,V2,Chan2b,maxnpq) - EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=true) - EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to) + EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=true,io=io) + EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=io) exists = get(amedata,binfo.nuc.cnuc,false) Eexp = 0.0 if exists==false @@ -659,7 +659,7 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, else Eexp = - binfo.nuc.A * amedata[binfo.nuc.cnuc][1]/1000.0 println(io,"E_HF ", @sprintf("%12.4f",E0), - " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: "*@sprintf("%12.3f", Eexp)) + " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: "*@sprintf("%12.3f", Eexp)) end println("") tmp = tHFdata.data @@ -681,7 +681,7 @@ This function returns object with HamiltonianNormalOrdered (HNO) struct type, wh """ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to; - itnum=100,verbose=false,HFtol=1.e-9,inttype="snt",io=stdout,E0cm=0.0) + itnum=100,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT dim1b = div(length(sps),2) mat1b = zeros(Float64,dim1b,dim1b) diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index d3860f0f..802e528f 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -685,7 +685,7 @@ end evaluate charge radii with HFMBPT """ -function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,MatOp,to) +function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,MatOp,to;io=stdout) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -711,7 +711,7 @@ function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6 end ctxt = " HF+PT => " * RPT end - println(" HF point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",Rch," ",ctxt) + println(io," HF point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",Rch," ",ctxt) getNormalOrderedO(binfo,HFobj,Op_Rp2,Chan1b,Chan2bD,dict6j,to) return nothing end diff --git a/test/runtests.jl b/test/runtests.jl index 91c77268..69a0c663 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -3,30 +3,31 @@ using Test @testset "NuclearToolkit.jl" begin - # generate NN potential - @test make_chiEFTint() - @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + @testset "generate NN potential" begin + @test make_chiEFTint() + @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + end - # HFMBPT & VS-IMSRG calculations - hw = 20; emax=2 - nuc = "He4"; core = "He4"; vspace="p-shell" - nucs = ["He4"] + @testset "HFMBPT & VS-IMSRG calculations" begin + hw = 20; emax=2 + nuc = "He4"; core = "He4"; vspace="p-shell" + nucs = ["He4"] - ## HF-MBPT from snt/snt.bin - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" - HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_em500n3lo_barehw20emax2.snt" - HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + ## HF-MBPT from snt/snt.bin + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + sntf = "tbme_em500n3lo_barehw20emax2.snt" + HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 - ## IMSRG - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" - @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) + ## IMSRG + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) - ## shell model calculation - vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] - @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) - + ## shell model calculation + vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] + @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) + end end diff --git a/test/runtests.jl~ b/test/runtests.jl~ new file mode 100644 index 00000000..91c77268 --- /dev/null +++ b/test/runtests.jl~ @@ -0,0 +1,32 @@ +using NuclearToolkit +using Test + +@testset "NuclearToolkit.jl" begin + + # generate NN potential + @test make_chiEFTint() + @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + + # HFMBPT & VS-IMSRG calculations + hw = 20; emax=2 + nuc = "He4"; core = "He4"; vspace="p-shell" + nucs = ["He4"] + + ## HF-MBPT from snt/snt.bin + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + sntf = "tbme_em500n3lo_barehw20emax2.snt" + HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) + Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + + ## IMSRG + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) + + ## shell model calculation + vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] + @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) + +end From 0ae3acfd3e38afce1e9a76bcbdb76cb07c04a74c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 12 Sep 2022 12:19:54 +0900 Subject: [PATCH 010/269] performance improved for calclations with truncated emax --- test/runtests.jl~ | 32 -------------------------------- 1 file changed, 32 deletions(-) delete mode 100644 test/runtests.jl~ diff --git a/test/runtests.jl~ b/test/runtests.jl~ deleted file mode 100644 index 91c77268..00000000 --- a/test/runtests.jl~ +++ /dev/null @@ -1,32 +0,0 @@ -using NuclearToolkit -using Test - -@testset "NuclearToolkit.jl" begin - - # generate NN potential - @test make_chiEFTint() - @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") - - # HFMBPT & VS-IMSRG calculations - hw = 20; emax=2 - nuc = "He4"; core = "He4"; vspace="p-shell" - nucs = ["He4"] - - ## HF-MBPT from snt/snt.bin - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" - HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_em500n3lo_barehw20emax2.snt" - HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 - - ## IMSRG - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" - @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) - - ## shell model calculation - vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] - @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) - -end From 902c06b66ff32a558dff5940862dedf326b671d1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 12 Sep 2022 15:35:42 +0900 Subject: [PATCH 011/269] I/O stuff fixed --- docs/src/fileformat.md | 2 +- src/chiEFTint/main_chiEFTint.jl | 2 +- src/chiEFTint/misc_plt_io.jl | 15 +++++++++------ src/hartreefock.jl/main.jl | 9 ++++----- 4 files changed, 15 insertions(+), 13 deletions(-) diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index ed61ad34..3fc22972 100644 --- a/docs/src/fileformat.md +++ b/docs/src/fileformat.md @@ -3,7 +3,7 @@ In NuclearToolkit.jl, input/output interactions are in the so-called snt format (or its binary form). The snt format is one used in widely-used shell-model code [KSHELL](https://sites.google.com/alumni.tsukuba.ac.jp/kshell-nuclear/). If you specify the option `tbme_fmt="snt.bin"` for Chiral EFT interactions, the output becomes binary form. -The integers are in `Int16` for `a,b,c,d,J` (single particle index and total-J of TBME) and `Int64` for others, and the floating point numbers are in `Float64`. +The integers are in `Int16` for `a,b,c,d,J` (single particle index and total-J of two-body matrix elements, TBMEs) and `Int64` for others, and the floating point numbers for TBMEs are in `Float32` (by default). Here is an example of w.snt. The comments are not written in the outputs of NuclearToolkit. ``` diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index e1ba3a8a..d13d96d6 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -20,7 +20,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" if (optimizer!="" && nucs != []) || MPIcomm optHFMBPT=true; writesnt=false end - io = select_io(MPIcomm,optimizer,nucs) + io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 48e5de7c..5fb90991 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -147,12 +147,13 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) if params.pottype =="emn500n4lo"; @assert params.chi_order <=4 "chi_order must be <= 4 for pottype=emn500n4lo" ;end if params.pottype =="emn500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=emn500n3lo" ;end if params.pottype =="em500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=em500n3lo" ;end - - println(io,"--- chiEFTparameters used ---") - for fieldname in fieldnames(typeof(params)) - println(io,"$fieldname = ",getfield(params,fieldname)) + if io != nothing + println(io,"--- chiEFTparameters used ---") + for fieldname in fieldnames(typeof(params)) + println(io,"$fieldname = ",getfield(params,fieldname)) + end + println(io,"-----------------------------") end - println(io,"-----------------------------") return nothing end @@ -269,7 +270,7 @@ function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6 return nothing end -function select_io(MPIcomm,optimizer,nucs;use_stdout=false) +function select_io(MPIcomm,optimizer,nucs;use_stdout=false,fn="") io = stdout if MPIcomm @assert optimizer == "MCMC" "when using MPI for make_chiEFTint function, optimizer should be \"MCMC\"" @@ -278,6 +279,8 @@ function select_io(MPIcomm,optimizer,nucs;use_stdout=false) MPI.Init() myrank = MPI.Comm_rank(MPI.COMM_WORLD) io = open("./mpilog/log_rank"*string(myrank)*".dat","w") + elseif fn !="" + io = open(fn,"w") else io = open("logfile.dat","w") end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index afb86087..50c957df 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,11 +16,11 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_HFobj=false) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_HFobj=false,oupfn="") @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() - io = open("logfile.dat","w") - chiEFTparams = init_chiEFTparams(;io=io) + io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) + chiEFTparams = init_chiEFTparams(;io=nothing) HFdata = prepHFdata(nucs,ref,["E"],corenuc) @timeit to "PreCalc 6j" begin dict6j,d6j_nabla,d6j_int = PreCalc6j(emax_calc) @@ -31,7 +31,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show tfunc = ifelse(TF,readsnt_bin,readsnt) nuc = def_nuc(nucs[1],ref,corenuc) binfo = basedat(nuc,sntf,hw,emax_calc,ref) - @time sps,dicts1b,dicts = tfunc(sntf,binfo,to) + sps,dicts1b,dicts = tfunc(sntf,binfo,to) Z = nuc.Z; N=nuc.N; A=nuc.A BetaCM = chiEFTparams.BetaCM Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) @@ -88,7 +88,6 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show if return_HFobj; return HFobj;end end if is_show; show(io,to, allocations = true,compact = false);println(""); end - close(io) return true end From 8aac957f01a008541d1dbd6ca240641cff055fb8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 12 Sep 2022 17:12:11 +0900 Subject: [PATCH 012/269] v0.1.3 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 20d414bb..d1ac0d60 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.1.2" +version = "0.1.3" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From 1d21143c8b14b2bf325e04662b2c68462620d72a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 15 Sep 2022 21:34:49 +0900 Subject: [PATCH 013/269] remove redundant function for HOB --- src/IMSRG.jl/imsrg_util.jl | 1 - src/ShellModel/eigenvector_continuation.jl | 24 +- src/ShellModel/shellmodel_main.jl | 12 +- src/ShellModel/transit.jl | 13 +- src/chiEFTint/angmom_algebra.jl | 325 +++++---------------- src/chiEFTint/calibration.jl | 30 +- src/chiEFTint/main_chiEFTint.jl | 75 +++-- src/chiEFTint/misc_plt_io.jl | 87 ++++++ src/chiEFTint/pionexchange.jl | 2 +- src/hartreefock.jl/io_input.jl | 4 +- src/hartreefock.jl/main.jl | 44 ++- test/runtests.jl | 9 +- 12 files changed, 252 insertions(+), 374 deletions(-) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 1558f1ca..4463add9 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -683,7 +683,6 @@ function IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) write_omega_bin(binfo,IMSRGobj.n_written_omega[1],nOmega) IMSRGobj.n_written_omega[1] += 1 - #show(to, allocations = true,compact = false);println("") return nothing end function NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) diff --git a/src/ShellModel/eigenvector_continuation.jl b/src/ShellModel/eigenvector_continuation.jl index 8c25bbf3..3aa0be7d 100644 --- a/src/ShellModel/eigenvector_continuation.jl +++ b/src/ShellModel/eigenvector_continuation.jl @@ -213,7 +213,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; nothing end #@timeit to "read sample wavs." begin - svecs = [ zeros(Float64,1) ];deleteat!(svecs,1) + svecs = Vector{Float64}[ ] wfinfos = [ ] for fidx = 0:num_ECsample-1 inpf = path_to_samplewav*target_nuc*"_tmp_$fidx"*"_j"*string(tJ)*".wav" @@ -301,8 +301,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; close(io) end end - show(to, allocations = true, compact = true) - println("\n\n") + show_TimerOutput_results(to) return nothing end @@ -457,10 +456,7 @@ function solveEC(Hs,target_nuc,tJNs; if length(Hs) > 1 && exact_logf != "" @timeit to "scatter plot" plot_EC_scatter(target_nuc,Hs,sumV,tJNs,Dims,exlines) end - if is_show - show(to, allocations = true, compact = false) - end - #println("") + show_TimerOutput_results(to) return nothing end @@ -573,7 +569,7 @@ function solveEC_UQ(Hs,target_nuc,tJNs,Erefs,errors; ln_int = length(iSPEs[1])+length(V1s[1])+length(V0s[1]) Vint = zeros(Float64,ln_int) - iThetas = [ zeros(Float64,ln_int)];deleteat!(iThetas,1) + iThetas = Vector{Float64}[ ] #AllThetas = [ [ zeros(Float64,ln_int)] for i = 1:num_replica] #for i=1:num_replica; deleteat!(AllThetas[i],1); end nSPEs = deepcopy(iSPEs); nV1s = deepcopy(V1s); nV0s = deepcopy(V0s) @@ -597,7 +593,7 @@ function solveEC_UQ(Hs,target_nuc,tJNs,Erefs,errors; println(tx) #plot_MCMC_PT(iThetas,Ts,llhs,tJNs,Ens,Erefs) write_history(iThetas,Ts,llhs,tJNs,Ens) - show(to, allocations = true, compact = false) + show_TimerOutput_results(to) println("") return nothing end @@ -658,7 +654,7 @@ function plot_from_history(Hs,target_nuc,tJNs,Erefs,Eexact,intf;path="./history/ nr = read(io,Int64) Ns = read(io,Int64) Np = read(io,Int64) - Thetas = [ Float64[1.0] ] ;deleteat!(Thetas,1) + Thetas = Vector{Float64}[ ] for i=1:Ns push!(Thetas,[read(io,Float64) for i=1:Np]) end @@ -668,7 +664,7 @@ function plot_from_history(Hs,target_nuc,tJNs,Erefs,Eexact,intf;path="./history/ nr = read(io,Int64) Ns = read(io,Int64) Ts = [read(io,Float64) for i=1:nr] - llhs = [ Float64[1.0] ];deleteat!(llhs,1) + llhs = Vector{Float64}[ ] for i=1:nr push!(llhs,[read(io,Float64) for i=1:Ns]) end @@ -681,7 +677,7 @@ function plot_from_history(Hs,target_nuc,tJNs,Erefs,Eexact,intf;path="./history/ io = open(inpf,"r") nr = read(io,Int64) Ns = read(io,Int64) - Ens = [ Float64[1.0] ];deleteat!(Ens,1) + Ens = Vector{Float64}[ ] for i=1:num_states push!(Ens,[read(io,Float64) for i = 1:Ns]) end @@ -805,7 +801,7 @@ function intMCMC_PT(itnum_MCMC,burnin,var_M,Ts, en_s = [ [ zeros(Float64,tmp[2]) for i =1:num_history] for tmp in tJNs ] #### - jobs = [ [0,0] ]; deleteat!(jobs,1) + jobs = Vector{Int64}[ ] for jidx = 1:lnJ info = Allinfos[jidx] for idx = 1:length(AllTDs[jidx]) @@ -1362,7 +1358,7 @@ function prepTBTD(tJ,idxs,p_sps,n_sps, vec_ani_p = [false for i = 1:lp];vec_cre_p = [false for i = 1:lp] vec_ani_n = [false for i = 1:ln];vec_cre_n = [false for i = 1:ln] retM = [0,0,0] - bif_idxs=[ [0,0,0] ];deleteat!(bif_idxs,1) + bif_idxs= Vector{Int64}[ ] for i = 1:lblock for j=i:lblock push!(bif_idxs,[i,j,idx_from_ij(i,j,lblock)]) diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index e6177134..e0a2f144 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -240,9 +240,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, writeRitzvecs(mdim,Mtot,en[1],totJs,Rvecs,oupf) end end - if is_show - show(to, allocations = true,compact = true);println("") - end + show_TimerOutput_results(to;tf=is_show) #println("sntf: $sntf") if length(target_J) == 0 println("J $totJs") @@ -346,8 +344,7 @@ end to define the single particle states specified by m_z """ function def_mstates(p_sps,n_sps) - mstates_p = [[1]]; mstates_n = [[1]]; mz_p = Int64[]; mz_n = Int64[] - deleteat!(mstates_p,1); deleteat!(mstates_n,1) + mstates_p = Vector{Int64}[] ; mstates_n = Vector{Int64}[]; mz_p = Int64[]; mz_n = Int64[] for (pidx,tsps) in enumerate(p_sps) n,l,j,tz = tsps for mz = -j:2:j;push!(mstates_p,[n,l,j,tz,mz,pidx]);push!(mz_p,mz);end @@ -1485,8 +1482,6 @@ function prep_J(tdims,p_sps,n_sps, end end #end - #show(to, allocations = true,compact = false) - #println("") return oPP,oNN,oPNu,oPNd end @@ -1574,9 +1569,6 @@ function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, end end end - #end - #show(to, allocations = true,compact = false) - #println("") return nothing end diff --git a/src/ShellModel/transit.jl b/src/ShellModel/transit.jl index 81f3e490..0f7834d9 100644 --- a/src/ShellModel/transit.jl +++ b/src/ShellModel/transit.jl @@ -500,7 +500,7 @@ end function calc_bifs(Mps_l,Mns_l,Mtot_l,Mps_r,Mns_r,Mtot_r) # for right wav - blocks_r = [ [0,0] ]; deleteat!(blocks_r,1) + blocks_r = Vector{Int64}[ ] for Mp in Mps_r for Mn in Mns_r if Mp + Mn == Mtot_r @@ -508,7 +508,7 @@ function calc_bifs(Mps_l,Mns_l,Mtot_l,Mps_r,Mns_r,Mtot_r) end end end - blocks_l = [ [0,0] ]; deleteat!(blocks_l,1) + blocks_l = Vector{Int64}[ ] for Mp in Mps_l for Mn in Mns_l if Mp + Mn == Mtot_l @@ -516,8 +516,8 @@ function calc_bifs(Mps_l,Mns_l,Mtot_l,Mps_r,Mns_r,Mtot_r) end end end - p_bifs = [ [0,0] ]; deleteat!(p_bifs,1) - n_bifs = [ [0,0] ]; deleteat!(n_bifs,1) + p_bifs = Vector{Int64}[ ] + n_bifs = Vector{Int64}[ ] for (ir,bl_r) in enumerate(blocks_r) Mpr,Mnr = bl_r @@ -702,10 +702,7 @@ function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; end end end - if is_show - show(to, allocations = true,compact = false) - end - println("") + show_TimerOutput_results(to;tf=is_show) return nothing end diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 0bc17ea3..59aecd9a 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -1,7 +1,7 @@ """ wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) -calculate Wigner 9j symbols, all j should be given as integer (0,1,...) or halfinteger (3/2, 3//2,...) +calculate Wigner's 9j symbols, all j should be given as integer (0,1,...) or halfinteger (3/2, 3//2,...) """ function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) s= 0.0 @@ -70,11 +70,11 @@ function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) end """ - TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) + TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) -Function to carry out Talmi-Mochinsky transformation +Function to carry out Talmi-Mochinsky transformation to get NN interaction in HO space. """ -function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) +function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) V12ab = Vrel(chiEFTobj,to) params = chiEFTobj.params dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; @@ -82,18 +82,13 @@ function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) nTBME = chiEFTobj.nTBME; infos = chiEFTobj.infos; izs_ab = chiEFTobj.izs_ab dict6j = chiEFTobj.dict6j; d6j_nabla = chiEFTobj.d6j_nabla X9 = chiEFTobj.X9; U6 = chiEFTobj.U6 - emax = chiEFTobj.params.emax; Nrmax = 2*emax - nume = zeros(Int64,Nrmax+1,Nrmax+1) - numknn = [ [ [ zeros(Int64,div(K1,2)+1,div(KK-K1,2)+1) for K1=0:KK] for Lam=0:KK] for KK=0:Nrmax] - Ndim = [ zeros(Int64,i) for i=1:Nrmax+1] - Transbk= Float64[] - + emax = chiEFTobj.params.emax; Nrmax = 2*emax sp_P5_9j = [ wigner9j(1,1,0,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,0,1//2,1//2,1,1//2,1//2,1); wigner9j(1,1,2,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,2,1//2,1//2,1,1//2,1//2,1)] cg1s = [clebschgordan(Float64,1,0,1,0,0,0),clebschgordan(Float64,1,0,1,0,2,0)] nofst = 0 - nljsnt = [ [0,0] ]; deleteat!(nljsnt,1) - for temax = 0:emax #2n +l = temax + nljsnt = Vector{Int64}[] + for temax = 0:emax for l = temax%2:2:temax n = div(temax-l,2) jmin = 2*l-1 @@ -104,67 +99,6 @@ function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) end end end - - f_mb,g_mb,w_mb = def_fgw() - num=0 - for KK=0:Nrmax - for Lam=0:KK - nume[KK+1,Lam+1]=num #nume(KK,Lam)=num - for K1=0:KK - K2=KK-K1 - if K2 < K1; continue;end - for N1=0:div(K1,2) - L1=K1-2*N1 - for N2=0:div(K2,2) - L2=K2-2*N2 - for K3=0:KK - K4=KK-K3 - if K4 < K3;continue;end - for N3=0:div(K3,2)#N3=0,K3/2 - L3=K3-2*N3 - for N4=0:div(K4,2) - L4=K4-2*N4 - if abs(L1-L2) > Lam || (L1+L2) < Lam;continue;end - if 2*N1+L1+2*N2+L2 != KK;continue;end - if abs(L3-L4) > Lam || (L3+L4) < Lam;continue;end - if 2*N3+L3+2*N4+L4 != KK;continue;end - num=num+1 - if KK <= Nrmax - fmosh = gmosh(N1,L1,N2,L2,N3,L3,N4,L4,Lam,1.0,f_mb,g_mb,w_mb) - push!(Transbk,fmosh) - end - end - end - end - end - end - end - end - end - #println("dim. of HO brackets = $num") - for KK=0:Nrmax - tarr = numknn[KK+1] - for Lam=0:KK - num = 0 - tar2 = tarr[Lam+1] - for K1=0:KK - K2=KK-K1 - tar3 = tar2[K1+1] - if K2 < K1; continue;end - for N1=0:div(K1,2) # do N2=0,K2/2 - L1=K1-2*N1 - for N2=0:div(K2,2) - L2=K2-2*N2 - if abs(L1-L2) >Lam || L1+L2 < Lam;continue;end - if 2*N1+L1+2*N2+L2 != KK; continue;end - num=num+1 - tar3[N1+1,N2+1]=num - end - end - end - Ndim[KK+1][Lam+1]=num - end - end nljdict = Dict{Int64,Int64}() if writesnt target_nlj = params.target_nlj @@ -188,21 +122,19 @@ function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) tbmes = [ Dict{Vector{Int64},Vector{Vector{Float64}}}() for pnrank=1:3] tkeys = [zeros(Int64,4) for i=1:4] key6j = zeros(Int64,5) - t2vs=[zeros(Int64,2) for i=1:nthreads()] t5vs=[zeros(Int64,5) for i=1:nthreads()] @inbounds for ich in eachindex(infos) #1:length(infos) izz,ip,Jtot,ndim=infos[ich] pnrank = Int(div(izz,2))+2 izs = izs_ab[ich] vv = zeros(Float64,ndim,ndim) - @timeit to "vtrans" @inbounds @threads for i = 1:ndim - t2v=t2vs[threadid()] + #@timeit to "vtrans" @inbounds @threads for i = 1:ndim + @timeit to "vtrans" for i = 1:ndim t5v=t5vs[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] - v12 = vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id, - nljsnt,V12ab,nume,numknn,Ndim,Transbk,t2v,t5v,to) + v12 = vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) if chiEFTobj.params.v_chi_order >= 1 vvs = zeros(Float64,5) NLOvs(params,dLECs,vvs,xr,wr,xrP,wrP,Rnl,RNL,cg1s,sp_P5_9j,nljsnt,pnrank,ip, @@ -289,8 +221,7 @@ function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to end function red_nabla_l(n1,l1,n2,l2) - #""" b* in l-reduced m.e. - #N.B. l1, l2 are not żd """ + # b* in l-reduced m.e. if n1 == n2 && l1 == l2+1 return -sqrt((l2 + 1.0)*(n2 + l2 + 1.5)) elseif n1 == n2-1 && l1 == l2+1 @@ -305,7 +236,7 @@ function red_nabla_l(n1,l1,n2,l2) end function red_nabla_j(nlj1, nlj2) - # b* N.B. l1, l2 are not doubled """ + # b* l1, l2 are not doubled n1, l1, j1 = nlj1 n2, l2, j2 = nlj2 ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * @@ -313,7 +244,7 @@ function red_nabla_j(nlj1, nlj2) return ret end function red_nabla_j(nlj1,nlj2,d6j,key6j) - # b* N.B. l1, l2 are not doubled """ + # b* l1, l2 are not doubled # j1//2 j2//2 1; l2 l1 1//2 n1, l1, j1 = nlj1 n2, l2, j2 = nlj2 @@ -330,10 +261,9 @@ end """ kinetic_ob(nlj1, nlj2) -calc. kinetic one-body contribution +calc. kinetic one-body contribution """ function kinetic_ob(nlj1, nlj2) - #""" """ n1, l1, j1 = nlj1 n2, l2, j2 = nlj2 ret = 0.0 @@ -351,10 +281,9 @@ end """ kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) -calc. kinetic two-body contribution using preallocated 6j Dict +calc. kinetic two-body contribution _J using preallocated 6j Dict, _J """ function kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) - #""" _J """ n1, l1, j1, tz1 = nljtz1; n2, l2, j2, tz2 = nljtz2 n3, l3, j3, tz3 = nljtz3; n4, l4, j4, tz4 = nljtz4 nlj1 = @view nljtz1[1:3] @@ -378,7 +307,6 @@ function kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) ret = (-1)^((j2+j3)//2+J) * t6j * nabla1324 else @error "error in kinetic_tb" - exit() end return norm*ret end @@ -391,7 +319,7 @@ end """ HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1) -To calc. harmonic oscillator brackets, ``_d``. +To calc. harmonic oscillator brackets (HOBs), ``_d``. The phase ``(-1)^(N+n+n1+n2)`` is needed to reproduce Tab.1 of [1]. ## Reference: @@ -399,7 +327,7 @@ The phase ``(-1)^(N+n+n1+n2)`` is needed to reproduce Tab.1 of [1]. [2] G.P.Kamuntavicius et al., Nucl.Phys. A695 (2001) 191-201 """ -function HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1) +function HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1,with_phase=true) e1 = 2*n1+l1 e2 = 2*n2+l2 e = 2*n+l @@ -423,7 +351,7 @@ function HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1) if t2 == 0.0;continue;end t2 *= Ghob(e1,l1,ea,la,eb,lb) * Ghob(e2,l2,ec,lc,ed,ld) if t2 == 0.0;continue;end - t2 *= Ghob(E,L,ea,la,ec,lc) * Ghob(e,l,eb,lb,ed,ld) + t2 *= Ghob(E,L,ea,la,ec,lc) * Ghob(e,l,eb,lb,ed,ld) if t2 == 0.0;continue;end sum += t2 end @@ -431,7 +359,7 @@ function HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1) end end end - return Float64(t1*sum)*phase + return ifelse(with_phase,Float64(t1*sum) *phase,Float64(t1*sum)) end function mydoublefactorial(n::Integer) @@ -496,8 +424,6 @@ function tri_check(ja,jb,jc) end function gmosh2(nl, ll, nr, lr, n1, l1, n2, l2, lm, d::Float64,dWs,tkey9j,dict9j_HOB,to) - # dWS: dWS2n or dWS3n struct - # NN => mainly d=1,3N => d=1/3 targetdict = dict9j_HOB[lm+1] r = 0.0 ee = 2*nl + ll @@ -613,8 +539,6 @@ function gmosh(n,l,nc,lc,n1,l1,n2,l2,lr,d,f_mb,g_mb,w_mb) bc += -f_mb[div(k2+lc-k1,2)+1]-f_mb[div(lc+k1-k2,2)+1] bc += -f_mb[div(k2+l2-j2,2)+1]-f_mb[div(l2+j2-k2,2)+1] bc += -f_mb[div(j2+k2-l2,2)] - #println("bc $bc") - cfac=p*exp(bc) sxy=0.0 ixf=min(k1+k1,k1+k2-lc)-1 @@ -673,18 +597,15 @@ function def_fgw(;maxjj=200) return f_mb,g_mb,w_mb end -function vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id, - nljsnt,V12ab,nume,numknn,Ndim,Transbk,t2v,t5v,to) - emax = chiEFTobj.params.emax +function vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch ret = 0.0 na,la,jda = nljsnt[ia]; nb,lb,jdb = nljsnt[ib] nc,lc,jdc = nljsnt[ic]; nd,ld,jdd = nljsnt[id] lrmax = jmax + 1 - Nrmax = 2*emax - mab=2*na+la+2*nb+lb; mcd=2*nc+lc+2*nd+ld + Eab=2*na+la+2*nb+lb; Ecd=2*nc+lc+2*nd+ld TF = false - if izz != iza+izb || izz != izc+izd; TF;end + if izz != iza+izb || izz != izc+izd; TF=true;end if Jtot > div(jda+jdb,2) || Jtot < abs(div(jda-jdb,2)); TF=true;end if Jtot > div(jdc+jdd,2) || Jtot < abs(div(jdc-jdd,2)); TF=true;end if (-1)^(la+lb) != ip || (-1)^(lc+ld) != ip; TF=true;end @@ -696,64 +617,36 @@ function vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id, tX9 = X9[S+1] U6_s = U6_j[S+1] tarr_pwch = arr_pwch[pnrank][S+1] - lmax1=min(Jtot+S,la+lb) - lmin1=max(abs(Jtot-S),abs(la-lb)) - if lmin1 > lmax1;continue;end - lmax2=min(Jtot+S,lc+ld) - lmin2=max(abs(Jtot-S),abs(lc-ld)) - if lmin2 > lmax2;continue;end + lmax1=min(Jtot+S,la+lb); lmin1=max(abs(Jtot-S),abs(la-lb)); if lmin1 > lmax1;continue;end + lmax2=min(Jtot+S,lc+ld); lmin2=max(abs(Jtot-S),abs(lc-ld)); if lmin2 > lmax2;continue;end @inbounds for Lam=lmin1:lmax1 Ja = jda-2*la; Jb = jdb-2*lb - t5v[1] = la;t5v[2] = Ja;t5v[3] = lb; - t5v[4] = Jb;t5v[5] = Lam - ttX9 = tX9[Jtot+1] + t5v[1] = la;t5v[2] = Ja;t5v[3] = lb;t5v[4] = Jb;t5v[5] = Lam + ttX9 = tX9[Jtot+1] x1= get(ttX9,t5v,0.0) * (-1)^Lam U6_lam1 = U6_s[Lam+1] @inbounds for Lamp=lmin2:lmax2 Jc = jdc-2*lc; Jd = jdd-2*ld - t5v[1] = lc;t5v[2] = Jc;t5v[3] = ld - t5v[4] = Jd;t5v[5] = Lamp + t5v[1] = lc;t5v[2] = Jc;t5v[3] = ld;t5v[4] = Jd;t5v[5] = Lamp x2=get(ttX9,t5v,0.0) * (-1)^Lamp - kncu=div(mab,2) U6_lam2 = U6_s[Lamp+1] - @inbounds for Ncm=0:kncu - klcmax=min((mab-2*Ncm),(mcd-2*Ncm)) - if klcmax < 0;continue;end - @inbounds for Lcm=0:klcmax - klrmi1=abs(Lcm-Lam) - klrma1=min(lrmax,Lcm+Lam) + @inbounds for Ncm=0:div(Eab,2) + Lcm_max =min((Eab-2*Ncm),(Ecd-2*Ncm)) + if Lcm_max < 0;continue;end + @inbounds for Lcm=0:Lcm_max U6_Lcm1 = U6_lam1[Lcm+1] U6_Lcm2 = U6_lam2[Lcm+1] - @inbounds for lr1=klrmi1:klrma1 - nx1=mab-2*Ncm-(lr1+Lcm) - nr1=div(nx1,2) - if nr1 < 0 || nx1!=2*nr1;continue;end - y1 = 0.0 - if 2*nr1+lr1+2*Ncm+Lcm <= Nrmax && mab <= Nrmax - KK = 2*nr1+lr1 + 2*Ncm+Lcm - s_numknn = numknn[KK+1][Lam+1] - ndim = Ndim[KK+1][Lam+1] - y1=trbknum(nr1,lr1,Ncm,Lcm, - na,la,nb,lb,Lam, - nume,s_numknn,ndim,Transbk,t2v) - end + @inbounds for lr1=abs(Lcm-Lam):min(lrmax,Lcm+Lam) + nx1=Eab-2*Ncm-(lr1+Lcm); nr1=div(nx1,2); if nr1 < 0 || nx1!=2*nr1;continue;end + y1 = get_HOB(HOBs,nr1,lr1,Ncm,Lcm,na,la,nb,lb,Lam) if abs(y1) < 1.e-10;continue;end U6_lr1 = U6_Lcm1[lr1+1] - klrmi2=abs(Lcm-Lamp); klrma2=Lcm+Lamp - @inbounds for lr2=klrmi2:klrma2 + @inbounds for lr2=abs(Lcm-Lamp):Lcm+Lamp if lr1%2 != lr2%2;continue;end if lr2 > lrmax;continue;end - nx2=mcd-2*Ncm-(lr2+Lcm); nr2=div(nx2,2) + nx2=Ecd-2*Ncm-(lr2+Lcm); nr2=div(nx2,2) if nr2 < 0 || (nx2!=2*nr2);continue;end - y2 = 0.0 - if 2*nr2+lr2+2*Ncm+Lcm <= Nrmax && mcd <= Nrmax - KK = 2*nr2+lr2 + 2*Ncm+Lcm - s_numknn = numknn[KK+1][Lamp+1] - ndim = Ndim[KK+1][Lamp+1] - y2=trbknum(nr2,lr2,Ncm,Lcm, - nc,lc,nd,ld,Lamp, - nume,s_numknn,ndim,Transbk,t2v) - end + y2 = get_HOB(HOBs,nr2,lr2,Ncm,Lcm,nc,lc,nd,ld,Lamp) if abs(y2) < 1.e-10;continue;end mj1=abs(lr1-S); mj2=abs(lr2-S); mj3=abs(Jtot-Lcm) kjmin=max(mj1,mj2,mj3) @@ -803,8 +696,7 @@ for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,` """ function prepareX9U6(Nrmax;to=nothing) jrange = max(Nrmax+1,2*jmax+2) - X9 = [ [ Dict( [0,0] => 0.0) for J=0:jrange ] for S=0:1] - for S=0:1;for J=0:jrange; delete!(X9[S+1][J+1], [0,0]);end;end + X9 = [ [ Dict{Vector{Int64},Float64}() for J=0:jrange ] for S=0:1] jrmax = jmax lrmax = jrmax+1 hit6 = 0; hit9=0 @@ -857,7 +749,6 @@ function prepareX9U6(Nrmax;to=nothing) return X9,U6 end - function overwritekeyHOB!(key,N,Lam,n,lam,n1,l1,n2,l2,L) key[1] =N; key[2] =Lam; key[3] =n; key[4] =lam; key[5] =n1; key[6] =l1; @@ -967,7 +858,6 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) hit = 0 dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] arr9j = [ zeros(Int64,9) for i=1:nthreads()] - tkey6js = [ zeros(Int64,6) for i=1:nthreads()] for N=0:e2max for n = 0:e2max-N Lam_max = e2max-2*N-2*n @@ -1001,7 +891,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end end - @timeit to "prep9jHOB" @threads for L = 0:e2max #abs(Lam-lam):Lam+lam + #@timeit to "prep9jHOB" @threads + @timeit to "prep9jHOB" for L = 0:e2max targetdict = dict9j_HOB[L+1] tkey9j = arr9j[threadid()] for N=0:e2max-L @@ -1016,9 +907,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) l1max = e2-2*n1-2*n2 for l1 = 0:l1max l2 = e2-2*n1-2*n2-l1 - e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 if l1 > l2;continue;end - #if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end if (l1+l2+lam+Lam)%2 > 0;continue;end if !tri_check(l1,l2,L);continue;end prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) @@ -1031,7 +920,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end tkeys = [ zeros(Int64,4) for i=1:nthreads()] - @threads for i = 1:hit + #@threads + for i = 1:hit nkey1,nkey2 = HOBkeys[i] tkey = tkeys[threadid()] tkey9j = arr9j[threadid()] @@ -1043,7 +933,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) tHOB = gmosh2(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) HOBs[nkey1][nkey2] = tHOB end - end + end println(io,"@emax $emax ","hitCG $hitCG dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", " HOB ($hit) <",@sprintf("%7.2f",Base.summarysize(HOBs)/1024/1024), " MB") @@ -1093,32 +983,37 @@ function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB return nothing end -function trbknum(Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam,nume,s_numknn,ndim,Transbk,t2v) - ret = 0.0 - L1=0;L2=0; L3=0;L4=0; N1=0; N2=0;N3=0; N4=0 - phase=0.0 - Kr=2*Nr+Lr - Kc=2*Nc+Lc - Ka=2*Na+La - Kb=2*Nb+Lb +""" + get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) + +get HOB value for a given {N,L} from HOBs. +The phase can be calculated via the symmetry property of HOB: +```math +<>_{\\Lambda,d} += (-1)^{\\Lambda-L} <>_{\\Lambda,1/d} += (-1)^{\\Lambda-L}(-1)^{\\Lambda-\\ell_2} <>_{\\Lambda,d} +``` +""" +function get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) + Kr=2*Nr+Lr; Kc=2*Nc+Lc; Ka=2*Na+La; Kb=2*Nb+Lb if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam - return ret + return 0.0 end + phase = 1.0 + L1=L2=L3=L4=N1=N2=N3=N4=0 if Kr <= Kc && Ka <= Kb N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 elseif Kr > Kc && Ka <= Kb - N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(La+Lam) + N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) elseif Kr <= Kc && Ka > Kb - N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+Lam) + N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) elseif Kr > Kc && Ka > Kb - N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lr+La) + N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) end - K1=2*N1+L1; K3=2*N3+L3; KK=Kr+Kc - numknn_1 = s_numknn[K1+1][N1+1,N2+1] - numknn_2 = s_numknn[K3+1][N3+1,N4+1] - num=nume[KK+1,Lam+1]+ndim*(numknn_1-1) +numknn_2 - ret = Transbk[num]*phase - return ret + nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0) + nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) + tHOB = HOBs[nkey1][nkey2] * phase * (-1)^(Lr+Lb) + return tHOB end const l2l = [ wigner3j(Float64,l,2,l,0,0,0) for l=0:8] @@ -1164,88 +1059,6 @@ function prep_wsyms() return wsyms_j1_1or2(cg1s,cg2s,d6_121,d6_21,d6_222,d9_12) end -""" - readsnt(sntf,Anum;eachA=false,pnfac=1.0) - -to read sntfile. This is slightly different from readsnt() in ShellModel.jl -""" -function readsnt(sntf,Anum;eachA=false,pnfac=1.0) - f = open(sntf,"r");tlines = readlines(f);close(f) - lines = rm_comment(tlines) - line = lines[1] - lp,ln,cp,cn = map(x->parse(Int,x),rm_nan(split(line," "))) - p_sps = [[0,0]];deleteat!(p_sps,1) - n_sps = [[0,0]];deleteat!(n_sps,1) - dictsps = Dict([0,0,0,0]=>0);delete!(dictsps,[0,0,0,0]) - nls = [] - nlhit=0 - for i = 1:lp - ith,n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i]," "))[1:5]) - push!(p_sps,[n,l,j,tz]) - if ([n,l,tz] in nls)==false - nlhit +=1 - push!(nls,[n,l,tz]) - end - dictsps[[n,l,j,tz]] = i - end - for i = 1:ln - ith, n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i+ln]," "))[1:5]) - if ([n,l,tz] in nls)==false - nlhit +=1 - push!(nls,[n,l,tz]) - end - push!(n_sps,[n,l,j,tz]) - dictsps[[n,l,j,tz]] = i + lp - end - sps = vcat(p_sps,n_sps) - nsp,zero = map(x->parse(Int,x),rm_nan(split(lines[1+ln+lp+1]," "))[1:2]) - SPEs = [ [0.0 for i=1:lp],[0.0 for i=1:ln]] - for i = 1:nsp - idx=0; j=i - if i<=lp;idx=1;else;idx=2;j-=lp;end - SPEs[idx][j] =parse(Float64,rm_nan(split(lines[1+ln+lp+1+i]," "))[3]) - end - ntbme = 0; massop = 0; Aref = 0; p=0 - tmp = rm_nan(split(lines[1+ln+lp+1+nsp+1]," ")) - if length(tmp) == 3 - ntbme,massop,hw = tmp - ntbme = parse(Int,ntbme) - massop=parse(Int,massop) - hw = parse(Float64,hw) - else - ntbme,massop,Aref,p = tmp - ntbme = parse(Int,ntbme);massop=parse(Int,massop) - Aref=parse(Int,Aref); p=parse(Float64,p) - end - dictTBMEs=[ Dict([0,0,0,0,0]=>0.0) for pnrank=1:3] - for i=1:3 - delete!(dictTBMEs[i],[0,0,0,0,0]) - end - for ith = 1:ntbme - i,j,k,l,totJ,TBME= rm_nan(split(lines[1+ln+lp+1+nsp+1+ith], " ")) - i = parse(Int,i);j = parse(Int,j);k = parse(Int,k);l = parse(Int,l); - totJ = parse(Int,totJ) - nth = 0 - if i<=lp && j<=lp - nth = 1 - elseif i>lp && j > lp - nth = 3 - elseif i<=lp && j>lp - nth = 2 - else - println("i $i j $j k $k l $l totJ $totJ TBME $TBME") - println("err");exit() - end - TBME = parse(Float64,TBME) - if eachA && massop == 1 - TBME *= (Anum/Aref)^p - end - ## snt file must be "ordered"; a<=b & c=d & a<=c - dictTBMEs[nth][[i,j,k,l,totJ]] = TBME *ifelse(nth==2,pnfac,1.0) - end - return sps,dictsps,dictTBMEs -end - function jj_std(sps,dictsps,dictTBMEs;fname="") if fname=="";fname = "monopole"*fname*".dat" else;fname = "monopole_"*fname*".dat";end @@ -1398,15 +1211,13 @@ end preallocate 6j used for HF ```math \\begin{Bmatrix} -j_a & j_b & J \\\\ -j_c & j_d & J' +j_a & j_b & J \\\\ j_c & j_d & J' \\end{Bmatrix} ``` ``ja,jb,jc,jd`` are half-integer extended for kinetic_tb ```math \\begin{Bmatrix} -j_1/2& j_2/2& 1 \\\\ - l_2& l_1& 1/2 +j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 \\end{Bmatrix} ``` are needed to get `dict6j[J][key]` with `key = [ja,jb,jd,jc,Jp]`. diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 267af135..204246ab 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -3,7 +3,7 @@ function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj, if !MPIcomm for it = 1:itnum add2n3n(chiEFTobj,to,it) - @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,to;writesnt=false) + @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) print_vec("it = "*@sprintf("%8i",it),OPTobj.params,io) @timeit to "HF/HFMBPT" hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators) if optimizer=="BayesOpt" @@ -24,7 +24,6 @@ function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj, return nothing end - mutable struct MCMCobject dim::Int64 nstep::Int64 @@ -206,7 +205,7 @@ function prepOPT(strLECs::LECs,opt,to,io;num_cand=500,op="2n3nall",optimizer="MC @assert num_cand > 2 "itnum must be >2" Data = [zeros(Float64,pDim) for i=1:num_cand] gens = 200 - @timeit to "LHS" plan, _ = LHCoptim(num_cand+1,pDim,gens) + @timeit to "LHCoptim" plan, _ = LHCoptim(num_cand+1,pDim,gens) tmp = scaleLHC(plan,pdomains) cand = [ tmp[i,:] for i =1:num_cand+1] history = [zeros(Float64,3) for i=1:num_cand] @@ -246,8 +245,7 @@ function prepOPT(strLECs::LECs,opt,to,io;num_cand=500,op="2n3nall",optimizer="MC end return OPTobj end - end - if optimizer=="MCMC" + elseif optimizer=="MCMC" dim = length(params) nstep = num_cand thining = 1 @@ -285,11 +283,13 @@ function prepOPT(strLECs::LECs,opt,to,io;num_cand=500,op="2n3nall",optimizer="MC end return OPTobj else - sigmas = [0.1, 0.3, 0.3, 0.4, 0.2] + sigmas = [0.1, 0.3, 0.3, 0.4, 0.2] OPTobj = MCMCobject(dim,nstep,burnin,thining,acchit,targetLECs,params,params_ref,sigmas,cand,chain,history) return OPTobj end #println("params_ref ",params_ref) + else + @error "optimizer $optimizer not supported" end end @@ -537,7 +537,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; updateLECs_in_chiEFTobj!(chiEFTobj,OPTobj.targetLECs,OPTobj.params) calc_vmom_3nf(chiEFTobj,it,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) - dicts_tbme = TMtrans(chiEFTobj,to;writesnt=false) + dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) if !debug hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) end @@ -572,7 +572,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; updateLECs_in_chiEFTobj!(chiEFTobj,OPTobj.targetLECs,candidate) calc_vmom_3nf(chiEFTobj,it,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) - dicts_tbme = TMtrans(chiEFTobj,to;writesnt=false) + dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) if !debug hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) end @@ -621,14 +621,14 @@ function sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64}, @assert length(size(x0)) == 2 ndim = size(x0)[1] chain = zeros(Float64,ndim,numwalkers,nstep) - llhs = zeros(Float64,1,numwalkers,nstep) + lLHS = zeros(Float64,1,numwalkers,nstep) for n =1:ndim tX = @view chain[n,:,1] tX .= x0[n,:] end for walker = 1:numwalkers Xi = @view chain[:,walker,1] - llhs[1,walker,1] = myllh(Xi) + lLHS[1,walker,1] = myllh(Xi) end idx_S0 = collect(1:div(numwalkers,2)) idx_S1 = collect(div(numwalkers,2)+1:numwalkers) @@ -640,7 +640,7 @@ function sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64}, for walker in idxs_target Xi = @view chain[:,walker,t-1] nX = @view chain[:,walker,t] - llh = llhs[1,walker,t-1] + llh = lLHS[1,walker,t-1] walker2 = sample(idxs_complement) Xj = @view chain[:,walker2,t-ifelse(nbatch==1,1,0)] z = (((a-1)*rand() + 1)^2) / a @@ -648,18 +648,18 @@ function sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64}, nllh = myllh(nX) logratio = (ndim-1)*log(z) + nllh - llh if log(rand(rng)) < logratio - llhs[1,walker,t] = nllh + lLHS[1,walker,t] = nllh acchit += 1 else - llhs[1,walker,t] = llh + lLHS[1,walker,t] = llh nX .= Xi end end end end println("Acc. rate: ",@sprintf("%6.2f",100*acchit/((nstep-1)*numwalkers))) - chain,llhs = flatten_mcmcarray(chain,llhs) - return chain, llhs + chain,lLHS = flatten_mcmcarray(chain,lLHS) + return chain, lLHS end function flatten_mcmcarray(chain::Array, llhoodvals::Array,order=true) numdims, numwalkers, numsteps = size(chain) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index d13d96d6..f9e26dcc 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -8,32 +8,31 @@ The function is exported and can be simply called make_chiEFTint() in your scrip # Optional arguments: Note that these are mainly for too specific purposes, so you do not specify these. - `is_show::Bool` to show `TimerOutputs` - `itnum::Int` number of iteration for LECs calibration with HFMBPT -- `writesnt::Bool`, to write out interaction file in snt (KSHELL) format. ```julia writesnt = false``` case can be usefull when you repeat large number of calculations for different LECs. -- `nucs` -- `optimizer::String` method for LECs calibration. "MCMC","LHC","BayesOpt" are available +- `writesnt::Bool`, to write out interaction file in snt (KSHELL) format. ```julia writesnt = false``` case can be usefull when you iteratively calculate with different LECs. +- `nucs` target nuclei used for LECs calibration with HFMBPT +- `optimizer::String` method for LECs calibration. "MCMC","LHS","BayesOpt" are available - `MPIcomm::Bool`, to carry out LECs sampling with HF-MBPT and affine inveriant MCMC - `Operators::Vector{String}` specifies operators you need to use in LECs calibrations """ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl") - to = TimerOutput() - optHFMBPT=false + to = TimerOutput() + do2n3ncalib=false if (optimizer!="" && nucs != []) || MPIcomm - optHFMBPT=true; writesnt=false + do2n3ncalib=true; writesnt=false end io = select_io(MPIcomm,optimizer,nucs) - @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params) + @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) - if optHFMBPT #calibrate 2n3n LECs by HFMBPT + if do2n3ncalib #calibrate 2n3n LECs by HFMBPT caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file add2n3n(chiEFTobj,to) - @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,to;writesnt=writesnt) + @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) end - if io != stdout; close(io);end - if is_show; show(to, allocations = true,compact = false);println("");end + show_TimerOutput_results(to;tf=is_show) return true end @@ -48,16 +47,14 @@ end - `dict6j::Vector{Dict{Int64, Float64}}` dictionary of Wigner-6j symbols, `dict6j[totalJ][integer_key6j]` = ```math \\begin{Bmatrix} -j_a/2& j_b/2& J \\\\ -j_c/2& j_d/2& J_p +j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p \\end{Bmatrix} ``` where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_c,j_d,J_p``. - `d6j_nabla::Dict{Vector{Int64}, Float64}` dict. for Talmi-Moshinsky transformation `d6j_nabla[[ja,jb,l2,l1,0]]` = ```math \\begin{Bmatrix} -j_a/2& j_b/2& 1 \\\\ - l_2& l_1& 1/2 +j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 \\end{Bmatrix} ``` - `d6j_int::Vector{Dict{Int64, Float64}}` dict. of Wigner-6j used for HOBs in HF-MBPT/IMSRG. @@ -119,6 +116,7 @@ struct ChiralEFTobject dict_pwch::Vector{Dict{Vector{Int64}, Int64}} arr_pwch::Vector{Vector{Vector{Vector{Vector{Int64}}}}} end + """ It returns @@ -127,13 +125,12 @@ It returns - `d9j::Vector{Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}}` array of Wigner-9j symbols used for Pandya transformation in HF-MBPT/IMSRG calculations. - `HOBs::Dict{Int64, Dict{Int64, Float64}}` dictionary for harmonic oscillator brackets. """ -function construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") +function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") # specify chiEFT parameters params = init_chiEFTparams(;io=io,fn_params=fn_params) - #Next, prepare momentum/integral mesh, arrays, etc. - ## Prep WignerSymbols - dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax,!optHFMBPT) + ## Prep WignerSymbols + dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax,!do2n3ncalib) ## prep. momentum mesh xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) @@ -160,23 +157,22 @@ function construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to;fn_params=" infos,izs_ab,nTBME = make_sp_state(params,Numpn;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n - util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) + util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction - X9,U6 = prepareX9U6(2*params.emax) + X9,U6 = prepareX9U6(2*params.emax) chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, xrP_fm,xrP,wrP,RNL,lsjs,llpSJ_s,tllsj,opfs,ts,ws, Numpn,infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) - # make Opt stuff - OPTobj = prepOPT(LECs,optHFMBPT,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) - d9j = Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}[ ] + OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) + d9j = Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}[ ] HOBs = Dict{Int64, Dict{Int64, Float64}}() - if optHFMBPT + #if do2n3ncalib d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) - end + #end return chiEFTobj,OPTobj,d9j,HOBs end @@ -198,7 +194,7 @@ function calcualte_NNpot_in_momentumspace(chiEFTobj,to) return nothing end -function updateLECs_in_chiEFTobj!(chiEFTobj::ChiralEFTobject,targetkeys,targets) +function updateLECs_in_chiEFTobj!(chiEFTobj::ChiralEFTobject,targetkeys,targets::Vector{Float64}) for (k,target) in enumerate(targetkeys) idx = chiEFTobj.LECs.idxs[target] chiEFTobj.LECs.vals[idx] = chiEFTobj.LECs.dLECs[target] = targets[k] @@ -212,7 +208,6 @@ function add2n3n(chiEFTobj,to,it=1) return nothing end - function add_V12mom!(V12mom,V12mom_2n3n,a=1.0) for i in eachindex(V12mom) V12mom_2n3n[i] .+= V12mom[i] * a @@ -220,7 +215,6 @@ function add_V12mom!(V12mom,V12mom_2n3n,a=1.0) return nothing end - function genLaguerre(n,alpha,x) if n==0 return 1 @@ -275,7 +269,7 @@ end """ QL(z,J::Int64,ts,ws) -To calculate Legendre functions of second kind by Gauss-Legendre quadrature +To calculate Legendre functions of second kind by Gauss-Legendre quadrature. """ function QL(z,J::Int64,ts,ws,QLdict) s = 0.0 @@ -340,6 +334,10 @@ function make_sp_state(chiEFTobj,Numpn;io=stdout) return infos,izs_ab,nTBME end +# @emax 2 hitCG 29351 dWS < 11.31 MB 9j(322) < 0.20 MB HOB (204) < 0.02 MB +# target: He4 Ref. => Z=2 N=2 EMP2 -5.801 1b -0.000 pp -0.005 pn -5.788 nn -0.008 +# E_HF 1.4756 E_MBPT(3) = -3.9323 Eexp: -28.296 + """ get_twq_2b(emax,kh,kn,kl,kj,maxsps,jab_max) @@ -350,16 +348,15 @@ For example, [-1,1,1,1] corresponds to |p0s1/2 n0s1/2>. - `nTBME::Int` # of TBMEs """ function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) - infos = [ [0,0,0,0] ];deleteat!(infos,1) - izs_ab = [ [[0,0,0,0]] ];deleteat!(izs_ab,1) - ichan = 0 - nTBME = 0 + infos = Vector{Int64}[ ] + izs_ab = Vector{Vector{Int64}}[ ] + ichan = nTBME = 0 for izz = -2:2:2 for ipp = -1:2:1 for jjx = 0:2*emax+1 if jjx > div(jab_max,2);continue;end ndim = 0 - tl = [ [0,0,0,0]];deleteat!(tl,1) + tl = Vector{Int64}[ ] for iza = -1:2:1 for izb = iza:2:1 if iza + izb != izz;continue;end @@ -392,10 +389,10 @@ function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) end function def_sps_snt(emax,target_nlj) - nljsnt = [ [0,0] ]; deleteat!(nljsnt,1) + nljsnt = Vector{Int64}[ ] tzs = [-1,1] - dict = Dict(0=>0); delete!(dict,0) - idx = 0; hit = 0 + dict = Dict{Int64,Int64}() + idx = 0 for pn = 1:2 tz = tzs[pn] for temax = 0:emax @@ -502,7 +499,7 @@ For example, [pnrank,L,Lp,S,J] = [0, 0, 2, 1, 1] corresponds to proton-neutron 3 """ function prepare_2b_pw_states(;io=stdout) #iz,lz1,lz2,isz,jz - pw_channels = [ [0,0,0,0,0] ];deleteat!(pw_channels,1) + pw_channels = Vector{Int64}[ ] dict_pwch = [Dict{Vector{Int64},Int64}() for pnrank=1:3] arr_pwch = [[[[ zeros(Int64,j+iss-abs(j-iss)+1) for ll1=abs(j-iss):j+iss ] for j=0:jmax ] for iss=0:1 ] for pnrank=1:3] num=0 diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 5fb90991..943bc4df 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -157,6 +157,14 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) return nothing end +function show_TimerOutput_results(to;io=stdout,tf=true,alloc=true,compact=false) + if tf + show(io,to, allocations = true,compact = false) + println("") + end + return nothing +end + function delta_arr(a,b) hit = 0 for i=1:length(a) @@ -176,6 +184,85 @@ function owtkey!(tkey,n,l,j,tz) return nothing end +""" + readsnt(sntf,Anum;eachA=false,pnfac=1.0) + +to read a sntfile. This is slightly different from readsnt() in ShellModel.jl +""" +function readsnt(sntf,Anum;eachA=false,pnfac=1.0) + f = open(sntf,"r");tlines = readlines(f);close(f) + lines = rm_comment(tlines) + line = lines[1] + lp,ln,cp,cn = map(x->parse(Int,x),rm_nan(split(line," "))) + p_sps = Vector{Int64}[ ] + n_sps = Vector{Int64}[ ] + dictsps = Dict{Vector{Int64},Int64}() + nls = [] + nlhit=0 + for i = 1:lp + ith,n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i]," "))[1:5]) + push!(p_sps,[n,l,j,tz]) + if ([n,l,tz] in nls)==false + nlhit +=1 + push!(nls,[n,l,tz]) + end + dictsps[[n,l,j,tz]] = i + end + for i = 1:ln + ith, n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i+ln]," "))[1:5]) + if ([n,l,tz] in nls)==false + nlhit +=1 + push!(nls,[n,l,tz]) + end + push!(n_sps,[n,l,j,tz]) + dictsps[[n,l,j,tz]] = i + lp + end + sps = vcat(p_sps,n_sps) + nsp,zero = map(x->parse(Int,x),rm_nan(split(lines[1+ln+lp+1]," "))[1:2]) + SPEs = [ [0.0 for i=1:lp],[0.0 for i=1:ln]] + for i = 1:nsp + idx=0; j=i + if i<=lp;idx=1;else;idx=2;j-=lp;end + SPEs[idx][j] =parse(Float64,rm_nan(split(lines[1+ln+lp+1+i]," "))[3]) + end + ntbme = 0; massop = 0; Aref = 0; p=0 + tmp = rm_nan(split(lines[1+ln+lp+1+nsp+1]," ")) + if length(tmp) == 3 + ntbme,massop,hw = tmp + ntbme = parse(Int,ntbme) + massop=parse(Int,massop) + hw = parse(Float64,hw) + else + ntbme,massop,Aref,p = tmp + ntbme = parse(Int,ntbme);massop=parse(Int,massop) + Aref=parse(Int,Aref); p=parse(Float64,p) + end + dictTBMEs=[ Dict{Vector{Int64},Float64}() for pnrank=1:3] + for ith = 1:ntbme + i,j,k,l,totJ,TBME= rm_nan(split(lines[1+ln+lp+1+nsp+1+ith], " ")) + i = parse(Int,i);j = parse(Int,j);k = parse(Int,k);l = parse(Int,l); + totJ = parse(Int,totJ) + nth = 0 + if i<=lp && j<=lp + nth = 1 + elseif i>lp && j > lp + nth = 3 + elseif i<=lp && j>lp + nth = 2 + else + println("i $i j $j k $k l $l totJ $totJ TBME $TBME") + println("err");exit() + end + TBME = parse(Float64,TBME) + if eachA && massop == 1 + TBME *= (Anum/Aref)^p + end + ## snt file must be "ordered"; a<=b & c=d & a<=c + dictTBMEs[nth][[i,j,k,l,totJ]] = TBME *ifelse(nth==2,pnfac,1.0) + end + return sps,dictsps,dictTBMEs +end + """ write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 87221eb5..8069ba8c 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -1,5 +1,5 @@ """ - OPEP(ts,ws,xr,V12mom,dict_pwch,to,lsjs,llpSJ_s,tllsj,opfs;pigamma=true) + OPEP(chiEFTobj,to;pigamma=true,debugmode=false) calc. One-pion exchange potential in the momentum-space """ diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 22f0c05c..e169671b 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -207,11 +207,11 @@ function make_sps_and_dict_isnt2ims(p_sps,n_sps,emax_calc) msidx = 0 @inbounds for i = 1:lpn_calc msidx +=1 - push!(sps,deepcopy(p_sps[i])) + push!(sps,p_sps[i]) dict_snt2ms[i] = msidx dict_ms2snt[msidx] = i msidx +=1 - push!(sps,deepcopy(n_sps[i])) + push!(sps,n_sps[i]) dict_snt2ms[i+lpn_calc] = msidx dict_ms2snt[msidx] = i+lpn_calc end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 50c957df..a5c6ddc9 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -22,9 +22,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) chiEFTparams = init_chiEFTparams(;io=nothing) HFdata = prepHFdata(nucs,ref,["E"],corenuc) - @timeit to "PreCalc 6j" begin - dict6j,d6j_nabla,d6j_int = PreCalc6j(emax_calc) - end + @timeit to "PreCalc 6j" dict6j,d6j_nabla,d6j_int = PreCalc6j(emax_calc) @timeit to "PreCalc 9j&HOBs" d9j,HOBs = PreCalcHOB(chiEFTparams,d6j_int,to;emax_calc=emax_calc) @timeit to "read" begin TF = occursin(".bin",sntf) @@ -55,10 +53,9 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show end Aold = A for (i,tnuc) in enumerate(nucs) - nuc = def_nuc(tnuc,ref,corenuc) - Z = nuc.Z; N=nuc.N; A=nuc.A + nuc = def_nuc(tnuc,ref,corenuc); A=nuc.A binfo = basedat(nuc,sntf,hw,emax_calc,ref) - print(io,"target: $tnuc Ref. => Z=$Z N=$N ") + print(io,"target: $tnuc Ref. => Z=$(nuc.Z) N=$(nuc.N) ") if BetaCM !=0.0 && Aold != A difA_RCM(VCM,Aold,A) aOp1_p_bOp2!(VCM,HCM,1.0,0.0) @@ -87,7 +84,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show Aold = A if return_HFobj; return HFobj;end end - if is_show; show(io,to, allocations = true,compact = false);println(""); end + show_TimerOutput_results(to;io=io,tf=is_show) return true end @@ -98,23 +95,18 @@ function addHCM1b!(Hamil::Operator,HCM::Operator,fac=1.0) return nothing end - - -function check_2bnorm(H,Chan2bD) - Chan2b = Chan2bD.Chan2b - nchan = length(Chan2b) - tnormsum = 0.0 - for ch = 1:nchan - tnorm = norm(H.twobody[ch],2) - tnormsum += tnorm - #if tnorm > 1.e-6 - ## println("ch $ch tnorm $tnorm") - #end - end - println("tnormsum $tnormsum") - println("p1b ",norm(H.onebody[1],2)) - println("n1b ",norm(H.onebody[2],2)) -end +# function check_2bnorm(H,Chan2bD) +# Chan2b = Chan2bD.Chan2b +# nchan = length(Chan2b) +# tnormsum = 0.0 +# for ch = 1:nchan +# tnorm = norm(H.twobody[ch],2) +# tnormsum += tnorm +# end +# println("tnormsum $tnormsum") +# println("p1b ",norm(H.onebody[1],2)) +# println("n1b ",norm(H.onebody[2],2)) +# end @@ -162,8 +154,7 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to; Z = nuc.Z; N=nuc.N; A=nuc.A binfo = basedat(nuc,sntf,hw,emax,ref) sps,p_sps,n_sps = def_sps(emax) - lp = div(length(sps),2) - new_sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,lp) + new_sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,emax) dicts = make_dicts_formem(nuc,dicts1b,dict_TM,sps) Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) dictTBMEs = dictsnt.dictTBMEs @@ -804,6 +795,7 @@ function HF_conv_check(EHFs;tol=1.e-8) return false end end + function update_FockMat!(h_p,p1b,p_sps,h_n,n1b,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np) lp = size(h_p)[1]; ln = size(h_n)[1] h_p .= p1b; h_n .= n1b diff --git a/test/runtests.jl b/test/runtests.jl index 69a0c663..2a697245 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -29,5 +29,12 @@ using Test ## shell model calculation vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) - end + end + + @testset "calibration" begin + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") + @test make_chiEFTint(;nucs=["He4"],itnum=6,optimizer="MCMC",MPIcomm=true) + end end From 1860f2f6d36c5ba559485aec21aed7d3130b89d4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 16 Sep 2022 14:18:06 +0900 Subject: [PATCH 014/269] redundant function&lines are removed --- src/IMSRG.jl/commutator.jl | 8 +- src/IMSRG.jl/imsrg_util.jl | 10 +- src/IMSRG.jl/valencespace.jl | 12 +- src/ShellModel/eigenvector_continuation.jl | 20 +- src/chiEFTint/angmom_algebra.jl | 256 ++++++--------------- src/chiEFTint/calibration.jl | 2 +- src/chiEFTint/dict_LECs.jl | 4 - src/chiEFTint/eff3nf.jl | 71 +++--- src/chiEFTint/main_chiEFTint.jl | 4 +- src/chiEFTint/misc_plt_io.jl | 4 +- src/chiEFTint/pionexchange.jl | 160 ++++++------- src/chiEFTint/renorm.jl | 9 +- src/chiEFTint/threebodyforce.jl | 4 +- src/hartreefock.jl/def_struct.jl | 17 -- src/hartreefock.jl/hf_mbpt.jl | 7 +- src/hartreefock.jl/io_input.jl | 107 +++------ src/hartreefock.jl/main.jl | 109 ++++----- src/hartreefock.jl/operator.jl | 8 +- test/optional_parameters.jl | 6 +- test/optional_parameters_snt.jl | 6 +- test/runtests.jl | 6 +- 21 files changed, 285 insertions(+), 545 deletions(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 12480bab..03676efc 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -155,16 +155,16 @@ end function comm220ss!(X,Y,Z::zerobody,HFobj,Chan2b) where {zerobody<:Vector{Float64}} sps = HFobj.modelspace.sps x2bs = X.twobody; y2bs = Y.twobody - for ch = 1:length(x2bs) + for ch in eachindex(x2bs) x2b = x2bs[ch]; y2b = y2bs[ch]; tbc = Chan2b[ch] J = tbc.J; kets = tbc.kets NJ = 2*J+1 zsum = 0.0 - for ib = 1:length(kets) + for ib in eachindex(kets) a,b = kets[ib] na = sps[a].occ; nb = sps[b].occ if na * nb == 0.0; continue;end - for ik = 1:length(kets) + for ik in eachindex(kets) c,d = kets[ik] nc = sps[c].occ; nd = sps[d].occ zsum += (x2b[ib,ik]*y2b[ik,ib]-y2b[ib,ik]*x2b[ik,ib])*na*nb *(1-nc)*(1-nd) @@ -488,7 +488,7 @@ function AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) tdict_ichidx = PandyaObj.dict_ich_idx_from_ketcc hermite = ret.hermite ofst1 = 1000 - @inbounds @threads for ich = 1:length(numbers_addinv) + @inbounds @threads for ich in eachindex(numbers_addinv) ch = numbers_addinv[ich][1] tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J nKets = length(tkets) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 4463add9..124b20bd 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -8,15 +8,15 @@ - `HFobj::HamiltonianNormalOrdered` struct HNO, which includes info. of HF solution (HF energy, occupation, f,Gamma,...) - `dictMono::Dict` dictionary to get Vmonopole - `d9j` preallocated dictionaries for wigner 9j symbols, which are needed to calculate Rp2 -- `HOBs` struct HarmonicOscillatorBrackets +- `HOBs::Dict{Int64, Dict{Int64,Float64}}` harmonic oscillator brackets - `dict6j` preallocated dictionaries for wigner6j symbols (needed in e.g., Pandya transformation) - `valencespace` to specify valence space - `Operators::Vector{String}` non-Hamiltonian operators - `to` TimerOutput object to measure runtime&memory allocations # Optional Arguments -- `core_generator_type` only the "atan" is implemented -- `valence_generator_type` only the "shell-model-atan" is implemented +- `core_generator_type` only the "atan" is available +- `valence_generator_type` only the "shell-model-atan" is available - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling """ function imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; @@ -77,7 +77,7 @@ end initialize `dictMonopole` """ function init_dictMonopole!(dictMonopole,Chan2b) - for ch = 1:length(Chan2b) + for ch in eachindex(Chan2b) tbc = Chan2b[ch] kets = tbc.kets; J = tbc.J; Tz = tbc.Tz pnrank = 2 + div(Tz,2) @@ -229,7 +229,7 @@ function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) for ik in idxs_cc i,j = kets[ik] ni = sps[i].occ; nj = sps[j].occ - for ib =1:length(kets) + for ib in eachindex(kets) a,b = kets[ib] na = sps[a].occ; nb = sps[b].occ if sps[a].c || sps[b].c ; continue;end diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index 45ff95d7..afdabe0c 100644 --- a/src/IMSRG.jl/valencespace.jl +++ b/src/IMSRG.jl/valencespace.jl @@ -89,7 +89,7 @@ function update_vsspace_chs!(HFobj,valencespace,Chan2b) spaces = HFobj.modelspace.spaces cc = spaces.cc; vc = spaces.vc; qc = spaces.qc vv = spaces.vv; qv = spaces.qv; qq = spaces.qq - for ch = 1:length(Chan2b) + for ch in eachindex(Chan2b) tbc = Chan2b[ch] kets = tbc.kets for (ik,ket) in enumerate(kets) @@ -164,12 +164,12 @@ function calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) end ## two-body piece, decoupling of core - for ch = 1:length(Chan2b) + for ch in eachindex(Chan2b) Gam = Gamma[ch]; tbc = Chan2b[ch]; Tz = tbc.Tz; kets = tbc.kets eta2b = Eta2b[ch]; eta2b .*= 0.0 pnrank = div(Tz,2) + 2 ### decoupling of core - valence/qspace - for ik = 1:length(kets) # to be cc/vc (cq is not considered) + for ik in eachindex(kets) # to be cc/vc (cq is not considered) i,j = kets[ik] oi =sps[i]; oj = sps[j] if !oi.c && !oj.c;continue;end @@ -178,7 +178,7 @@ function calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) if (ni*nj==0.0 && ni+nj!=0.0) && (oi.q || oj.q); continue;end tz_ij = oi.tz + oj.tz if tz_ij != Tz;continue;end - for ib =1:length(kets) # to be vv/qv/qq + for ib in eachindex(kets) # to be vv/qv/qq a,b = kets[ib] oa = sps[a]; ob = sps[b] if oa.c || ob.c; continue;end @@ -193,11 +193,11 @@ function calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) end end ### decoupling of valence - qspace - for ik = 1:length(kets) # to be vv + for ik in eachindex(kets) # to be vv i,j = kets[ik] if !sps[i].v || !sps[j].v; continue;end ni = sps[i].occ; nj = sps[j].occ - for ib =1:length(kets) # to be qv/qq + for ib in eachindex(kets) # to be qv/qq a,b = kets[ib] if sps[a].c || sps[b].c; continue;end if !sps[a].q && !sps[b].q; continue;end diff --git a/src/ShellModel/eigenvector_continuation.jl b/src/ShellModel/eigenvector_continuation.jl index 3aa0be7d..2ba4dec0 100644 --- a/src/ShellModel/eigenvector_continuation.jl +++ b/src/ShellModel/eigenvector_continuation.jl @@ -834,20 +834,11 @@ function intMCMC_PT(itnum_MCMC,burnin,var_M,Ts, Eval = @views Evals[jidx] BLAS.gemm!('N','N',1.0,Linv,Hmat,0.0,tMat) BLAS.gemm!('T','N',1.0,Linv,tMat,0.0,tildH) - - #@timeit to "my_eigval" my_eigvals!(tildH,tMat,Dim,vks,en_s[jidx], - # num_ev_target) - #Evals[jidx] .= en_s[jidx][1] - #println("En my ", Evals[jidx]) - - #@timeit to "Arpack" Evals[jidx] .= real.( - # Arpack.eigs(tildH,nev=num_ev_target, - + @timeit to "Arpack" begin Eval .= Arpack.eigs(tildH,nev=num_ev_target, which=:SR,tol=1.e-6,maxiter=150)[1] end - #println("En Arpack ", Evals[jidx], "\n") nllhs[ridx] += L2_llh(Eval,Erefs[jidx],errors[jidx];T=Ts[ridx]) if ridx == 1 if itM > burnin @@ -1462,8 +1453,7 @@ function calcTBTD(TBTDs, opTBTD1,pjumps,njumps, pbits,nbits,tdims,wfs,idxs,bif_idxs, olabels,oTBMEs,labels,to) - @inbounds @threads for k=1:length(idxs) - #@inbounds for k=1:length(idxs) + @inbounds @threads for k in eachindex(idxs) tmp = idxs[k] i = tmp.i; j=tmp.j; Nij=tmp.Nth w_i=wfs[i]; w_j = wfs[j] @@ -1505,14 +1495,12 @@ function calcTBTD(TBTDs, vrank=3 @inbounds for (nth,label) in enumerate(labels[vrank]) vidx = label[end] - #@inbounds @threads for nth = 1:length(labels[vrank]) - # vidx = labels[vrank][nth][end] pjump = pjumps[nth] njump = njumps[nth] - @inbounds for opidx = 1:length(pjump) + @inbounds for opidx in eachindex(pjump) tmp_pj = pjump[opidx] tmp_nj = njump[opidx] - @inbounds for bidx = 1:length(bif_idxs) + @inbounds for bidx in eachindex(bif_idxs) bi,bf,dummy = bif_idxs[bidx] idim = tdims[bi]; lNi = length(nbits[bi]) fdim = tdims[bf]; lNf = length(nbits[bf]) diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 59aecd9a..924df25c 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -17,6 +17,36 @@ function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) return s end +""" + wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) +To calculate Wigner 9j symbols from pre-allocated dictionary `d6j_int`. +""" +function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) + s= 0.0 + xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) + xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) + for x =xmin:xmax + t = (-1)^(2*x) * (2*x+1) + t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) + t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) + t *= get_dict6jint_for9j(j3,j6,j9,x,j1,j2,d6j_int) + s += t + end + return s +end + +""" + get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) +To get Wigner6j +```math +\\begin{Bmatrix} +j_a & j_b & J \\\\ j_c & j_d & J' +\\end{Bmatrix} +``` +from pre-allocated dictionary `d6j_int`. +Since `d6j_int` is prepared assuming some symmetries to reduce the redundancy, +some rows and columns are to be swapped in this function. +""" function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) oja = ja; ojb = jb; oJ = tJ; ojc=jc;ojd=jd; oJp = tJp j1 = ja; j2 = jb; J = tJ; j3=jc;j4=jd; Jp = tJp @@ -36,24 +66,16 @@ function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) return r end -function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) - s= 0.0 - xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) - xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) - for x =xmin:xmax - t = (-1)^(2*x) * (2*x+1) - t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) - t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) - t *= get_dict6jint_for9j(j3,j6,j9,x,j1,j2,d6j_int) - s += t - end - return s -end """ s_wigner9j(j1,j3,j4,j6,j7,j8,j9) to calc. wigner9j for specific cases with j2=j5=1/2 +```math +\\begin{Bmatrix} +j_1 & 1/2 & j_3 \\\\ j_4 & 1/2 & j_6 \\\\ j_7 & j_8 & j_9 +\\end{Bmatrix} +``` """ function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) s= 0.0 @@ -72,7 +94,7 @@ end """ TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) -Function to carry out Talmi-Mochinsky transformation to get NN interaction in HO space. +Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) V12ab = Vrel(chiEFTobj,to) @@ -82,7 +104,7 @@ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) nTBME = chiEFTobj.nTBME; infos = chiEFTobj.infos; izs_ab = chiEFTobj.izs_ab dict6j = chiEFTobj.dict6j; d6j_nabla = chiEFTobj.d6j_nabla X9 = chiEFTobj.X9; U6 = chiEFTobj.U6 - emax = chiEFTobj.params.emax; Nrmax = 2*emax + emax = chiEFTobj.params.emax sp_P5_9j = [ wigner9j(1,1,0,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,0,1//2,1//2,1,1//2,1//2,1); wigner9j(1,1,2,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,2,1//2,1//2,1,1//2,1//2,1)] cg1s = [clebschgordan(Float64,1,0,1,0,0,0),clebschgordan(Float64,1,0,1,0,2,0)] @@ -123,13 +145,12 @@ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) tkeys = [zeros(Int64,4) for i=1:4] key6j = zeros(Int64,5) t5vs=[zeros(Int64,5) for i=1:nthreads()] - @inbounds for ich in eachindex(infos) #1:length(infos) + @inbounds for ich in eachindex(infos) izz,ip,Jtot,ndim=infos[ich] pnrank = Int(div(izz,2))+2 izs = izs_ab[ich] vv = zeros(Float64,ndim,ndim) - #@timeit to "vtrans" @inbounds @threads for i = 1:ndim - @timeit to "vtrans" for i = 1:ndim + @timeit to "vtrans" @inbounds @threads for i = 1:ndim t5v=t5vs[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i @@ -316,52 +337,6 @@ function Nfac_jj(na,la,ja,nb,lb,jb) return s end -""" - HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1) - -To calc. harmonic oscillator brackets (HOBs), ``_d``. -The phase ``(-1)^(N+n+n1+n2)`` is needed to reproduce Tab.1 of [1]. - -## Reference: -[1] B.Buck& A.C.merchant, Nucl.Phys. A600 (1996) 387-402 - -[2] G.P.Kamuntavicius et al., Nucl.Phys. A695 (2001) 191-201 -""" -function HObracket(n1,l1,n2,l2,n,l,N,L,Lam;d=1,with_phase=true) - e1 = 2*n1+l1 - e2 = 2*n2+l2 - e = 2*n+l - E = 2*N+L - t1 = d^((e1-e)/2) * (1+d)^(-(e1+e2)/2) - phase = (-1)^(N+n+n1+n2) - sum = 0.0 - for ed = 0:min(e2,e) - ec = e2-ed - ea = E-ec - eb = e1-ea - for la = ea:-2:0 - na = div(ea-la,2) - for lb = eb:-2:0 - nb = div(eb-lb,2) - for lc = ec:-2:0 - nc = div(ec-l,2) - for ld = ed:-2:0 - nd = div(ed-ld,2) - t2 = (-d)^ed * wigner9j(la,lb,l1,lc,ld,l2,L,l,Lam) - if t2 == 0.0;continue;end - t2 *= Ghob(e1,l1,ea,la,eb,lb) * Ghob(e2,l2,ec,lc,ed,ld) - if t2 == 0.0;continue;end - t2 *= Ghob(E,L,ea,la,ec,lc) * Ghob(e,l,eb,lb,ed,ld) - if t2 == 0.0;continue;end - sum += t2 - end - end - end - end - end - return ifelse(with_phase,Float64(t1*sum) *phase,Float64(t1*sum)) -end - function mydoublefactorial(n::Integer) if n ==0 || n==1 || n==-1; return 1.0;end if n < 0 @@ -423,16 +398,24 @@ function tri_check(ja,jb,jc) return true end -function gmosh2(nl, ll, nr, lr, n1, l1, n2, l2, lm, d::Float64,dWs,tkey9j,dict9j_HOB,to) - targetdict = dict9j_HOB[lm+1] +""" + HObracket(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64,dWs,tkey9j,dict9j_HOB,to) +To calc. generalized harmonic oscillator brackets (HOBs), ``<>_d`` from the preallocated 9j dictionary. + +## Reference: +- [1] B.Buck& A.C.merchant, Nucl.Phys. A600 (1996) 387-402 +- [2] G.P.Kamuntavicius et al., Nucl.Phys. A695 (2001) 191-201 +""" +function HObracket(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64,dWs,tkey9j,dict9j_HOB,to) + targetdict = dict9j_HOB[Lam+1] r = 0.0 ee = 2*nl + ll er = 2*nr + lr e1 = 2*n1 + l1 e2 = 2*n2 + l2 if ee + er != e1 + e2; return r;end - if !tri_check(ll, lr, lm);return r;end - if !tri_check(l1, l2, lm);return r;end + if !tri_check(ll, lr, Lam);return r;end + if !tri_check(l1, l2, Lam);return r;end keycg = dWs.keycg[threadid()] dcgm0 = dWs.dcgm0 dtri = dWs.dtri @@ -453,10 +436,10 @@ function gmosh2(nl, ll, nr, lr, n1, l1, n2, l2, lm, d::Float64,dWs,tkey9j,dict9j if !tri_check(la,ll,lc);continue;end tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 - tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = lm + tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = Lam intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) t9j = targetdict[intkey9j_12][intkey9j_lr][intkey9j_abcd] - if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end + if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+Lam);end tmp = ((-d)^ed) * t tmp *= t9j tmp *= Ghob(e1, l1, ea, la, eb, lb, dtri, dcgm0, keycg) @@ -473,14 +456,14 @@ function gmosh2(nl, ll, nr, lr, n1, l1, n2, l2, lm, d::Float64,dWs,tkey9j,dict9j end function flip_needed(tkey9j) - la,lb,l1,lc,ld,l2,ll,lr,lm = tkey9j + la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j nflip = 0 if l1 > l2 nflip += 1 tkey9j[1] = lc; tkey9j[2] = ld; tkey9j[3] = l2 tkey9j[4] = la; tkey9j[5] = lb; tkey9j[6] = l1 end - la,lb,l1,lc,ld,l2,ll,lr,lm = tkey9j + la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j if ll > lr nflip += 1 tkey9j[1] = lb; tkey9j[2] = la @@ -493,110 +476,6 @@ function flip_needed(tkey9j) return intkey9j_12,intkey9j_lr,intkey9j_abcd, nflip==1 end -# #to prepare Mochinsky brakets -function gmosh(n,l,nc,lc,n1,l1,n2,l2,lr,d,f_mb,g_mb,w_mb) - ret = 0.0 - if n+n+nc+nc+l+lc-n1-n1-n2-n2-l1-l2 != 0 ;return ret;end - if l+lc-lr < 0 || l1+l2-lr < 0 ;return ret;end - if abs(l-lc)-lr > 0 || abs(l1-l2)-lr > 0 ;return ret;end - dl=log(d) - d1l=log(d+1.0) - - bb = f_mb[n1+1]+f_mb[n2+1]+f_mb[n+1]-f_mb[nc+1] - bb += g_mb[n1+l1+1]+g_mb[n2+l2+1]-g_mb[n+l+1]-g_mb[nc+lc+1] - ba = w_mb[l1+1]+w_mb[l2+1]+w_mb[lc+1]+w_mb[l+1] - ba += f_mb[l1+l2-lr+1]+f_mb[l+lc+lr+2]+f_mb[l+lc-lr+1]+f_mb[lc+lr-l+1] - ba += f_mb[lr+l-lc+1]-f_mb[l1+l2+lr+2]-f_mb[l1+lr-l2+1]-f_mb[l2+lr-l1+1]-l*d1l - - ip=lr+n+n1+n2 - p=1+2*(div(ip,2)*2-ip) - - anorm=p*exp(0.5*(bb+ba)) - y=0.0 - j1f=l+1 - - for j1=1:j1f - j2=l+2-j1 - k1i=abs(l1-j1+1)+1 - k1f=l1+j1 - for k1=k1i:2:k1f - m1f=n1-div(j1+k1-l1,2)+2 - if m1f-1 < 0 ;continue;end - k2i=max(abs(l2-j2+1),abs(lc-k1+1))+1 - k2f=min(l2+j2,lc+k1) - if k2i-k2f > 0 ;continue;end - for k2=k2i:2:k2f - m2f=n2-div(j2+k2-l2,2)+2 - if m2f-1 < 0 ;continue;end - ip=j2-1+div(l1+k1+j1+l2+k2+j2,2) - p=1+2*(div(ip,2)*2-ip) - bc = 0.5*((k1+j2-2)*dl-(k1+k2-2)*d1l) - bc += f_mb[k1+l1-j1+1]+f_mb[k1+k2-lc-1]+f_mb[k2+l2-j2+1]-f_mb[k1+l1+j1]-f_mb[k1+k2+lc] - bc += -f_mb[k2+l2+j2]+w_mb[k1]+w_mb[k2]+f_mb[div(k1+l1+j1,2)] - bc += f_mb[div(k1+k2+lc,2)]+f_mb[div(k2+l2+j2,2)] - bc += -f_mb[div(k1+l1-j1,2)+1]-f_mb[div(l1+j1-k1,2)+1] - bc += -f_mb[div(j1+k1-l1,2)]-f_mb[div(k1+k2-lc,2)] - bc += -f_mb[div(k2+lc-k1,2)+1]-f_mb[div(lc+k1-k2,2)+1] - bc += -f_mb[div(k2+l2-j2,2)+1]-f_mb[div(l2+j2-k2,2)+1] - bc += -f_mb[div(j2+k2-l2,2)] - cfac=p*exp(bc) - sxy=0.0 - ixf=min(k1+k1,k1+k2-lc)-1 - for ix=1:ixf - iyi=max(1,ix+j1+l2-k1-lr) - iyf=min(l2+l2+1,l1+l2-lr+1,l2+lc+ix-k1-j2+2) - if iyi-iyf > 0;continue;end - for iy=iyi:iyf - ip=ix+iy - p=1+2*(div(ip,2)*2-ip) - bxy = f_mb[k1+k1-ix]+f_mb[l2+l2-iy+2] - bxy += f_mb[k2+lc-k1+ix]+f_mb[l1+lr-l2+iy] - bxy += -f_mb[ix]-f_mb[iy]-f_mb[k1+k2-lc-ix] - bxy += -f_mb[l1+l2-lr-iy+2]-f_mb[k1-l2+lr-j1+iy-ix+1] - bxy += -f_mb[l2-k1+lc-j2+ix-iy+3] - sxy += p*exp(bxy) - end - end - s=cfac*sxy - sm=0.0 - for m1=1:m1f - m2i=max(1,nc-m1-div(k1+k2-lc,2)+3) - if m2i-m2f > 0;continue;end - for m2=m2i:m2f - ip=m1+m2 - p=1+2*(div(ip,2)*2-ip) - bm = (m1-1)*dl-(m1+m2-2)*d1l+g_mb[1] - bm += g_mb[m1+m2+div(k1+k2+lc,2)-2]-g_mb[k1+m1-1] - bm += -g_mb[k2+m2-1]+f_mb[m1+m2+div(k1+k2-lc,2)-2] - bm += -f_mb[m1]-f_mb[m2]-f_mb[n1-m1-div(j1+k1-l1,2)+3] - bm += -f_mb[n2-m2-div(j2+k2-l2,2)+3]-f_mb[m1+m2-nc+div(k1+k2-lc,2)-2] - sm=sm+p*exp(bm) - end - end - y += s*sm - end - end - end - ret = anorm*y - return ret -end - -function def_fgw(;maxjj=200) - f_mb = zeros(Float64,maxjj) - g_mb = zeros(Float64,maxjj) - w_mb = zeros(Float64,maxjj) - f_mb[1]=0.0 - g_mb[1]=log(0.5) - w_mb[1]=0.0 - for i=2:maxjj - a=i-1 - f_mb[i]=f_mb[i-1]+log(a) - g_mb[i]=g_mb[i-1]+log(a+0.5) - w_mb[i]=log(a+a+1.0) - end - return f_mb,g_mb,w_mb -end - function vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch ret = 0.0 @@ -766,7 +645,6 @@ end PreCalcHOB(chiEFTobj,dict6j,to) calculating `dict9j`, dict of 9j for Pandya transformation and harmonic oscillator brackets (`HOBs`). -see also "struct HarmonicOscillatorBrackets" in hartreefock.jl/def_struct.jl In the early version, dict9j is defined as dict9j = [ [ Dict{Vector{Int64},Float64}() for S=0:1 ] for J=0:Jmax] with key~[la,ja,lb,jb,L] @@ -849,8 +727,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) ### Calc. HObrackets # To reduce total number of HOBs stored, 2n_i+l_i > 2n_j+l_j case is not considered - #HOBs = [[[[[[[[ 0.0 for l1 = 0:2*N+Lam+2*n+lam-2*n1-2*n2] for n2 =0:div(2*N+Lam+2*n+lam,2)-n1] for n1=0:div(2*N+Lam+2*n+lam,2)] for L = 0:e2max-2*N-2*n] for lam = 0:e2max-2*N-2*n-Lam] for Lam =0:e2max-2*N-2*n] for n=0:e2max-N] for N=0:e2max] - # used order n_ab,N_ab,lam_ab,Lam_ab,Lab+1,nb+1,na+1,lb+1 or N_ab,n_ab,Lam_ab,lam_ab,Lab+1,na+1,nb+1,la+1 + # sed order n_ab,N_ab,lam_ab,Lam_ab,Lab+1,nb+1,na+1,lb+1 or N_ab,n_ab,Lam_ab,lam_ab,Lab+1,na+1,nb+1,la+1 #new (faster, but more memory greedy) @timeit to "HOB" begin HOBs = Dict{Int64, Dict{Int64,Float64}}() @@ -891,8 +768,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end end - #@timeit to "prep9jHOB" @threads - @timeit to "prep9jHOB" for L = 0:e2max + @timeit to "prep9jHOB" @threads for L = 0:e2max + #@timeit to "prep9jHOB" for L = 0:e2max targetdict = dict9j_HOB[L+1] tkey9j = arr9j[threadid()] for N=0:e2max-L @@ -920,8 +797,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end tkeys = [ zeros(Int64,4) for i=1:nthreads()] - #@threads - for i = 1:hit + @threads for i = 1:hit nkey1,nkey2 = HOBkeys[i] tkey = tkeys[threadid()] tkey9j = arr9j[threadid()] @@ -930,7 +806,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) get_abcdarr_from_intkey!(nkey2,tkey) L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 - tHOB = gmosh2(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) + tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) HOBs[nkey1][nkey2] = tHOB end end @@ -1033,8 +909,7 @@ end preparing Clebsch-Gordan coefficients for some special cases: cg1s = (1,0,l,0|l',0), cg2s = (2,0,l,0|l',0) """ -function prep_wsyms() - lmax = 7 +function prep_wsyms(;lmax=7) dim = lmax+3 cg1s = zeros(Float64,dim,dim) cg2s = zeros(Float64,dim,dim) @@ -1208,20 +1083,21 @@ end """ PreCalc6j(emax) -preallocate 6j used for HF +Preallocating Wigner-6j symbols. +The `d6j` have ```math \\begin{Bmatrix} j_a & j_b & J \\\\ j_c & j_d & J' \\end{Bmatrix} ``` -``ja,jb,jc,jd`` are half-integer extended for kinetic_tb +with half-integer ``ja,jb,jc,jd``. +The `dict6j` and `d6j_nabla` ```math \\begin{Bmatrix} j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 \\end{Bmatrix} ``` -are needed to get `dict6j[J][key]` with `key = [ja,jb,jd,jc,Jp]`. -Using array as key is in general slow, so the key is integer for dict6j & d6jint (I know this reduces readability, though) +are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. """ function PreCalc6j(emax,only_halfinteger=false) Jmax = maximum([4,2*emax+1]) diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 204246ab..5efc9313 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -325,7 +325,7 @@ function propose_MH!(it,OPTobj) OPTobj.chain[:,it] .= OPTobj.chain[:,it-1] OPTobj.history[it] .= OPTobj.history[it-1] end - for n = 1:length(params) + for n in eachindex(params) params[n] += OPTobj.sigmas[n] * randn() end return nothing diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index df4b91e8..cbcf51c7 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -56,7 +56,6 @@ function dict_em500n3lo() dLECs["D_3D2"] = -1.46 dLECs["D_3PF2"] = -0.465 dLECs["D_3D3"] = 5.66 - ## For pion exchange contribution ## NNLO GeV^-1 dLECs["c1_NNLO"] = -0.81 @@ -69,7 +68,6 @@ function dict_em500n3lo() dLECs["ct4_NNLO"] = 4.811 dLECs["cD"] = 0.545 dLECs["cE"] = -0.044 - ## N3LO GeV^-2 dLECs["d12"] = 3.06 dLECs["d3"] = -3.27 @@ -158,7 +156,6 @@ function dict_emn500nlo() dLECs["c_vs_3"] = 0.0 dLECs["c_vs_4"] = 0.0 dLECs["c_vs_5"] = 0.0 - prep_valsidxs_dLECs!(vals,idxs,dLECs) return LECs(vals,idxs,dLECs) end @@ -240,7 +237,6 @@ function dict_emn500n4lo() dLECs["c_vs_3"] = 0.0 dLECs["c_vs_4"] = 0.0 dLECs["c_vs_5"] = 0.0 - prep_valsidxs_dLECs!(vals,idxs,dLECs) return LECs(vals,idxs,dLECs) end diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index a87710b7..9d9c7da0 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -20,10 +20,29 @@ struct util_2n3n wsyms::wsyms_j1_1or2 end -function XF(Anum) - return (1.0 + (0.35*pi/1.15)^2 * Anum^(-2/3) )^(-1/3) +""" + prep_integrals_for2n3n(chiEFTobj) + +preparing integrals and Wigner symbols for density-dependent 3NFs: +- `Fis::Fis_2n3n` vectors {F0s,F1s,F2s,F3s}, Eqs.(A13)-(A16) in [Kohno2013]. +- `QWs::` second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. +- `wsyms::` Wingner symbols with specific `j` used for both 2n and 2n3n. + +Reference: +[Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) +""" +function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) + n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) + F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) + QWs = prep_QWs(chiEFTobj,xr,ts,ws) + prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) + wsyms = prep_wsyms() + Fis = Fis_2n3n(F0s,F1s,F2s,F3s) + return util_2n3n(Fis,QWs,wsyms) end + function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) + if !chiEFTobj.calc_3N; return nothing;end kF = chiEFTobj.kF n_mesh = chiEFTobj.n_mesh mpi = sum(mpis)/3.0 / hc; mpi2 = mpi^2; mpi4=mpi2^2 @@ -49,31 +68,7 @@ function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) return nothing end -""" - prep_integrals_for2n3n(chiEFTobj) - -preparing integrals and Wigner symbols for density-dependent 3NFs: -- `Fis::Fis_2n3n` vectors {F0s,F1s,F2s,F3s}, Eqs.(A13)-(A16) in [Kohno2013]. -- `QWs::` second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. -- `wsyms::` Wingner symbols with specific `j` used for both 2n and 2n3n. - -Reference: -[Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) -""" -function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) - calc_3N = chiEFTobj.calc_3N - n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) - F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) - QWs = prep_QWs(chiEFTobj,xr,ts,ws) - if calc_3N - prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) - end - wsyms = prep_wsyms() - Fis = Fis_2n3n(F0s,F1s,F2s,F3s) - return util_2n3n(Fis,QWs,wsyms) -end - -function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) +function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) if !chiEFTobj.params.calc_3N; return nothing; end if it > 1; for i in eachindex(chiEFTobj.pw_channels); chiEFTobj.V12mom_2n3n[i] .= 0.0; end;end dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr @@ -84,10 +79,8 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) n_mesh = chiEFTobj.params.n_mesh LamChi = 700.0/hc rho = ifelse(pnm,2.0,4.0) * kF^3 / (6.0 * pi^2) - nreg = 3 mpi = sum(mpis)/3.0/hc; mpi2 = mpi^2 bbf = 2.0/3.0 / (4.0 * pi^2) - r_c1 = dLECs["ct1_NNLO"] *1.e-3 *gA^2 * mpi2 / ((Fpi/hc)^4) *hc^2 r_c3 = dLECs["ct3_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 r_c4 = dLECs["ct4_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 @@ -99,7 +92,6 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) tllsj = [copy(tmp_llsj) for i =1:nthreads()] for pnrank =1:3 tdict = dict_pwch[pnrank] - #MN = Ms[pnrank]#;dwn = 1.0/MN;sq_dwn=dwn^2 itt = itts[pnrank] @views tllsj[1:nthreads()][1] .= itt @inbounds for J=0:jmax @@ -109,11 +101,8 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) @inbounds for j = 1:n_mesh y = xr[j] fac3n = bbf *freg(x,y,nreg) - ## eff3nf - single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho, - r_c1,r_c3,r_c4,r_cD,r_cE, - util_2n3n,lsj,tllsj[threadid()], - tdict,V12mom,i,j,to) + single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho,r_c1,r_c3,r_c4,r_cD,r_cE, + util_2n3n,lsj,tllsj[threadid()],tdict,V12mom,i,j,to) end end end @@ -121,17 +110,14 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) return nothing end -function V_E(chiEFTobj,xr,cE,V12mom,dict_pwch,to) - nreg = 3 +function V_E(chiEFTobj,xr,cE,V12mom,dict_pwch,to;nreg = 3) pfunc = f1 for pnrank = 1:3 l=0;lp=0;S=0;J=0 ##1S0 - calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE, - l,lp,S,J,pfunc,nreg,to;is_3nf=true) + calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE,l,lp,S,J,pfunc,nreg,to;is_3nf=true) l=0;lp=0;S=1;J=1 ##3S1 if pnrank%2==1;continue;end - calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE, - l,lp,S,J,pfunc,nreg,to;is_3nf=true) + calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE,l,lp,S,J,pfunc,nreg,to;is_3nf=true) end return nothing end @@ -283,8 +269,7 @@ function single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho, ## Central term if ell == ellp ## V_D: central Eq.(B18) - tmp = Vc_cD(ell,XYT,rho,mpi2,ttit,ttis,F0X,F0Y,QL0) - allsum += tmp * fac3n * cD + allsum += fac3n * cD * Vc_cD(ell,XYT,rho,mpi2,ttit,ttis,F0X,F0Y,QL0) ## V_c1: central Eq.(B6) tmp = Vc_c1(ell,x_fm2,y_fm2,XYT,rho,mpi2,ttit,ttis, F0X,F0Y,F1X,F1Y,QL0,QWL0_lp1,QWL0_lm1, diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index f9e26dcc..1983e082 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -170,9 +170,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) d9j = Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}[ ] HOBs = Dict{Int64, Dict{Int64, Float64}}() - #if do2n3ncalib - d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) - #end + d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) return chiEFTobj,OPTobj,d9j,HOBs end diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 943bc4df..ae01fb66 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -167,7 +167,7 @@ end function delta_arr(a,b) hit = 0 - for i=1:length(a) + for i in eachindex(a) hit += ifelse(a[i]==b[i],1,0) end return ifelse(length(a)==hit,1.0,0.0) @@ -396,7 +396,7 @@ function write_spes(chiEFTobj,io,nljsnt,lp,nTBME,nljdict;bin=false) end end for tz = -1:2:1 - for i = 1:length(nljsnt) + for i in eachindex(nljsnt) n,l,j = nljsnt[i] if target_nlj != [] ii = ifelse(tz==-1,i,i+lp) diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 8069ba8c..db3b88cb 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -51,8 +51,7 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) V12idx = get(tdict,tllsj,-1) if V12idx == -1;continue;end tfac = tVs[idx] * t_fc - V = V12mom[V12idx] - V[i,j] += tfac + V12mom[V12idx][i,j] += tfac end end end @@ -65,13 +64,15 @@ function fac_pig(beta,c5=0.0) return - (1.0-beta)^2 / (2*beta^2) * log(1+beta) +(1.0+beta)/(2*beta) -2.0*c5 end +""" + +Reference: R. Machleidt, Phys. Rev. C 63 024001 (2001). +""" function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamma=false;additive=false) x2 = x^2; y2 = y^2 z = (mpi2+x2+y2) / (2.0*x*y) - QJ = 0.0 - QJm1 = 0.0 + QJ = QJm1 = 0.0 nfac = facin - xdwn = x /Ms[pnrank] if pigamma nfac = facin * fsalpha/pi q2s = zeros(Float64,length(ts)) @@ -82,18 +83,17 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamm end QJ = QL(z,J,q2s,ws,QLdict) if J>0;QJm1=QL(z,J-1,q2s,ws,QLdict);end - #println("correction QJ $QJ QJm1 $QJm1") else QJ = QL(z,J,ts,ws,QLdict) if J>0;QJm1=QL(z,J-1,ts,ws,QLdict);end - #println("normal QJ $QJ QJm1 $QJm1") end IJ0 = nfac * QJ - IJ1 = nfac * (z * QJ -delta(J,0)) - IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) - IJ3 = nfac * sqrt(J/(J+1)) * (z* QJ - QJm1) - v1 = opfs[1] * IJ0 + opfs[2] *IJ1 - v2 = opfs[3] * IJ0 + opfs[4] *IJ2 + IJ1 = nfac * (z * QJ -delta(J,0)) #Eq. (B19) + IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) #Eq. (B20) + IJ3 = nfac * sqrt(J/(J+1)) * (z* QJ - QJm1) #Eq. (B21) + #Eq. (B28) + v1 = opfs[1] * IJ0 + opfs[2] *IJ1 + v2 = opfs[3] * IJ0 + opfs[4] *IJ2 v3 = opfs[5] * IJ0 + opfs[6] *IJ1 v4 = opfs[4] * IJ0 + opfs[3] *IJ2 v5 = opfs[7] * IJ3 @@ -106,42 +106,24 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamm v56 = sqrt(J*(J+1)) * (v5+v6) d2j1 = 1.0/(2*J+1) if nterm == 1 - phase = ifelse(pnrank==2,-1.0,1.0) - if additive - tVs[1] += v1 *phase - tVs[2] += v2 *phase - tVs[3] += d2j1 * ((J+1)* v3 + J*v4-v56)*phase - tVs[4] += d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase - tVs[5] += -d2j1 * (v34-(J+1)*v5+J*v6)*phase - tVs[6] += -d2j1 * (v34+J*v5-(J+1)*v6)*phase - else - tVs[1] = v1 *phase - tVs[2] = v2 *phase - tVs[3] = d2j1 * ((J+1)* v3 + J*v4-v56)*phase - tVs[4] = d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase - tVs[5] = -d2j1 * (v34-(J+1)*v5+J*v6)*phase - tVs[6] = -d2j1 * (v34+J*v5-(J+1)*v6)*phase - end + phase = ifelse(pnrank==2,-1.0,1.0) + tVs[1] = ifelse(additive,tVs[1]+v1 *phase,v1 *phase) + tVs[2] = ifelse(additive,tVs[2]+v2 *phase,v2 *phase) + tVs[3] = ifelse(additive,tVs[3]+d2j1 * ((J+1)* v3 + J*v4-v56)*phase,d2j1 * ((J+1)* v3 + J*v4-v56)*phase) + tVs[4] = ifelse(additive,tVs[4]+d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase,d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase) + tVs[5] = ifelse(additive,tVs[5]-d2j1 * (v34-(J+1)*v5+J*v6)*phase,-d2j1 * (v34-(J+1)*v5+J*v6)*phase) + tVs[6] = ifelse(additive,tVs[6]-d2j1 * (v34+J*v5-(J+1)*v6)*phase,-d2j1 * (v34+J*v5-(J+1)*v6)*phase) else is = J%2 + 1 it = is%2 +1 ttis = ifelse(is==2,-2.0,2.0) ttit = ifelse(it==2,-2.0,2.0) - if additive - tVs[1] += ttis * v1 - tVs[2] += ttit * v2 - tVs[3] += d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56)) - tVs[4] += d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56)) - tVs[5] += -d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6)) - tVs[6] += -d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6)) - else - tVs[1] = ttis * v1 - tVs[2] = ttit * v2 - tVs[3] = d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56)) - tVs[4] = d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56)) - tVs[5] = -d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6)) - tVs[6] = -d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6)) - end + tVs[1] = ifelse(additive,tVs[1]+ttis * v1,ttis * v1) + tVs[2] = ifelse(additive,tVs[2]+ttit * v2,ttit * v2) + tVs[3] = ifelse(additive,tVs[3]+d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56)),d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56))) + tVs[4] = ifelse(additive,tVs[4]+d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56)),d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56))) + tVs[5] = ifelse(additive,tVs[5]-d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6)),-d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6))) + tVs[6] = ifelse(additive,tVs[6]-d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6)),-d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6))) end return nothing end @@ -167,7 +149,6 @@ fp_ddP(p,ell,pp,ellp,P) = P * (delta(ell,1)*delta(ellp,0)*p + delta(ell,0)*delta function set_pjs!(J,pjs,ts) pjs .= 0.0 - #for i=1:length(pjs);pjs[i] .= 0.0;end if J ==0 pjs[:,1] .= 1.0; pjs[:,3] .= 0.0 else @@ -203,7 +184,7 @@ end """ -{9}x{nthreads} matrix to store sum of each tpe channal, C/T/S/LS/SigmaL +`9`x`nthreads` matrix to store sum of each tpe channal, C/T/S/LS/SigmaL """ mutable struct tpe_ch Vc::Vector{Float64} @@ -228,9 +209,9 @@ The ``1/M_N`` correction terms appear at NNLO in EM and at N4LO in EMN. - EM: R. Machleidt and D.R. Entem [Physics Reports 503 (2011) 1–7](https://doi.org/10.1016/j.physrep.2011.02.001) - EMKN: D. R. Entem, N. Kaiser, R. Machleidt, and Y. Nosyk, [Phys. Rev. C 91, 014002 (2015)](https://doi.org/10.1103/PhysRevC.91.014002). """ -function tpe(chiEFTobj,to) #tpe(chiEFTobj,LECs,ts,ws,xr,V12mom,dict_pwch,to,llpSJ_s,lsjs,tllsj,opfs) +function tpe(chiEFTobj,to) LECs = chiEFTobj.LECs.dLECs - ts = chiEFTobj.ts; ws = chiEFTobj.ws; xr = chiEFTobj.xr + ts = chiEFTobj.ts dict_pwch = chiEFTobj.dict_pwch lsjs = chiEFTobj.lsjs; tllsj = chiEFTobj.tllsj; opfs = chiEFTobj.opfs nthre = nthreads() @@ -244,7 +225,7 @@ function tpe(chiEFTobj,to) #tpe(chiEFTobj,LECs,ts,ws,xr,V12mom,dict_pwch,to,llpS tmpLECs = Dict{String,Float64}() tmpLECs["c1"] = tmpLECs["c2"] = tmpLECs["c3"] = tmpLECs["c4"] = 0.0 tmpLECs["r_d12"] = tmpLECs["r_d3"] = tmpLECs["r_d5"] = tmpLECs["r_d145"] = 0.0 - opfs_para = [ deepcopy(opfs) for i=1:nthre] #T,SS,C,LS,SL + opfs_para = [ deepcopy(opfs) for i=1:nthre] gis_para = [ [zeros(Float64,7) for i=1:9] for j=1:nthre] tVs_para = [ zeros(Float64,6) for i=1:nthre] @@ -295,10 +276,9 @@ end function f_sq!(opf,xdwn,ydwn) opf .= 0.0 - opf[1] = -2.0 * (xdwn^2 + ydwn^2) - opf[2] = 4.0 * xdwn * ydwn + opf[1] = opf[6] = -2.0 * (xdwn^2 + ydwn^2) + opf[2] = opf[5] = 4.0 * xdwn * ydwn opf[3] = -opf[1]; opf[4] = -opf[2] - opf[5] = opf[2]; opf[6] = opf[1] opf[7] = 2.0*( xdwn^2 - ydwn^2) opf[8] = -opf[7] return nothing @@ -333,12 +313,17 @@ function f_sl!(opf,xdwn,ydwn) xxyy2 = 2.0 * xdwn^2 * ydwn^2 opf .= 0.0 opf[1] = opf[3] = opf[7] = opf[8] = -xxyy2 - opf[6] = xxyy2 + opf[6] = xxyy2 opf[9] = 2.0 * xxyy2 return nothing end -function calc_LqAq(w,q,nd_mpi,usingSFR,LamSFR,verbose=false) +""" + calc_LqAq(w,q,nd_mpi,usingSFR,LamSFR) +To calculate L(q) and A(q) appear in TPE contributions; L(q)=EM Eq.(4.11), A(q)=EM Eq.(D.28). +If usingSFR, Lq&Aq are replaced by Eqs.(2.24)&(C3) in EKMN paper. +""" +function calc_LqAq(w,q,nd_mpi,usingSFR,LamSFR) if usingSFR s = sqrt(LamSFR^2-4*nd_mpi^2) Lq = w/(2*q) * log((LamSFR^2 * w^2 + q^2 * s^2 + 2*LamSFR*q*w*s)/(4.0*nd_mpi^2 * (LamSFR^2 + q^2) ) ) @@ -483,7 +468,7 @@ function Vs_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN= end """ - Ws_term(chi_order,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=false,useMachleidt=true) + Ws_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=false,useMachleidt=true,calc_TPE_separately=false) - NNLO: EM Eq.(4.16) & Eq.(4.24) => `it_pi` term - N3LO: EM Eq.(D.2) (``c^2_i`` term), Eq.(D.6) (`c_i/M_N`` term), Eq.(D.12) (`1/M^2_N`` term), Eq.(D.27) (2-loop term) @@ -537,7 +522,7 @@ function Ws_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=false,useMa end """ - Vc_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c1,c2,c3,Fpi2;EMN=false) + Vc_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c1,c2,c3,Fpi2,LoopObjects;EMN=false,usingMachleidt=true,ImVerbose=false,calc_TPE_separately=false) - NNLO: EM NNLO eq.(4.13), EKMN Eq.(C1) + relativistic correction Eq.(D7) - N3LO: - f1term ``c^2_i``: EM Eq.(D.1), EKMN Eq.(D1) @@ -601,11 +586,10 @@ function Vc_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c1,c2,c3,Fpi2,LoopObjects;EMN=f end """ - Wc_term(chi_order,w,tw2,q2,k2,Lq,Aq,nd_mpi,c4,r_d12,r_d3,r_d5,Fpi2;EMN=false,useMachleidt=true) + Wc_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,c4,r_d12,r_d3,r_d5,Fpi2;EMN=false,useMachleidt=true,calc_TPE_separately=false) !!! note EMN Eq.(D8) doesn't match the expression in EM review, Eq.(4.14) nor Eq(4.14)+Eq.(4.22). Since the LECs in EKMN paper are determined through the Eqs.(D8) and these difference gives minor effect, we use EMN eq.(D8). - """ function Wc_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,c4,r_d12,r_d3,r_d5,Fpi2;EMN=false,useMachleidt=true,calc_TPE_separately=false) Fpi4 = Fpi2^2; Fpi6 = Fpi2^3; nd_mpi2 = nd_mpi^2; nd_mpi4 = nd_mpi^4 @@ -773,8 +757,8 @@ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, k2=0.5*(xdwn2 + ydwn2) ree = 1.0/sqrt(ex*ey) fc = fff * hc3 * freg(x,y,2) * ree - for i=1:length(gis); gis[i] .= 0.0; end #gis [1:7][1:9] - @inbounds for n = 1:length(ts) + for i in eachindex(gis); gis[i] .= 0.0; end #gis [1:7][1:9] + @inbounds for n in eachindex(ts) tpj = @view pjs_para[tid][n,:] t = ts[n]; int_w = ws[n] q2 = xdwn2 + ydwn2 -2.0*xdwn*ydwn*t; q = sqrt(q2) @@ -848,15 +832,15 @@ function n4lo_tpe_integral!(LoopObjects,q2,int_w,tpj,target) # ImV (Vc/Wc) mu = fac1*t + fac2 ImVc = obj.ImVc[ith]; ImWc = obj.ImWc[ith] - sumVc += fac1 * fac_ImV * ws[ith] * ImVc / (mu^5 *(mu^2 + q2)) - sumWc += fac1 * fac_ImV * ws[ith] * ImWc / (mu^5 *(mu^2 + q2)) + sumVc += fac1 * fac_ImV * ws[ith] * ImVc / (mu^5 *(mu^2 + q2)) + sumWc += fac1 * fac_ImV * ws[ith] * ImWc / (mu^5 *(mu^2 + q2)) # ImVT (Vt/Wt/Vs/Ws) ImVt = obj.ImVt[ith]; ImWt = obj.ImWt[ith] - sumVt += fac1 * fac_ImVT * ws[ith] * ImVt / (mu^3 * (mu^2 + q2)) - sumVs += fac1 * fac_ImVT * ws[ith] * ImVt / (mu^3 * (mu^2 + q2)) - sumWt += fac1 * fac_ImVT * ws[ith] * ImWt / (mu^3 * (mu^2 + q2)) - sumWs += fac1 * fac_ImVT * ws[ith] * ImWt / (mu^3 * (mu^2 + q2)) + sumVt += fac1 * fac_ImVT * ws[ith] * ImVt / (mu^3 * (mu^2 + q2)) + sumVs += fac1 * fac_ImVT * ws[ith] * ImVt / (mu^3 * (mu^2 + q2)) + sumWt += fac1 * fac_ImVT * ws[ith] * ImWt / (mu^3 * (mu^2 + q2)) + sumWs += fac1 * fac_ImVT * ws[ith] * ImWt / (mu^3 * (mu^2 + q2)) ## 3-loop terms mu = fac1_3l * t + fac2_3l @@ -865,7 +849,7 @@ function n4lo_tpe_integral!(LoopObjects,q2,int_w,tpj,target) sumWt += fac1_3l * fac_ImVT * ws[ith] * ImWt3 / (mu^3 * (mu^2 + q2)) sumVs += fac1_3l * fac_ImVT * ws[ith] * ImVs3 / (mu^3 * (mu^2 + q2)) sumWs += fac1_3l * fac_ImVT * ws[ith] * ImWs3 / (mu^3 * (mu^2 + q2)) - sumWc += fac1_3l * fac_ImV * ws[ith] * ImWc3 / (mu^5 *(mu^2 + q2)) + sumWc += fac1_3l * fac_ImV * ws[ith] * ImWc3 / (mu^5 *(mu^2 + q2)) end axpy!(sumVt*int_w,tpj,target[1]) axpy!(sumWt*int_w,tpj,target[2]) @@ -888,11 +872,13 @@ function calc_IJ_V(J,pnrank,gi,opf,fc,f_idx,tVs,lsj,tllsj,tdict,V12mom,V_i,V_j,t V34 = opf[4] * IJ0 + opf[3] *IJ2 V55 = opf[7] * IJ3 V66 = opf[8] * IJ3 - - if addtype == "ls" - IJ4 = gi[4] - IJ5 = (J* gi[4] + gi[5]) /(J+1) - IJ6 = sqrt(J/(J+1)) * (gi[4]-gi[5]) + IJ4 = gi[4] + IJ5 = (J* gi[4] + gi[5]) /(J+1) + IJ6 = sqrt(J/(J+1)) * (gi[4]-gi[5]) + IJ10 = gi[6] + IJ11 = (J * gi[6] + gi[7]) / (J+1) + IJ12 = sqrt(J/(J+1)) * (gi[6]-gi[7]) + if addtype == "ls" V0 += opf[9] * IJ4 V1 += opf[10] * IJ1 + opf[9] * IJ5 V12 += opf[10] * IJ4 @@ -901,12 +887,6 @@ function calc_IJ_V(J,pnrank,gi,opf,fc,f_idx,tVs,lsj,tllsj,tdict,V12mom,V_i,V_j,t V55 += e1 V66 += e1 elseif addtype == "sl" - IJ4 = gi[4] - IJ5 = (J* gi[4] + gi[5]) /(J+1) - IJ6 = sqrt(J/(J+1)) * (gi[4]-gi[5]) - IJ10 = gi[6] - IJ11 = (J * gi[6] + gi[7]) / (J+1) - IJ12 = sqrt(J/(J+1)) * (gi[6]-gi[7]) V0 += opf[6] * IJ4 V1 += opf[1] * IJ4 + opf[9] * IJ5 V12 += opf[1] * IJ10 @@ -1001,8 +981,7 @@ function def_n4lo_23loopObj(chiEFTobj,nd_mpi,Fpi2,c1,c2,c3,c4,r_e14,r_e17,mudoma TF = chiEFTobj.chi_order>=4 && chiEFTobj.pottype=="emn500n4lo" nmu = ifelse(TF,length(ts),0) ImVc = zeros(Float64,nmu); ImWc = zeros(Float64,nmu); ImVt = zeros(Float64,nmu) - ImWt = zeros(Float64,nmu); - ImWc3 = zeros(Float64,nmu); ImVt3 = zeros(Float64,nmu) + ImWt = zeros(Float64,nmu); ImWc3 = zeros(Float64,nmu); ImVt3 = zeros(Float64,nmu) ImWt3 = zeros(Float64,nmu); ImVs3 = zeros(Float64,nmu); ImWs3 = zeros(Float64,nmu) obj = n4lo_23loopObj(mudomain2,mudomain3,ts,ws,ImVc,ImWc,ImVt,ImWt,ImWc3,ImVt3,ImWt3,ImVs3,ImWs3) if TF @@ -1024,7 +1003,7 @@ function n4lo_ImVW_classAB!(obj,mpi,Fpi2,c1,c2,c3,c4,r_e14,r_e17,ts,ws) facWtA = c4 * gA2 *mpi^5 / (4096 * pi^2 * Fpi6) facVtB = gA4 *mpi^5 *(c3-c4) / (4096 * pi^2 * Fpi6) facWtB = facVcB = gA2 * mpi^5 / (4096* pi^2 * Fpi6) - for ith = 1:length(ts) + for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; u = mu/mpi; u2 = u^2 u2m4 = u2-4.0 Bu = log( (u+sqrt(u2m4))/2) @@ -1056,7 +1035,7 @@ function n4lo_ImVW_classAB!(obj,mpi,Fpi2,c1,c2,c3,c4,r_e14,r_e17,ts,ws) tV += -c3 * mpi^5 / (4096*Fpi6*pi^2) * ( brak1 + brak2) brak1 = 2*sqrt(u2m4)/9 * (30-128/u +80*u -13*u2 -2*u2^2 +gA2*(512/u-114-368*u+169*u2-7*u2^2-192/(u+2))) brak2 = 16/(3*u) * (5-3*u2+gA2*(30*u2-35-6*u2^2))*Bu - tV += -c4 * gA2 *mpi^5 /(4096*Fpi6*pi^2) * (brak1+brak2) + tV += -c4 * gA2 *mpi^5 /(4096*Fpi6*pi^2) * (brak1+brak2) Wc[ith] += tV end return nothing @@ -1065,7 +1044,7 @@ function n4lo_ImVW_3loop!(obj,mpi,Fpi2,c1,c2,c3,c4,ts,ws) Fpi6 = Fpi2^3; mudomain = obj.mudomain3 fac1 = (mudomain[2]-mudomain[1])/2; fac2 = (mudomain[1]+mudomain[2])/2 Wc=obj.ImWc3; Vt=obj.ImVt3; Wt=obj.ImWt3; Vs=obj.ImVs3; Ws=obj.ImWs3 - for ith = 1:length(ts) + for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; u = mu/mpi; u2 = u^2; u3= u2*u; u4=u3*u; u5=u4*u; u6=u5*u; mpi5 = mpi^5 y = sqrt((u-3)*(u+1)); Du = log( (u-1+y)/2) ## ImWc13 EKMN eq.(2.30) @@ -1102,7 +1081,6 @@ function n4lo_ImVW_3loop!(obj,mpi,Fpi2,c1,c2,c3,c4,ts,ws) return nothing end - function def_n3lo_2loopObj(chiEFTobj,nd_mpi,Fpi2,r_d12,r_d3,r_d5,r_d145,mudomain,ts,ws) TF = chiEFTobj.chi_order>=3 && occursin("emn",chiEFTobj.pottype) nmu = ifelse(TF,length(ts),0) @@ -1129,7 +1107,7 @@ function n3lo_ImVc!(V,mpi,Fpi2,mudomain,ts,ws) mpi2 = mpi^2; Fpi6 = Fpi2^3 fac1 = (mudomain[2]-mudomain[1])/2; fac2 = (mudomain[1]+mudomain[2])/2 prefac = 3 * gA4 / (pi*4096*Fpi6) - @threads for ith = 1:length(ts) + @threads for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; mu2 = mu^2 brak = (mpi2-2*mu2) * (2*mpi + (2*mpi2 - mu2)/(2*mu) *log( (mu+2*mpi)/(mu-2*mpi))) brak += 4*gA2*mpi * (2*mpi2-mu2) @@ -1147,7 +1125,7 @@ function n3lo_ImWc!(V,mpi,Fpi2,r_d12,r_d3,r_d5,r_d145,mudomain,ts,ws) mpi2 = mpi^2; Fpi6 = Fpi2^3 fac1 = (mudomain[2]-mudomain[1])/2; fac2 = (mudomain[1]+mudomain[2])/2 factor = 2/(3*512*pi^3 * Fpi6) - @threads for ith = 1:length(ts) + @threads for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; mu2 = mu^2 kappa = sqrt(mu2/4 -mpi2) integ_x = n3lo_integ_x_Wc(ts,ws,mu,kappa,mpi,r_d12,r_d3,r_d5,r_d145,Fpi2) @@ -1157,10 +1135,10 @@ function n3lo_ImWc!(V,mpi,Fpi2,r_d12,r_d3,r_d5,r_d145,mudomain,ts,ws) return nothing end function n3lo_integ_x_Wc(ts,ws,mu,kappa,mpi,r_d12,r_d3,r_d5,r_d145,Fpi2) - fac_quad = 0.5; kappa2 = kappa^2; mpi2 = mpi^2; mu2 = mu^2 + fac_quad = 0.5; mpi2 = mpi^2; mu2 = mu^2 integ_x = 0.0 - for ith = 1:length(ts) - w = ws[ith]; t = ts[ith]; x = 0.5 * t + 0.5; x2 = x^2 + for ith in eachindex(ts) + w = ws[ith]; t = ts[ith]; x = 0.5 * t + 0.5 kx = kappa * x; kx2 = kx^2 brak = gA2 *(mu2-2*mpi2) + 2*(1-gA2)* kx2 term1 = 96* pi^2 * Fpi2 * ( (2*mpi2-mu2)*r_d12 - 2*kx2*r_d3 + 4*mpi2*r_d5) @@ -1183,7 +1161,7 @@ function n3lo_ImVsVt!(Vt,mpi,Fpi2,r_d145,mudomain,ts,ws) mpi2 = mpi^2; Fpi4 = Fpi2^2; Fpi6 = Fpi2^3 fac1 = (mudomain[2]-mudomain[1])/2; fac2 = (mudomain[1]+mudomain[2])/2 fac_integ_x_Vt = 2*(gA2^3)/(512*pi^3 * Fpi6) - @threads for ith = 1:length(ts) + @threads for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; mu2 = mu^2 kappa = sqrt(mu2/4 -mpi2) tV = gA2 *mu * kappa^3 * (-r_d145) / ( 8*pi*Fpi4 ) @@ -1196,7 +1174,7 @@ function n3lo_integ_x_Vt(ts,ws,kappa,mpi) fac_quad = 0.5 kappa2 = kappa^2 integ_x = 0.0 - for ith = 1:length(ts) + for ith in eachindex(ts) w = ws[ith]; t = ts[ith]; x = 0.5 * t + 0.5; x2 = x^2 mkx = mpi^2 /(kappa2*x2) nume = kappa * x + sqrt( mpi^2 + kappa2*x2) @@ -1213,7 +1191,7 @@ The expression can be found in eq.(D6) of EKMN paper. function n3lo_ImWsWt!(Wt,mpi,Fpi2,mudomain,ts,ws) mpi2 = mpi^2; Fpi6 = Fpi2^3 fac1 = (mudomain[2]-mudomain[1])/2; fac2 = (mudomain[1]+mudomain[2])/2 - @threads for ith = 1:length(ts) + @threads for ith in eachindex(ts) t = ts[ith]; mu = fac1*t + fac2; mu2 = mu^2 fac = gA4 * (4*mpi2-mu2) / ( pi* 4096*Fpi6) brak = (mpi2 - mu2/4) * log( (mu+2*mpi)/(mu-2*mpi) ) +(1+2*gA2)*mu*mpi diff --git a/src/chiEFTint/renorm.jl b/src/chiEFTint/renorm.jl index 5463926b..a18b8a32 100644 --- a/src/chiEFTint/renorm.jl +++ b/src/chiEFTint/renorm.jl @@ -1,9 +1,7 @@ - - """ SRG(xr,wr,V12mom,dict_pwch,to) -main function for Similarity Renormalization Group (SRG) transformation of NN interaction in CM-rel momentum space. +Similarity Renormalization Group (SRG) transformation of NN interaction in CM-rel momentum space. """ function SRG(chiEFTobj,to) if !chiEFTobj.params.srg; return nothing;end @@ -26,8 +24,7 @@ function SRG(chiEFTobj,to) etas = [zeros(Float64,ndim,ndim) for i = 1:nthre] Rs = [zeros(Float64,ndim,ndim) for i = 1:nthre] tkeys = [ zeros(Int64,5) for i=1:nthre] - - sSRG = (1.0/srg_lambda)^4 # s in literature + sSRG = (1.0/srg_lambda)^4 ds = 1.e-4 srange = 0.0:ds:sSRG numit = length(srange) @@ -72,7 +69,7 @@ function SRG(chiEFTobj,to) sT[i,i] = (x *hc)^2 / (2*rmass) sH[i,i] += (x *hc)^2 / (2*rmass) end - if norm(sH-sH',Inf) > 1.e-9; println(" norm(sH-sH') ", norm(sH-sH',Inf));end + if norm(sH-sH',Inf) > 1.e-6; println(" norm(sH-sH') ", norm(sH-sH',Inf));end srg_tr(sH,sT,sHt,sV,seta,tR,sSRG,face,ds,numit,to) ## overwrite V12 for (i,x) in enumerate(xr_fm) diff --git a/src/chiEFTint/threebodyforce.jl b/src/chiEFTint/threebodyforce.jl index 1257d226..14711042 100644 --- a/src/chiEFTint/threebodyforce.jl +++ b/src/chiEFTint/threebodyforce.jl @@ -1,5 +1,5 @@ """ -under construction... +Not used """ struct dWS3n @@ -208,7 +208,7 @@ function write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params) write(io, nphys);write(io,north);write(io,N) cfp = zeros(Float64,north,nphys) hit = 0 - for i = 1:length(vals) + for i in eachindex(vals) val = vals[i] vec = @view vecs[:,i] if abs(val - 1.0) < 1.e-5 diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 5ea069e9..14583fe6 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -326,20 +326,3 @@ struct dWS2n dcgm0::Dict{Vector{Int64},Float64} keycg::Vector{Vector{Int64}} end - -""" -struct `HarmonicOscillatorBrackets` - -A hierarchical array of dictionaries reduces readability, but on the other hand a few hierarchical structures. -It may reduce the time taken to traverse the elements... - -# Fields -- `dict::Vector{Vector{Dict{Vector{Int64},Float64}}}` dictionary for HOB [L][e2] #e2=2n+l+2N+L=2n1+l1+2n2+l2 -- `key::Vector{Int64}` -""" -struct HarmonicOscillatorBrackets - dict::Vector{Vector{Dict{Vector{Int64},Float64}}} - key::Vector{Int64} -end - - diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 0ee141a5..359353b9 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -179,16 +179,12 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to allhs = vcat(holes[1],holes[2]) allps = vcat(particles[1],particles[2]) nthre = nthreads() - keys6j = [ zeros(Int64,5) for i=1:nthre] keychs = [ zeros(Int64,3) for i=1:nthre] - keyabs = [ zeros(Int64,2) for i=1:nthre] Ethreads = zeros(Float64,nthre) @threads for idxa in eachindex(allps) a = allps[idxa] threid = threadid() - key6j = keys6j[threid] keych = keychs[threid] - keyab = keyabs[threid] oa = sps[a]; la = oa.l; ja = oa.j; tz_a = oa.tz Etmp = 0.0 for i in allhs @@ -261,8 +257,7 @@ returns generalized Pandya transformed matrix element: ```math \\tilde{V}^J_{ajib} = -\\sum_{J'} [J'] \\begin{Bmatrix} -j_a & j_j & J \\\\ -j_i & j_d & J' +j_a & j_j & J \\\\ j_i & j_d & J' \\end{Bmatrix} V^{J'}_{abij} ``` diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index e169671b..53f3b429 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -368,7 +368,6 @@ function get_abcdarr_from_intkey!(nkey,abcdarr;ofst=1000) q = div(intkey,ofst^2); abcdarr[3] = q;intkey -= q *ofst^2 q = div(intkey,ofst^1); abcdarr[2] = q;intkey -= q *ofst^1 abcdarr[1] = intkey - #println("nkey $nkey ntkey => key $abcdarr") return nothing end @@ -416,12 +415,7 @@ function store_1b2b(sps,dicts1b,dicts,binfo) if div(ja+jb,2) != div(jc+jd,2);continue;end ts = tdictl[intkey] sqfac = sqrt( (1+delta(tkey[1],tkey[2])) * (1+delta(tkey[3],tkey[4]))) - vmono = 0.0 - for t in ts - J = t[1] - v = t[3] + t[4] /Anum + t[5] * Anum - vmono += (2*J+1) * v - end + vmono = calc_vmono_for_given_abcd(ts,Anum,1.0,false) tdict[tkey] = vmono *sqfac exkey = [tkey[3],tkey[4],tkey[1],tkey[2]] tdict[exkey] = vmono *sqfac @@ -435,49 +429,29 @@ function store_1b2b(sps,dicts1b,dicts,binfo) exkey = copy(tkey) exkey[1] = tkey[2]; exkey[2] = tkey[1] ja = sps[tkey[1]].j; jb = sps[tkey[2]].j - vmono = 0.0 - parity = (-1)^(div(ja+jb,2)+1) - for t in ts - J = t[1] - v = t[3] + t[4] /Anum + t[5] * Anum - phase = parity * (-1)^J - vmono += ((2*J+1)*phase) * v - end - tdict[exkey] = vmono *sqfac - tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + phasefac = (-1)^(div(ja+jb,2)+1) + vmono = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) + tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac end if tkey[3] != tkey[4] exkey = copy(tkey) exkey[3] = tkey[4]; exkey[4] = tkey[3] jc = sps[tkey[3]].j; jd = sps[tkey[4]].j - vmono = 0.0 - parity = (-1)^(div(jc+jd,2)+1) - for t in ts - J = t[1] - v = t[3] + t[4] /Anum + t[5] * Anum - phase = parity * (-1)^J - vmono += ((2*J+1)*phase) * v - end - tdict[exkey] = vmono *sqfac - tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + phasefac = (-1)^(div(jc+jd,2)+1) + vmono = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) + tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac end if ((tkey[1] != tkey[2]) && (tkey[3] != tkey[4])) exkey = copy(tkey) exkey[1] = tkey[2]; exkey[2] = tkey[1] - exkey[3] = tkey[4]; exkey[4] = tkey[3] + exkey[3] = tkey[4]; exkey[4] = tkey[3] ja = sps[tkey[1]].j; jb = sps[tkey[2]].j jc = sps[tkey[3]].j; jd = sps[tkey[4]].j - vmono = 0.0 phase = (-1)^(div(jc+jd,2)+div(jc+jd,2)) - for t in ts - J = t[1] - v = t[3] + t[4] /Anum + t[5] * Anum - vmono += ((2*J+1)*phase) * v - end - tdict[exkey] = vmono *sqfac - tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono = calc_vmono_for_given_abcd(ts,Anum,phase,false) + tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac end end end @@ -488,6 +462,20 @@ function store_1b2b(sps,dicts1b,dicts,binfo) return Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq end +function calc_vmono_for_given_abcd(ts,Anum,phasefac,phaseJ::Bool;calcT=true,calcCM=true) + vmono = 0.0 + for t in ts + J = t[1] + if calcT || calcCM + v = t[3] + ifelse(calcT,t[4] /Anum,0.0) + ifelse(calcCM,t[5] * Anum,0.0) + else + v = t[2] + end + vmono += (2*J+1) * v * phasefac * ifelse(phaseJ,(-1)^J,1.0) + end + return vmono +end + function get_pn_sps(sps) dim1b = div(length(sps),2) p_sps = sps[1:2:2*dim1b-1] @@ -612,16 +600,11 @@ function def_chan2b(binfo,dicts,sps,Chan1b) tkey[3]=a; tkey[4]=b end intkey = get_nkey_from_abcdarr(tkey) - try - for JV in tdict[intkey] - tJ = JV[1] - v = JV[3] + JV[4] /Anum + JV[5] * Anum - if Int(tJ) != J;continue;end - vmat[i,j] = vmat[j,i] = v - end - catch - #println("tidx $tidx tkey $tkey") - nothing + for JV in tdict[intkey] + tJ = JV[1] + v = JV[3] + JV[4] /Anum + JV[5] * Anum + if Int(tJ) != J;continue;end + vmat[i,j] = vmat[j,i] = v end end end @@ -692,7 +675,6 @@ function update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts;Hcm=nothing) emax = binfo.emax; A = binfo.nuc.A V2 = Hamil.twobody Chan2b = Chan2bD.Chan2b - #for ch = 1:length(Chan2b);V2[ch] .= 0.0;end tkey = zeros(Float64,4) for pnrank=1:3 tdictl = dicts[pnrank] @@ -707,11 +689,8 @@ function update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts;Hcm=nothing) if div(ja+jb,2) != div(jc+jd,2);continue;end ts = tdictl[intkey] sqfac = sqrt( (1+delta(tkey[1],tkey[2])) * (1+delta(tkey[3],tkey[4]))) - vmono = 0.0 - for t in ts; vmono += (2*t[1]+1) * t[2]; end - tdict[tkey] = vmono *sqfac - - #exchange term + vmono = calc_vmono_for_given_abcd(ts,A,1.0,false) + tdict[tkey] = sqfac * vmono exkey = [tkey[3],tkey[4],tkey[1],tkey[2]] tdict[exkey] = vmono *sqfac if tkey[1] != tkey[2] @@ -719,29 +698,17 @@ function update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts;Hcm=nothing) exkey .= tkey exkey[1] = tkey[2]; exkey[2] = tkey[1] ja = sps[tkey[1]].j ; jb = sps[tkey[2]].j - vmono = 0.0 - parity = (-1)^(div(ja+jb,2)+1) - for t in ts - J,v = t - phase = parity * (-1)^J - vmono += ((2*J+1)*phase) * v - end - tdict[exkey] = vmono *sqfac - tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac #/ (Na*Nb) + phasefac = (-1)^(div(ja+jb,2)+1) + vmono = calc_vmono_for_given_abcd(ts,A,phasefac,true) + tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac end if tkey[3] != tkey[4] exkey = copy(tkey) exkey[3] = tkey[4]; exkey[4] = tkey[3] jc = sps[tkey[3]].j; jd = sps[tkey[4]].j - vmono = 0.0 - parity = (-1)^(div(jc+jd,2)+1) - for t in ts - J,v = t - phase = parity * (-1)^J - vmono += ((2*J+1)*phase) * v - end - tdict[exkey] = vmono *sqfac - tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + phasefac = (-1)^(div(jc+jd,2)+1) + vmono = calc_vmono_for_given_abcd(ts,A,phasefac,true) + tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac end end end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index a5c6ddc9..6b6d1b6b 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -88,59 +88,6 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show return true end -function addHCM1b!(Hamil::Operator,HCM::Operator,fac=1.0) - for pn = 1:2 - Hamil.onebody[pn] += fac .* HCM.onebody[pn] - end - return nothing -end - -# function check_2bnorm(H,Chan2bD) -# Chan2b = Chan2bD.Chan2b -# nchan = length(Chan2b) -# tnormsum = 0.0 -# for ch = 1:nchan -# tnorm = norm(H.twobody[ch],2) -# tnormsum += tnorm -# end -# println("tnormsum $tnormsum") -# println("p1b ",norm(H.onebody[1],2)) -# println("n1b ",norm(H.onebody[2],2)) -# end - - - -function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) - Chan2b = Chan2bD.Chan2b - nchan = length(Chan2b) - @threads for ch = 1:nchan - tkey = zeros(Int64,4) - tbc = Chan2b[ch] - kets = tbc.kets - J = tbc.J - Hcm = HCM.twobody[ch] - pnrank = 2 + div(tbc.Tz,2) - nkets = length(tbc.kets) - for i=1:nkets - bra = kets[i] - tbra = @view tkey[1:2] - tbra .= bra - for j=i:nkets - ket = kets[j] - tket = @view tkey[3:4] - tket .= ket - tHcm = Hcm[i,j] - nkey = get_nkey_from_abcdarr(tkey) - for target in dicts[pnrank][nkey] # [ [totJ,V2b,Vjj,Vpp*hw,Hcm] ] - if J != target[1];continue;end - target[5] = tHcm - end - end - end - end - return nothing -end - """ hf_main_mem(chiEFTobj,nucs,dict_TM,dict6j,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core") "without I/O" version of `hf_main` @@ -181,6 +128,44 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to; return true end +function addHCM1b!(Hamil::Operator,HCM::Operator,fac=1.0) + for pn = 1:2 + Hamil.onebody[pn] += fac .* HCM.onebody[pn] + end + return nothing +end + +function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) + Chan2b = Chan2bD.Chan2b + nchan = length(Chan2b) + @threads for ch = 1:nchan + tkey = zeros(Int64,4) + tbc = Chan2b[ch] + kets = tbc.kets + J = tbc.J + Hcm = HCM.twobody[ch] + pnrank = 2 + div(tbc.Tz,2) + nkets = length(tbc.kets) + for i=1:nkets + bra = kets[i] + tbra = @view tkey[1:2] + tbra .= bra + for j=i:nkets + ket = kets[j] + tket = @view tkey[3:4] + tket .= ket + tHcm = Hcm[i,j] + nkey = get_nkey_from_abcdarr(tkey) + for target in dicts[pnrank][nkey] # [ [totJ,V2b,Vjj,Vpp*hw,Hcm] ] + if J != target[1];continue;end + target[5] = tHcm + end + end + end + end + return nothing +end + function make_dicts_formem(nuc,dicts1b,dict_TM,sps) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] dict_snt2ms = dicts1b.snt2ms @@ -274,15 +259,14 @@ end recalc_v!(A,dicts) Function to calculate two-body interaction from snt file. This is needed because in the readsnt/readsnt_bin function, the interaction part and the kinetic term -are stored separately to avoid multiple reads of the input file when calculating multiple nuclei. +are stored separately to avoid multiple reads of the input file for calculation of multiple nuclei. """ function recalc_v!(A,dicts) - #V2b = Vjj + Vpp*hw/Anum for pnrank = 1:3 tdict = dicts[pnrank] for tkey in keys(tdict) tmp = tdict[tkey] - for i = 1:length(tmp) + for i in eachindex(tmp) tmp[i][2] = tmp[i][3] + tmp[i][4]/A + tmp[i][5] *A end end @@ -364,10 +348,10 @@ end initialize occupation number matrices (```occ_p```&```occ_n```) by naive filling configurations ```pconf```&```nconf``` """ function ini_occ!(pconf,occ_p,nconf,occ_n) - for i=1:length(pconf) + for i in eachindex(pconf) occ_p[i,i] = pconf[i] end - for i=1:length(nconf) + for i in eachindex(nconf) occ_n[i,i] = nconf[i] end return nothing @@ -601,7 +585,7 @@ function get_space_chs(sps,Chan2b) vv = Dict{Int64,Vector{Int64}}() qv = Dict{Int64,Vector{Int64}}() qq = Dict{Int64,Vector{Int64}}() - for ch = 1:length(Chan2b) + for ch in eachindex(Chan2b) tbc = Chan2b[ch] kets = tbc.kets for (ik,ket) in enumerate(kets) @@ -668,7 +652,6 @@ This function returns object with HamiltonianNormalOrdered (HNO) struct type, wh - `E0,EMP2,EMP3` HF energy and its MBPT corrections - `fp/fn::Matrix{Float64}` one-body int. - `Gamma:: Vector{Matrix{Float64}}` two-body int. - """ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to; itnum=100,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) @@ -762,9 +745,6 @@ function calc_Energy(rho_p,rho_n,p1b,n1b,p_sps,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,Es; if rho_p[i,j] == 0.0;continue;end E2bpp += 0.5 * rho_p[i,j] *Vt_pp[i,j] E2bpn += 0.5 * rho_p[i,j] *Vt_pn[i,j] - # if rho_p[i,j] != 0.0 && verbose - # println("i $i j $j \t rho_p ",@sprintf("%15.6f",rho_p[i,j])," p from pp: ",@sprintf("%15.6f",Vt_pp[i,j])," pn ", @sprintf("%15.6f",Vt_pn[i,j])) - # end end end for i = 1:ln @@ -772,9 +752,6 @@ function calc_Energy(rho_p,rho_n,p1b,n1b,p_sps,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,Es; if rho_n[i,j] == 0.0;continue;end E2bnn += 0.5* rho_n[i,j] *Vt_nn[i,j] E2bpn += 0.5* rho_n[i,j] *Vt_np[i,j] - # if rho_n[i,j] != 0.0 && verbose - # println("i ",i+lp," j ",j+lp, " \t rho_n ",@sprintf("%15.6f",rho_n[i,j])," n from nn: ",@sprintf("%15.6f",Vt_nn[i,j])," np ", @sprintf("%15.6f",Vt_np[i,j])) - # end end end E2b = E2bpp + E2bpn + E2bnn diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 802e528f..bbba99dd 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -7,7 +7,7 @@ function aOp!(Op::Operator,a) for pn =1:2 lmul!(a,Op.onebody[pn]) end - for ch =1:length(Op.twobody) + for ch in eachindex(Op.twobody) lmul!(a,Op.twobody[ch]) end return nothing @@ -24,7 +24,7 @@ function aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a,b) axpy!(a,Op1.onebody[pn],Op2.onebody[pn]) end Op2_2b = Op2.twobody - for ch = 1:length(Op2_2b) + for ch in eachindex(Op2_2b) axpy!(a,Op1.twobody[ch],Op2_2b[ch]) end return nothing @@ -42,7 +42,7 @@ function aOp1_p_bOp2_Op3!(Op1::Operator,Op2::Operator,Op3::Operator,a,b,c) axpy!(b,Op2.onebody[pn],Op3.onebody[pn]) end Op3_2b = Op3.twobody - for ch = 1:length(Op3_2b) + for ch in eachindex(Op3_2b) axpy!(a,Op1.twobody[ch],Op3_2b[ch]) axpy!(b,Op2.twobody[ch],Op3_2b[ch]) end @@ -477,7 +477,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; nthre = nthreads() keychs = [ zeros(Int64,3) for i=1:nthre] S912s = [ zeros(Float64,nthre) for i=1:2] - @inbounds @threads for idx_a =1:length(allps) + @inbounds @threads for idx_a in eachindex(allps) a = allps[idx_a] threid = threadid() keych = keychs[threid] diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index e97d50f8..0b5ece3a 100644 --- a/test/optional_parameters.jl +++ b/test/optional_parameters.jl @@ -1,12 +1,12 @@ ###--- ChiralEFT --- n_mesh = 50 emax = 2 -chi_order = 3 +chi_order = 4 calc_NN = true -calc_3N = false +calc_3N = true hw = 20.0 -srg = false tbme_fmt = "snt.bin" +pottype="emn500n4lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/optional_parameters_snt.jl b/test/optional_parameters_snt.jl index 6febd636..d67f7c7c 100644 --- a/test/optional_parameters_snt.jl +++ b/test/optional_parameters_snt.jl @@ -1,12 +1,12 @@ ###--- ChiralEFT --- n_mesh = 50 emax = 2 -chi_order = 3 +chi_order = 4 calc_NN = true -calc_3N = false +calc_3N = true hw = 20.0 -srg = false tbme_fmt = "snt" +pottype="emn500n4lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/runtests.jl b/test/runtests.jl index 2a697245..d6a33ffe 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,16 +14,16 @@ using Test nucs = ["He4"] ## HF-MBPT from snt/snt.bin - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt.bin" HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_em500n3lo_barehw20emax2.snt" + sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt" HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From 2eac6d106993b4f83d2eda851af290c1937d7d26 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 16 Sep 2022 14:35:21 +0900 Subject: [PATCH 015/269] minor fix --- src/chiEFTint/renorm.jl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/chiEFTint/renorm.jl b/src/chiEFTint/renorm.jl index a18b8a32..5fb113eb 100644 --- a/src/chiEFTint/renorm.jl +++ b/src/chiEFTint/renorm.jl @@ -55,7 +55,7 @@ function SRG(chiEFTobj,to) tkey[1] = 2*iz; tkey[2]=l1; tkey[3]=l2; tkey[4]=S;tkey[5]=J if l1 == l2 V12idx = tdict[tkey]; tv = V12mom[V12idx] - sV = @view V[1:n_mesh,1:n_mesh] + sV = @view V[1:n_mesh,1:n_mesh] sT = @view T[1:n_mesh,1:n_mesh] sH = @view H[1:n_mesh,1:n_mesh] sHt = @view Ht[1:n_mesh,1:n_mesh] @@ -130,8 +130,8 @@ function RKstep(T,Ho,eta,R,faceta,fRK,Ht) BLAS.gemm!('N', 'N', faceta, T, Ho, 0.0, eta) BLAS.gemm!('N', 'N', -faceta, Ho, T, 1.0, eta) # =>eta BLAS.gemm!('N', 'N', 1.0, eta, Ho, 0.0, R) - BLAS.gemm!('N', 'N', -1.0, Ho, eta, 1.0, R) - BLAS.axpy!(fRK,R,Ht) + BLAS.gemm!('N', 'N', -1.0, Ho, eta, 1.0, R) + axpy!(fRK,R,Ht) return nothing end function RKstep_mul(T,Ho,eta,R,faceta,fRK,Ht) @@ -139,7 +139,7 @@ function RKstep_mul(T,Ho,eta,R,faceta,fRK,Ht) mul!(eta,Ho,T,-faceta,1.0) mul!(R,eta,Ho,1.0,0.0) mul!(R,Ho,eta,-1.0,1.0) - BLAS.axpy!(fRK,R,Ht) + axpy!(fRK,R,Ht) return nothing end From a0c76b13cbf79d0a2fdd22f3dcfb1984c66c6d68 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 16 Sep 2022 14:52:02 +0900 Subject: [PATCH 016/269] test fixed --- test/optional_parameters.jl | 1 + test/optional_parameters_snt.jl | 1 + test/runtests.jl | 6 +++--- 3 files changed, 5 insertions(+), 3 deletions(-) diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index 0b5ece3a..47bb1aee 100644 --- a/test/optional_parameters.jl +++ b/test/optional_parameters.jl @@ -5,6 +5,7 @@ chi_order = 4 calc_NN = true calc_3N = true hw = 20.0 +srg = false tbme_fmt = "snt.bin" pottype="emn500n4lo" ### --- IMSRG --- diff --git a/test/optional_parameters_snt.jl b/test/optional_parameters_snt.jl index d67f7c7c..6d22a643 100644 --- a/test/optional_parameters_snt.jl +++ b/test/optional_parameters_snt.jl @@ -5,6 +5,7 @@ chi_order = 4 calc_NN = true calc_3N = true hw = 20.0 +srg = false tbme_fmt = "snt" pottype="emn500n4lo" ### --- IMSRG --- diff --git a/test/runtests.jl b/test/runtests.jl index d6a33ffe..9ae99299 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,16 +14,16 @@ using Test nucs = ["He4"] ## HF-MBPT from snt/snt.bin - sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt.bin" + sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt.bin" HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt" + sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt" HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_emn500n4lo_2n3n_srg2.0hw20emax2.snt.bin" + sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From e71ff3d2791898f0cca0581d25eda789009022ee Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 16 Sep 2022 15:38:35 +0900 Subject: [PATCH 017/269] eff3nf fixed --- src/chiEFTint/dict_LECs.jl | 10 ++--- src/chiEFTint/eff3nf.jl | 71 ++++++++++++++++++++-------------- src/hartreefock.jl/main.jl | 2 +- src/hartreefock.jl/operator.jl | 6 +-- 4 files changed, 52 insertions(+), 37 deletions(-) diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index cbcf51c7..667be02a 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -217,11 +217,11 @@ function dict_emn500n4lo() dLECs["cD"] = -0.2766 dLECs["cE"] = 0.8202 - dLECs["ct1_NNLO"] = -0.73 - dLECs["ct3_NNLO"] = -3.38 - dLECs["ct4_NNLO"] = 1.69 - dLECs["cD"] = 0.00 - dLECs["cE"] = 0.00 + #dLECs["ct1_NNLO"] = -0.73 + #dLECs["ct3_NNLO"] = -3.38 + #dLECs["ct4_NNLO"] = 1.69 + #dLECs["cD"] = 0.00 + #dLECs["cE"] = 0.00 ## N3LO GeV^-2 dLECs["d12"] = 6.18 diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index 9d9c7da0..a87710b7 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -20,29 +20,10 @@ struct util_2n3n wsyms::wsyms_j1_1or2 end -""" - prep_integrals_for2n3n(chiEFTobj) - -preparing integrals and Wigner symbols for density-dependent 3NFs: -- `Fis::Fis_2n3n` vectors {F0s,F1s,F2s,F3s}, Eqs.(A13)-(A16) in [Kohno2013]. -- `QWs::` second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. -- `wsyms::` Wingner symbols with specific `j` used for both 2n and 2n3n. - -Reference: -[Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) -""" -function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) - n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) - F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) - QWs = prep_QWs(chiEFTobj,xr,ts,ws) - prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) - wsyms = prep_wsyms() - Fis = Fis_2n3n(F0s,F1s,F2s,F3s) - return util_2n3n(Fis,QWs,wsyms) +function XF(Anum) + return (1.0 + (0.35*pi/1.15)^2 * Anum^(-2/3) )^(-1/3) end - function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) - if !chiEFTobj.calc_3N; return nothing;end kF = chiEFTobj.kF n_mesh = chiEFTobj.n_mesh mpi = sum(mpis)/3.0 / hc; mpi2 = mpi^2; mpi4=mpi2^2 @@ -68,7 +49,31 @@ function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) return nothing end -function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) +""" + prep_integrals_for2n3n(chiEFTobj) + +preparing integrals and Wigner symbols for density-dependent 3NFs: +- `Fis::Fis_2n3n` vectors {F0s,F1s,F2s,F3s}, Eqs.(A13)-(A16) in [Kohno2013]. +- `QWs::` second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. +- `wsyms::` Wingner symbols with specific `j` used for both 2n and 2n3n. + +Reference: +[Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) +""" +function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) + calc_3N = chiEFTobj.calc_3N + n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) + F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) + QWs = prep_QWs(chiEFTobj,xr,ts,ws) + if calc_3N + prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) + end + wsyms = prep_wsyms() + Fis = Fis_2n3n(F0s,F1s,F2s,F3s) + return util_2n3n(Fis,QWs,wsyms) +end + +function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) if !chiEFTobj.params.calc_3N; return nothing; end if it > 1; for i in eachindex(chiEFTobj.pw_channels); chiEFTobj.V12mom_2n3n[i] .= 0.0; end;end dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr @@ -79,8 +84,10 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) n_mesh = chiEFTobj.params.n_mesh LamChi = 700.0/hc rho = ifelse(pnm,2.0,4.0) * kF^3 / (6.0 * pi^2) + nreg = 3 mpi = sum(mpis)/3.0/hc; mpi2 = mpi^2 bbf = 2.0/3.0 / (4.0 * pi^2) + r_c1 = dLECs["ct1_NNLO"] *1.e-3 *gA^2 * mpi2 / ((Fpi/hc)^4) *hc^2 r_c3 = dLECs["ct3_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 r_c4 = dLECs["ct4_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 @@ -92,6 +99,7 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) tllsj = [copy(tmp_llsj) for i =1:nthreads()] for pnrank =1:3 tdict = dict_pwch[pnrank] + #MN = Ms[pnrank]#;dwn = 1.0/MN;sq_dwn=dwn^2 itt = itts[pnrank] @views tllsj[1:nthreads()][1] .= itt @inbounds for J=0:jmax @@ -101,8 +109,11 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) @inbounds for j = 1:n_mesh y = xr[j] fac3n = bbf *freg(x,y,nreg) - single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho,r_c1,r_c3,r_c4,r_cD,r_cE, - util_2n3n,lsj,tllsj[threadid()],tdict,V12mom,i,j,to) + ## eff3nf + single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho, + r_c1,r_c3,r_c4,r_cD,r_cE, + util_2n3n,lsj,tllsj[threadid()], + tdict,V12mom,i,j,to) end end end @@ -110,14 +121,17 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false,nreg = 3) return nothing end -function V_E(chiEFTobj,xr,cE,V12mom,dict_pwch,to;nreg = 3) +function V_E(chiEFTobj,xr,cE,V12mom,dict_pwch,to) + nreg = 3 pfunc = f1 for pnrank = 1:3 l=0;lp=0;S=0;J=0 ##1S0 - calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE,l,lp,S,J,pfunc,nreg,to;is_3nf=true) + calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE, + l,lp,S,J,pfunc,nreg,to;is_3nf=true) l=0;lp=0;S=1;J=1 ##3S1 if pnrank%2==1;continue;end - calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE,l,lp,S,J,pfunc,nreg,to;is_3nf=true) + calc_Vmom!(chiEFTobj,pnrank,V12mom,dict_pwch[pnrank],xr,cE,cE, + l,lp,S,J,pfunc,nreg,to;is_3nf=true) end return nothing end @@ -269,7 +283,8 @@ function single_3NF_pe(J,pnrank,x,y,mpi2,fac3n,rho, ## Central term if ell == ellp ## V_D: central Eq.(B18) - allsum += fac3n * cD * Vc_cD(ell,XYT,rho,mpi2,ttit,ttis,F0X,F0Y,QL0) + tmp = Vc_cD(ell,XYT,rho,mpi2,ttit,ttis,F0X,F0Y,QL0) + allsum += tmp * fac3n * cD ## V_c1: central Eq.(B6) tmp = Vc_c1(ell,x_fm2,y_fm2,XYT,rho,mpi2,ttit,ttis, F0X,F0Y,F1X,F1Y,QL0,QWL0_lp1,QWL0_lm1, diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 6b6d1b6b..ae1748ab 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -78,7 +78,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show else if "Rp2" in Operators Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) + @timeit to "Rp2" eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) end end Aold = A diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index bbba99dd..9c213769 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -742,9 +742,9 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n norms = zeros(Float64,4) Omega = IMSRGobj.Omega tOmega = deepcopy(Omega); aOp!(tOmega,0.0) - tmpOp = deepcopy(Op_Rp2); aOp!(tmpOp,0.0) - tmpOp2 = deepcopy(Op_Rp2); aOp!(tmpOp2,0.0) - Nested = deepcopy(Op_Rp2); aOp!(Nested,0.0) + tmpOp = deepcopy(Op_Rp2);aOp!(tmpOp,0.0) + tmpOp2 = deepcopy(Op_Rp2);aOp!(tmpOp2,0.0) + Nested = deepcopy(Op_Rp2);aOp!(Nested,0.0) nwritten = IMSRGobj.n_written_omega[1] for i = 1:nwritten read_omega_bin!(binfo,i,tOmega) From 3cac257757cc65068e697da0cd7d9f04fae31bb4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:20:25 +0900 Subject: [PATCH 018/269] test added --- .github/workflows/CI.yml | 11 +++++++- src/chiEFTint/pionexchange.jl | 46 ++++++++++++++++++---------------- src/hartreefock.jl/main.jl | 6 +++-- src/hartreefock.jl/operator.jl | 21 +++++++++------- 4 files changed, 51 insertions(+), 33 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3f295bd7..00df75f8 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -33,7 +33,16 @@ jobs: arch: ${{ matrix.arch }} - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 + - uses: julia-actions/julia-runtest@v1 + test: + name: mpitest Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ubuntu-latest + strategy: + matrix: + mpi: [ 'mpich', 'openmpi' ] + name: ${{ matrix.mpi }} example + steps: + - run: mpiexec -n 4 mpirun_test.jl docs: name: Documentation runs-on: ubuntu-latest diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index db3b88cb..0e2e90fe 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -2,6 +2,8 @@ OPEP(chiEFTobj,to;pigamma=true,debugmode=false) calc. One-pion exchange potential in the momentum-space + +Reference: R. Machleidt, Phys. Rev. C 63 024001 (2001). """ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) ts = chiEFTobj.ts; ws = chiEFTobj.ws; xr = chiEFTobj.xr; V12mom = chiEFTobj.V12mom @@ -64,10 +66,6 @@ function fac_pig(beta,c5=0.0) return - (1.0-beta)^2 / (2*beta^2) * log(1+beta) +(1.0+beta)/(2*beta) -2.0*c5 end -""" - -Reference: R. Machleidt, Phys. Rev. C 63 024001 (2001). -""" function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamma=false;additive=false) x2 = x^2; y2 = y^2 z = (mpi2+x2+y2) / (2.0*x*y) @@ -107,27 +105,35 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamm d2j1 = 1.0/(2*J+1) if nterm == 1 phase = ifelse(pnrank==2,-1.0,1.0) - tVs[1] = ifelse(additive,tVs[1]+v1 *phase,v1 *phase) - tVs[2] = ifelse(additive,tVs[2]+v2 *phase,v2 *phase) - tVs[3] = ifelse(additive,tVs[3]+d2j1 * ((J+1)* v3 + J*v4-v56)*phase,d2j1 * ((J+1)* v3 + J*v4-v56)*phase) - tVs[4] = ifelse(additive,tVs[4]+d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase,d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase) - tVs[5] = ifelse(additive,tVs[5]-d2j1 * (v34-(J+1)*v5+J*v6)*phase,-d2j1 * (v34-(J+1)*v5+J*v6)*phase) - tVs[6] = ifelse(additive,tVs[6]-d2j1 * (v34+J*v5-(J+1)*v6)*phase,-d2j1 * (v34+J*v5-(J+1)*v6)*phase) + tVs[1] = additive_sum(additive,tVs[1],v1 *phase) + tVs[2] = additive_sum(additive,tVs[2],v2 *phase) + tVs[3] = additive_sum(additive,tVs[3],d2j1 * ((J+1)* v3 + J*v4-v56)*phase) + tVs[4] = additive_sum(additive,tVs[4],d2j1 * ( J*v3 + (J+1)*v4 +v56) *phase) + tVs[5] = additive_sum(additive,tVs[5],-d2j1 * (v34-(J+1)*v5+J*v6)*phase) + tVs[6] = additive_sum(additive,tVs[6],-d2j1 * (v34+J*v5-(J+1)*v6)*phase) else is = J%2 + 1 it = is%2 +1 ttis = ifelse(is==2,-2.0,2.0) ttit = ifelse(it==2,-2.0,2.0) - tVs[1] = ifelse(additive,tVs[1]+ttis * v1,ttis * v1) - tVs[2] = ifelse(additive,tVs[2]+ttit * v2,ttit * v2) - tVs[3] = ifelse(additive,tVs[3]+d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56)),d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56))) - tVs[4] = ifelse(additive,tVs[4]+d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56)),d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56))) - tVs[5] = ifelse(additive,tVs[5]-d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6)),-d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6))) - tVs[6] = ifelse(additive,tVs[6]-d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6)),-d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6))) + tVs[1] = additive_sum(additive,tVs[1],ttis * v1) + tVs[2] = additive_sum(additive,tVs[2],ttit * v2) + tVs[3] = additive_sum(additive,tVs[3],d2j1 * ((J+1)* (ttis*v3) + J*(ttis*v4)-(ttis*v56))) + tVs[4] = additive_sum(additive,tVs[4],d2j1 * ( J*(v3*ttis) + (J+1)*(ttis*v4) +(ttis*v56))) + tVs[5] = additive_sum(additive,tVs[5],-d2j1 * ((ttis*v34)-(J+1)*(ttis*v5)+J*(ttis*v6))) + tVs[6] = additive_sum(additive,tVs[6],-d2j1 * ((ttis*v34)+J*(ttis*v5)-(J+1)*(ttis*v6))) end return nothing end +function additive_sum(TF::Bool,retv,inv) + if TF + return retv + inv + else + return inv + end +end + ### function-forms for partial waves f1(x,y,c,cdum) = c fx(x,y,c,cdum) = c * x @@ -800,8 +806,7 @@ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, for ch =1:9 gi = gis[ch] - tid = threadid() - target = tmpsum[tid] + target = tmpsum[threadid()] axpy!(1.0,target[ch],gi) target[ch] .= 0.0 end @@ -849,7 +854,7 @@ function n4lo_tpe_integral!(LoopObjects,q2,int_w,tpj,target) sumWt += fac1_3l * fac_ImVT * ws[ith] * ImWt3 / (mu^3 * (mu^2 + q2)) sumVs += fac1_3l * fac_ImVT * ws[ith] * ImVs3 / (mu^3 * (mu^2 + q2)) sumWs += fac1_3l * fac_ImVT * ws[ith] * ImWs3 / (mu^3 * (mu^2 + q2)) - sumWc += fac1_3l * fac_ImV * ws[ith] * ImWc3 / (mu^5 *(mu^2 + q2)) + sumWc += fac1_3l * fac_ImV * ws[ith] * ImWc3 / (mu^5 * (mu^2 + q2)) end axpy!(sumVt*int_w,tpj,target[1]) axpy!(sumWt*int_w,tpj,target[2]) @@ -890,7 +895,7 @@ function calc_IJ_V(J,pnrank,gi,opf,fc,f_idx,tVs,lsj,tllsj,tdict,V12mom,V_i,V_j,t V0 += opf[6] * IJ4 V1 += opf[1] * IJ4 + opf[9] * IJ5 V12 += opf[1] * IJ10 - V34 += opf[9] * IJ1 +opf[1] * IJ11 + V34 += opf[9] * IJ1 + opf[1] * IJ11 e1 = opf[6] * IJ12 V55 += e1 V66 += e1 @@ -930,7 +935,6 @@ function transV_into_lsj(J,pnrank,Vs,v1,v2,v3,v4,v5,v6;isodep=false) return nothing end - struct n3lo_2loopObj nmu::Int64 mudomain::Vector{Float64} diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index ae1748ab..b5e8f1fd 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -77,8 +77,10 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to) else if "Rp2" in Operators - Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - @timeit to "Rp2" eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) + @timeit to "Rp2" begin + Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) + end end end Aold = A diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 9c213769..d57695c1 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -158,7 +158,7 @@ function Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,d9j,HOBs,to;non0_cm=true,n twobody = Op_Rp2.twobody frirj = - 4/(A*Z) nch = length(Chan2b) - @threads for ch = 1:nch + @timeit to "RCM 2body" @threads for ch in eachindex(Chan2b) tmp = Chan2b[ch] Tz = tmp.Tz; J=tmp.J;kets = tmp.kets factor_rirj = ifelse(Tz==0, 0.5, 1.0) @@ -576,15 +576,18 @@ function calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) nd = od.n; ld = od.l; jd = od.j; tzd = od.tz fab = 2*na + la + 2*nb + lb fcd = 2*nc + lc + 2*nd + ld - for Lab = abs(la-lb):la+lb - for Sab = 0:1 + + for Sab = 0:1 + Scd = Sab + tdict9j_ab = dict9j[Sab+1][div(ja,2)+1][la+1][div(jb,2)+1][lb+1] + tdict9j_cd = dict9j[Scd+1][div(jc,2)+1][lc+1][div(jd,2)+1][ld+1] + for Lab = abs(la-lb):la+lb if !tri_check(Lab,Sab,J);continue;end - tdict9j = dict9j[Sab+1] - njab = tdict9j[div(ja,2)+1][la+1][div(jb,2)+1][lb+1][Lab+1] + njab = tdict9j_ab[Lab+1] njab *= sqrt( (2*Lab+1) *(2*Sab+1) * (ja+1) * (jb+1)) if njab == 0.0; continue;end - Scd = Sab; Lcd = Lab - njcd = tdict9j[div(jc,2)+1][lc+1][div(jd,2)+1][ld+1][Lab+1] + Lcd = Lab + njcd = tdict9j_cd[Lcd+1] njcd *= sqrt( (2*Lcd+1) *(2*Scd+1) * (jc+1) * (jd+1) ) if njcd == 0.0; continue; end for N_ab = 0:div(fab,2) @@ -673,10 +676,10 @@ where ``\\langle r^2_p \\rangle = 0.769 \\mathrm{fm}^2``, ``\\langle r^2_n \\ran `` \\frac{3}{4m^2_p c^4} =0.033\\mathrm{fm}^2`` is the so-called Darwin-Foldy term, and the last term is Spin-Orbit correction term. """ function Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=true) - Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dict_9j_2n,HOBs,to) + @timeit to "RCM" Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dict_9j_2n,HOBs,to) Calculate_intR2p(binfo,Chan1b,HFobj,Op_Rp2) Calculate_SOterm(binfo,Chan1b,HFobj,Op_Rp2) - Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=hfmbptlevel) + @timeit to "expec" Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=hfmbptlevel) return Rp,Rp_PT end From a773132c407c626fd60e23f727614a688fac52de Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:22:56 +0900 Subject: [PATCH 019/269] test added --- .github/workflows/CI.yml | 8 -------- 1 file changed, 8 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 00df75f8..eecc70e2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -34,14 +34,6 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 - test: - name: mpitest Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - runs-on: ubuntu-latest - strategy: - matrix: - mpi: [ 'mpich', 'openmpi' ] - name: ${{ matrix.mpi }} example - steps: - run: mpiexec -n 4 mpirun_test.jl docs: name: Documentation From 4d04b93b9ddbd078030d5b7178aa1632cd4e3a7b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:24:09 +0900 Subject: [PATCH 020/269] test added --- test/mpirun_test.jl | 8 ++++++++ 1 file changed, 8 insertions(+) create mode 100644 test/mpirun_test.jl diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl new file mode 100644 index 00000000..a5f6553e --- /dev/null +++ b/test/mpirun_test.jl @@ -0,0 +1,8 @@ +using NuclearToolkit +using Test + +@testset "NuclearToolkit.jl" begin + @testset "mpirun" begin + @test make_chiEFTint(;nucs=["He4"],itnum=10,optimizer="MCMC",MPIcomm=true) + end +end From fd23fde9ed83347dc0c50ed78fd4dee350472f44 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:37:11 +0900 Subject: [PATCH 021/269] test added --- .github/workflows/CI.yml | 30 ++++++++++++++++++++---------- 1 file changed, 20 insertions(+), 10 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index eecc70e2..fe3f1a85 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -18,23 +18,33 @@ jobs: strategy: fail-fast: false matrix: - version: - - '1.7' - - 'nightly' - os: - - ubuntu-latest - arch: - - x64 + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: '1,7', os: ubuntu-latest, payload: mpi} + - {version: nigthly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: version: ${{ matrix.version }} - arch: ${{ matrix.arch }} + arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 - - run: mpiexec -n 4 mpirun_test.jl + - name: Execute serial tests + uses: julia-actions/julia-runtest@v1 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + - name: Execute MPI-parallel tests + run: | + julia --project -e ' + using Pkg; Pkg.build(); Pkg.precompile() + Pkg.add("MPI"); using MPI; MPI.install_mpiexecjl() + Pkg.test(; test_args=["quick"]) + ' + $HOME/.julia/bin/mpiexecjl -np 4 julia ' + if: ${{ matrix.payload == 'mpi' }} + continue-on-error: ${{ matrix.version == 'nightly' }} docs: name: Documentation runs-on: ubuntu-latest From 1d2badee348b369dd2ff544775727f83e543e5e3 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:47:23 +0900 Subject: [PATCH 022/269] test added --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index fe3f1a85..f35c09e5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -22,7 +22,7 @@ jobs: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - {version: '1,7', os: ubuntu-latest, payload: mpi} - - {version: nigthly, os: ubuntu-latest, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From af0d3051bbe82ebb0bc0e7ff86079fcbbfc79640 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 13:50:28 +0900 Subject: [PATCH 023/269] test added --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f35c09e5..0abf049a 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1,7', os: ubuntu-latest, payload: mpi} + - {version: '1.7', os: ubuntu-latest, payload: mpi} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From 6c497e8cbc287fab9fb9c9d939029d76ef09fd8f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 14:05:19 +0900 Subject: [PATCH 024/269] mpitest fixed --- test/optional_parameters.jl | 6 +++--- test/optional_parameters_snt.jl | 6 +++--- test/runtests.jl | 6 +++--- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index 47bb1aee..abd4ba5a 100644 --- a/test/optional_parameters.jl +++ b/test/optional_parameters.jl @@ -1,13 +1,13 @@ ###--- ChiralEFT --- -n_mesh = 50 +n_mesh = 10 emax = 2 -chi_order = 4 +chi_order = 3 calc_NN = true calc_3N = true hw = 20.0 srg = false tbme_fmt = "snt.bin" -pottype="emn500n4lo" +pottype="em500n3lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/optional_parameters_snt.jl b/test/optional_parameters_snt.jl index 6d22a643..c3c29550 100644 --- a/test/optional_parameters_snt.jl +++ b/test/optional_parameters_snt.jl @@ -1,13 +1,13 @@ ###--- ChiralEFT --- -n_mesh = 50 +n_mesh = 10 emax = 2 -chi_order = 4 +chi_order = 3 calc_NN = true calc_3N = true hw = 20.0 srg = false tbme_fmt = "snt" -pottype="emn500n4lo" +pottype="em500n3lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/runtests.jl b/test/runtests.jl index 9ae99299..2a697245 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,16 +14,16 @@ using Test nucs = ["He4"] ## HF-MBPT from snt/snt.bin - sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt.bin" + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt" + sntf = "tbme_em500n3lo_barehw20emax2.snt" HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_emn500n4lo_2n3n_barehw20emax2.snt.bin" + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From 84d0d0769d816f212b920ea4399bdea873898f9f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 14:17:23 +0900 Subject: [PATCH 025/269] test fixed --- test/runtests.jl | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index 2a697245..b607a7f6 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,16 +14,16 @@ using Test nucs = ["He4"] ## HF-MBPT from snt/snt.bin - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt.bin" HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_em500n3lo_barehw20emax2.snt" + sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt" HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 ## IMSRG - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt.bin" @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) ## shell model calculation From 0fefef033e168b43eb9c12f05fa0ac9affffd583 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:06:02 +0900 Subject: [PATCH 026/269] mpitest fixed --- .github/workflows/CI.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 0abf049a..9791e08d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -40,9 +40,9 @@ jobs: julia --project -e ' using Pkg; Pkg.build(); Pkg.precompile() Pkg.add("MPI"); using MPI; MPI.install_mpiexecjl() - Pkg.test(; test_args=["quick"]) + Pkg.test() ' - $HOME/.julia/bin/mpiexecjl -np 4 julia ' + $HOME/.julia/bin/mpiexecjl -np 4 julia --check-bounds=yes --depwarn=yes --project --color=yes if: ${{ matrix.payload == 'mpi' }} continue-on-error: ${{ matrix.version == 'nightly' }} docs: From e89bdaccef1c1b7a6be65ca4fd63127aabebde89 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:17:02 +0900 Subject: [PATCH 027/269] try mpitest --- .github/workflows/CI.yml | 23 +---------------------- 1 file changed, 1 insertion(+), 22 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 9791e08d..ff6a7f75 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,10 +19,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - {version: '1.7', os: ubuntu-latest, payload: mpi} - - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 @@ -45,22 +42,4 @@ jobs: $HOME/.julia/bin/mpiexecjl -np 4 julia --check-bounds=yes --depwarn=yes --project --color=yes if: ${{ matrix.payload == 'mpi' }} continue-on-error: ${{ matrix.version == 'nightly' }} - docs: - name: Documentation - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: '1' - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-docdeploy@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - - run: | - julia --project=docs -e ' - using Documenter: DocMeta, doctest - using NuclearToolkit - DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - doctest(NuclearToolkit)' + From e7a4ad87cfc83a2170ea4db1c7f9d879aa61fbe9 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:27:14 +0900 Subject: [PATCH 028/269] try mpitest --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ff6a7f75..332c6dfc 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,7 +19,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} + - {version: 'latest', os: ubuntu-latest, payload: mpi} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 7cbac85887ff6a173da76234794e86f19baa2783 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:29:18 +0900 Subject: [PATCH 029/269] try mpitest --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 332c6dfc..ca3fac00 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,7 +19,7 @@ jobs: fail-fast: false matrix: include: - - {version: 'latest', os: ubuntu-latest, payload: mpi} + - {version: 'nightly', os: ubuntu-latest, payload: mpi} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From a4629c672766cd4366df266841061264bd752970 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:40:06 +0900 Subject: [PATCH 030/269] try mpitest --- .github/workflows/CI.yml | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ca3fac00..8e15f8c5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -33,13 +33,7 @@ jobs: if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} - name: Execute MPI-parallel tests - run: | - julia --project -e ' - using Pkg; Pkg.build(); Pkg.precompile() - Pkg.add("MPI"); using MPI; MPI.install_mpiexecjl() - Pkg.test() - ' - $HOME/.julia/bin/mpiexecjl -np 4 julia --check-bounds=yes --depwarn=yes --project --color=yes + run: mpirun -np 4 julia mpirun_test.jl if: ${{ matrix.payload == 'mpi' }} continue-on-error: ${{ matrix.version == 'nightly' }} From c5a541b32a3c2bd8204e0744539702becaef635a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:46:29 +0900 Subject: [PATCH 031/269] try mpitest --- .github/workflows/CI.yml | 20 ++++++++++++++++---- 1 file changed, 16 insertions(+), 4 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 8e15f8c5..4e73c11a 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -32,8 +32,20 @@ jobs: uses: julia-actions/julia-runtest@v1 if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} - - name: Execute MPI-parallel tests - run: mpirun -np 4 julia mpirun_test.jl - if: ${{ matrix.payload == 'mpi' }} - continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + matrix: + mpi: [ 'mpich', 'openmpi' ] + name: ${{ matrix.mpi }} example + steps: + - name: Checkout + uses: actions/checkout@v3 + - name: Setup MPI + uses: mpi4py/setup-mpi@v1 + with: + mpi: ${{ matrix.mpi }} + - run: mpiexec -n 4 julia ./mpirun_test.jl + if: ${{ matrix.payload == 'mpi' }} + continue-on-error: ${{ matrix.version == 'nightly' }} From 5357cb67da70f0b49311e62cc9985b7dfdac400d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:47:32 +0900 Subject: [PATCH 032/269] try mpitest --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4e73c11a..5b7d5187 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -37,7 +37,7 @@ jobs: strategy: matrix: mpi: [ 'mpich', 'openmpi' ] - name: ${{ matrix.mpi }} example + name: MPI example steps: - name: Checkout uses: actions/checkout@v3 From 4837693a8075bba3e946062dbf58868d451c4e8e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:48:12 +0900 Subject: [PATCH 033/269] try mpitest --- .github/workflows/CI.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 5b7d5187..8b083e47 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -37,7 +37,6 @@ jobs: strategy: matrix: mpi: [ 'mpich', 'openmpi' ] - name: MPI example steps: - name: Checkout uses: actions/checkout@v3 From e45514f3359bdbd19e02e6c9ac3761b88d663c21 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:50:28 +0900 Subject: [PATCH 034/269] try mpitest --- .github/workflows/CI.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 8b083e47..f76e6b61 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -35,6 +35,7 @@ jobs: build: runs-on: ubuntu-latest strategy: + fail-fast: false matrix: mpi: [ 'mpich', 'openmpi' ] steps: From d557adb058c7741585f2891be6787ab4fd4ed49a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:51:41 +0900 Subject: [PATCH 035/269] try mpitest --- .github/workflows/CI.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f76e6b61..1b229288 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -38,6 +38,7 @@ jobs: fail-fast: false matrix: mpi: [ 'mpich', 'openmpi' ] + name: mpi test steps: - name: Checkout uses: actions/checkout@v3 @@ -46,6 +47,4 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia ./mpirun_test.jl - if: ${{ matrix.payload == 'mpi' }} - continue-on-error: ${{ matrix.version == 'nightly' }} From 72cca5cd7081ac64e895a2f82f4ef294bd52fbc4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:53:17 +0900 Subject: [PATCH 036/269] try mpitest --- .github/workflows/CI.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 1b229288..40f7970b 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -37,7 +37,7 @@ jobs: strategy: fail-fast: false matrix: - mpi: [ 'mpich', 'openmpi' ] + mpi: [ 'openmpi' ] name: mpi test steps: - name: Checkout @@ -46,5 +46,5 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia ./mpirun_test.jl + - run: mpiexec -n 4 julia ./test/mpirun_test.jl From a7a54885ae4e66da64dba3852991641370bbd79f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:55:09 +0900 Subject: [PATCH 037/269] try mpitest --- .github/workflows/CI.yml | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 40f7970b..4086100d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -40,8 +40,13 @@ jobs: mpi: [ 'openmpi' ] name: mpi test steps: - - name: Checkout - uses: actions/checkout@v3 + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 - name: Setup MPI uses: mpi4py/setup-mpi@v1 with: From 413f70ecbdd00d9b38c3223fbac23c359a3a274c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 15:56:38 +0900 Subject: [PATCH 038/269] try mpitest --- .github/workflows/CI.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4086100d..e4d0fe88 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -37,6 +37,8 @@ jobs: strategy: fail-fast: false matrix: + include: + - {version: 'nightly', os: ubuntu-latest, payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: From 0cdd9c528ec61beb39b64b3cd5b4b3621c8ad92a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 16:05:37 +0900 Subject: [PATCH 039/269] try mpitest --- .github/workflows/CI.yml | 2 +- test/mpirun_test.jl | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e4d0fe88..a4d106d4 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -38,7 +38,7 @@ jobs: fail-fast: false matrix: include: - - {version: 'nightly', os: ubuntu-latest, payload: mpi} + - {version: '1.7', os: ubuntu-latest, payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index a5f6553e..53f417d2 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,3 +1,4 @@ +import Pkg; Pkg.add("NuclearToolkit") using NuclearToolkit using Test From 3aba1352f4060415dbfef12e7f6d439d513bf3a7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 16:14:56 +0900 Subject: [PATCH 040/269] try mpitest --- .github/workflows/CI.yml | 59 ++++++++++++++++++++++++++-------------- 1 file changed, 39 insertions(+), 20 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a4d106d4..6ac29eda 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,7 +19,9 @@ jobs: fail-fast: false matrix: include: - - {version: 'nightly', os: ubuntu-latest, payload: mpi} + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 @@ -28,30 +30,47 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - name: Execute serial tests - uses: julia-actions/julia-runtest@v1 + - uses: julia-actions/julia-runtest@v1 if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} - build: + # build: + # runs-on: ubuntu-latest + # strategy: + # fail-fast: false + # matrix: + # include: + # - {version: '1.7', os: ubuntu-latest, payload: mpi} + # mpi: [ 'openmpi' ] + # name: mpi test + # steps: + # - uses: actions/checkout@v2 + # - uses: julia-actions/setup-julia@v1 + # with: + # version: ${{ matrix.version }} + # arch: x64 + # - uses: julia-actions/cache@v1 + # - uses: julia-actions/julia-buildpkg@v1 + # - name: Setup MPI + # uses: mpi4py/setup-mpi@v1 + # with: + # mpi: ${{ matrix.mpi }} + # - run: mpiexec -n 4 julia ./test/mpirun_test.jl + docs: + name: Documentation runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - mpi: [ 'openmpi' ] - name: mpi test steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 + version: '1.7' - uses: julia-actions/julia-buildpkg@v1 - - name: Setup MPI - uses: mpi4py/setup-mpi@v1 - with: - mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia ./test/mpirun_test.jl - + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' From 44183aa7ab3601b12ee8d2f2c422dffb76daa8e2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 16:19:23 +0900 Subject: [PATCH 041/269] v0.1.4 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index d1ac0d60..b5f8bf2b 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.1.3" +version = "0.1.4" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From 60fb212039bf15b4147ac22c96127d0a9e6bc469 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 16:38:12 +0900 Subject: [PATCH 042/269] try mpitest --- .github/workflows/CI.yml | 88 ++++++++++++++++++++-------------------- 1 file changed, 44 insertions(+), 44 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 6ac29eda..d7320abc 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -12,36 +12,16 @@ concurrency: group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} jobs: - test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 - if: ${{ matrix.payload == 'serial' }} - continue-on-error: ${{ matrix.version == 'nightly' }} - # build: - # runs-on: ubuntu-latest + # test: + # name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + # runs-on: ${{ matrix.os }} # strategy: # fail-fast: false # matrix: # include: - # - {version: '1.7', os: ubuntu-latest, payload: mpi} - # mpi: [ 'openmpi' ] - # name: mpi test + # - {version: '1.7', os: ubuntu-latest, payload: serial} + # - {version: '1.7', os: macOS-latest, payload: serial} + # - {version: nightly, os: ubuntu-latest, payload: serial} # steps: # - uses: actions/checkout@v2 # - uses: julia-actions/setup-julia@v1 @@ -50,27 +30,47 @@ jobs: # arch: x64 # - uses: julia-actions/cache@v1 # - uses: julia-actions/julia-buildpkg@v1 - # - name: Setup MPI - # uses: mpi4py/setup-mpi@v1 - # with: - # mpi: ${{ matrix.mpi }} - # - run: mpiexec -n 4 julia ./test/mpirun_test.jl - docs: - name: Documentation + # - uses: julia-actions/julia-runtest@v1 + # if: ${{ matrix.payload == 'serial' }} + # continue-on-error: ${{ matrix.version == 'nightly' }} + build: runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1.7' + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-docdeploy@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - - run: | - julia --project=docs -e ' - using Documenter: DocMeta, doctest - using NuclearToolkit - DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - doctest(NuclearToolkit)' + - name: Setup MPI + uses: mpi4py/setup-mpi@v1 + with: + mpi: ${{ matrix.mpi }} + - run: mpiexec -n 4 julia ./test/mpirun_test.jl + # docs: + # name: Documentation + # runs-on: ubuntu-latest + # steps: + # - uses: actions/checkout@v2 + # - uses: julia-actions/setup-julia@v1 + # with: + # version: '1.7' + # - uses: julia-actions/julia-buildpkg@v1 + # - uses: julia-actions/julia-docdeploy@v1 + # env: + # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + # DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + # - run: | + # julia --project=docs -e ' + # using Documenter: DocMeta, doctest + # using NuclearToolkit + # DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + # doctest(NuclearToolkit)' From 304da9d22a592f9af8215d11acc8a89ef1ec61a1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 17 Sep 2022 17:17:06 +0900 Subject: [PATCH 043/269] test fix --- .github/workflows/CI.yml | 80 ++++++++++++++++++++-------------------- 1 file changed, 40 insertions(+), 40 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d7320abc..352e9696 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -12,27 +12,27 @@ concurrency: group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} jobs: - # test: - # name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - # runs-on: ${{ matrix.os }} - # strategy: - # fail-fast: false - # matrix: - # include: - # - {version: '1.7', os: ubuntu-latest, payload: serial} - # - {version: '1.7', os: macOS-latest, payload: serial} - # - {version: nightly, os: ubuntu-latest, payload: serial} - # steps: - # - uses: actions/checkout@v2 - # - uses: julia-actions/setup-julia@v1 - # with: - # version: ${{ matrix.version }} - # arch: x64 - # - uses: julia-actions/cache@v1 - # - uses: julia-actions/julia-buildpkg@v1 - # - uses: julia-actions/julia-runtest@v1 - # if: ${{ matrix.payload == 'serial' }} - # continue-on-error: ${{ matrix.version == 'nightly' }} + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} build: runs-on: ubuntu-latest strategy: @@ -55,22 +55,22 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia ./test/mpirun_test.jl - # docs: - # name: Documentation - # runs-on: ubuntu-latest - # steps: - # - uses: actions/checkout@v2 - # - uses: julia-actions/setup-julia@v1 - # with: - # version: '1.7' - # - uses: julia-actions/julia-buildpkg@v1 - # - uses: julia-actions/julia-docdeploy@v1 - # env: - # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - # DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - # - run: | - # julia --project=docs -e ' - # using Documenter: DocMeta, doctest - # using NuclearToolkit - # DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - # doctest(NuclearToolkit)' + docs: + name: Documentation + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1.7' + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' From 9201da3e4b983a194d2886067f66ceba1b443a93 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 19 Sep 2022 08:52:05 +0900 Subject: [PATCH 044/269] add deuteron func --- src/chiEFTint/angmom_algebra.jl | 1 - src/chiEFTint/main_chiEFTint.jl | 121 ++++++++++++++++---------------- src/chiEFTint/misc_plt_io.jl | 4 +- 3 files changed, 63 insertions(+), 63 deletions(-) diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 924df25c..0451ca35 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -769,7 +769,6 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end @timeit to "prep9jHOB" @threads for L = 0:e2max - #@timeit to "prep9jHOB" for L = 0:e2max targetdict = dict9j_HOB[L+1] tkey9j = arr9j[threadid()] for N=0:e2max-L diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 1983e082..c94432ff 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -23,6 +23,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) + @timeit to "deutron" Calc_Deuteron(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) if do2n3ncalib #calibrate 2n3n LECs by HFMBPT @@ -435,8 +436,7 @@ function read_LECs(pottype) elseif pottype == "emn500n4lo" return dict_emn500n4lo() else - @error "unknown potype $pottype" - exit() + @error "unknown potype $pottype" end end @@ -475,8 +475,7 @@ function Rnl_all_ab(chiEFTobj,lmax_in,br,n_mesh,xr_fm) Rnl = zeros(Float64,Nnmax+1,lmax_in+1,n_mesh) for l=0:lmax_in for kidx=1:n_mesh - pb = br * xr_fm[kidx] - pb2 = pb^2 + pb = br * xr_fm[kidx]; pb2 = pb^2 fexp = exp(-0.5*pb2) fpow = pb^(l+1) for n=0:Nnmax @@ -492,65 +491,34 @@ end """ prepare_2b_pw_states(;io=stdout) -preparing two-body channels in terms of . +preparing two-body partical-wave channels, . For example, [pnrank,L,Lp,S,J] = [0, 0, 2, 1, 1] corresponds to proton-neutron 3S1-3D1 channel. """ function prepare_2b_pw_states(;io=stdout) - #iz,lz1,lz2,isz,jz pw_channels = Vector{Int64}[ ] dict_pwch = [Dict{Vector{Int64},Int64}() for pnrank=1:3] arr_pwch = [[[[ zeros(Int64,j+iss-abs(j-iss)+1) for ll1=abs(j-iss):j+iss ] for j=0:jmax ] for iss=0:1 ] for pnrank=1:3] num=0 - ## pp iz = -2 - itt = 1 - for iss=0:1 - for j=0:jmax - for ll1=abs(j-iss):j+iss - for ll2=abs(j-iss):j+iss - if (-1)^ll1 != (-1)^ll2;continue;end - if itt != Int( (1+(-1)^(ll1+iss))/2);continue;end - if (-1)^(ll1+iss+itt) != -1;continue;end - num=num+1 - push!(pw_channels,[-2,ll1,ll2,iss,j]) - dict_pwch[1][[-2,ll1,ll2,iss,j]] = num - arr_pwch[1][iss+1][j+1][ll1-abs(j-iss)+1][ll2-abs(j-iss)+1] = num - end - end - end - end - ## nn iz = 2 - pnrank=3 - for iss=0:1 - for j=0:jmax - for ll1=abs(j-iss):j+iss - for ll2=abs(j-iss):j+iss - if (-1)^ll1 != (-1)^ll2;continue;end - if itt != Int( (1+(-1)^(ll1+iss))/2);continue;end - if (-1)^(ll1+iss+itt) != -1;continue;end - num=num+1 - push!(pw_channels,[2,ll1,ll2,iss,j]) - dict_pwch[pnrank][[2,ll1,ll2,iss,j]] = num - arr_pwch[pnrank][iss+1][j+1][ll1-abs(j-iss)+1][ll2-abs(j-iss)+1] = num - end - end - end - end - ## pn iz = 0 - pnrank=2 - for iss=0:1 - for ktt=1:2 - if (iss==0 && ktt==1) || (iss==1 && ktt==2);itt=1;end - if (iss==0 && ktt==2) || (iss==1 && ktt==1);itt=0;end + for pnrank = [1,3,2] + itt = 1 + Tz = 2*pnrank -4 + for S=0:1 for j=0:jmax - for ll1=abs(j-iss):j+iss - for ll2=abs(j-iss):j+iss - if (-1)^ll1 != (-1)^ll2;continue;end - if itt != Int((1+(-1)^(ll1+iss))/2) ;continue;end - if (-1)^(ll1+iss+itt) != -1;continue;end - num=num+1 - push!(pw_channels,[0,ll1,ll2,iss,j]) - dict_pwch[pnrank][[0,ll1,ll2,iss,j]] = num - arr_pwch[pnrank][iss+1][j+1][ll1-abs(j-iss)+1][ll2-abs(j-iss)+1] = num + for ll1=abs(j-S):j+S + for ll2=abs(j-S):j+S + for ktt = 1:ifelse(pnrank==2,2,1) + if pnrank==2 + if (S==0 && ktt==1) || (S==1 && ktt==2);itt=1;end + if (S==0 && ktt==2) || (S==1 && ktt==1);itt=0;end + end + if (-1)^ll1 != (-1)^ll2;continue;end + if itt != Int((1+(-1)^(ll1+S))/2);continue;end + if (-1)^(ll1+S+itt) != -1;continue;end + num=num+1 + push!(pw_channels,[Tz,ll1,ll2,S,j]) + dict_pwch[pnrank][[Tz,ll1,ll2,S,j]] = num + arr_pwch[pnrank][S+1][j+1][ll1-abs(j-S)+1][ll2-abs(j-S)+1] = num + end end end end @@ -569,8 +537,7 @@ function calc_coulomb(chiEFTobj,xs,ws,Vcoulomb,pw_channels,num2bch,Rnl;meshp=100 r,w = Gauss_Legendre(0.0,rmax,meshp) ra1 = zeros(Float64,meshp);rb1 = zeros(Float64,meshp) ra2 = zeros(Float64,meshp);rb2 = zeros(Float64,meshp) - rnl1 = zeros(Float64,meshp) - rnl2 = zeros(Float64,meshp) + rnl1 = zeros(Float64,meshp);rnl2 = zeros(Float64,meshp) vcl = zeros(Float64,meshp) fmcoul(vcl,r) memo1=[0]; memo2=[0] @@ -605,7 +572,6 @@ function fmcoul(vcl,r) end function howf(num,brange,n,l,r,ra,rb,ret_rnl,meshp,memo) - #BR,N,L,R,RNL,NMESH kmax = l +1 gam = sqrt(pi) for k=1:kmax @@ -663,7 +629,6 @@ function howf(num,brange,n,l,r,ra,rb,ret_rnl,meshp,memo) return nothing end - function Vrel(chiEFTobj,to) V12mom = chiEFTobj.V12mom; pw_channels = chiEFTobj.pw_channels; Rnl = chiEFTobj.Rnl xr_fm = chiEFTobj.xr_fm; wr = chiEFTobj.wr; n_mesh = chiEFTobj.params.n_mesh @@ -705,11 +670,47 @@ function Vrel(chiEFTobj,to) t_vcoul = vcoul[n1+1,n2+1] Vab[n1+1,n2+1]= phase * vsum + t_vcoul end - end + end end return V12ab end +function Calc_Deuteron(chiEFTobj,to;io=stdout) + V12mom = chiEFTobj.V12mom; pw_channels = chiEFTobj.pw_channels + xr_fm = chiEFTobj.xr_fm; wr = chiEFTobj.wr; n_mesh = chiEFTobj.params.n_mesh + ndim = 2*n_mesh + H_d = zeros(Float64,ndim,ndim); V_d = zeros(Float64,ndim,ndim); T_d = zeros(Float64,ndim,ndim) + ofst_i = ofst_j = 0 + Rmass = Mp * Mn / (Mp+Mn) + for num in eachindex(V12mom) + iz,l1,l2,isz,jz = pw_channels[num] + if iz != 0 || isz !=1 || jz != 1; continue;end + if l1 == l2 == 0 + ofst_i = ofst_j = 0 + elseif l1 == l2 == 2 + ofst_i = ofst_j = n_mesh + elseif l1 == 0 && l2 == 2 + ofst_i = 0 ; ofst_j = n_mesh + else + continue + end + Vtmp = V12mom[num] + for i = 1:n_mesh + for j = 1:n_mesh + idx_i = i + ofst_i + idx_j = j + ofst_j + v = Vtmp[i,j] * xr_fm[i]*xr_fm[j] * sqrt(wr[i]*wr[j]) + V_d[idx_i,idx_j] = V_d[idx_j,idx_i] = v + end + T_d[i,i] = T_d[i+n_mesh,i+n_mesh] = (xr_fm[i]*hc)^2 / (2*Rmass) + end + end + H_d .= V_d + H_d .+= T_d + evals,evecs = eigen(H_d) + println(io,"Deuteron energy:",@sprintf("%10.5f",minimum(evals))," MeV") + return nothing +end """ hw_formula(A,fnum) diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index ae01fb66..8becbe97 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -7,8 +7,8 @@ hat(a) = sqrt(2.0*a+1.0) const jmax = 6 const lmax = jmax +1 const lcmax = jmax + 1 -const Mp = 938.272 -const Mn = 939.5653 +const Mp = 938.272088 +const Mn = 939.565420 const Mm = (Mp+Mn)/2 const Ms = [Mp,Mm,Mn] const Lambchi = 500 # cutoff Lambda From 6b3ee3d75bff29a54a11d2001c56b1e0dd5a2f1b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 20 Sep 2022 11:25:07 +0900 Subject: [PATCH 045/269] fixed potential bug around HOBs using multi-threading --- src/IMSRG.jl/commutator.jl | 4 +- src/IMSRG.jl/imsrg_util.jl | 6 +-- src/NuclearToolkit.jl | 8 ++-- src/chiEFTint/angmom_algebra.jl | 72 ++++++++++++++++++--------------- src/chiEFTint/calibration.jl | 2 +- src/chiEFTint/eff3nf.jl | 7 ++-- src/chiEFTint/main_chiEFTint.jl | 21 ++++------ 7 files changed, 60 insertions(+), 60 deletions(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 03676efc..562d52da 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -511,7 +511,7 @@ function AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) Jpmin = max(abs(div(ji-jl,2)),abs(div(jk-jj,2))) Jpmax = min(div(ji+jl,2), div(jk+jj,2)) for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(ji,jj,jk,jl,Jpr,ofst1) + nkey = get_nkey_from_key6j(ji,jj,jk,jl,Jpr;ofst_unit=ofst1) sixj = tdict[nkey] if abs(sixj) < 1.e-8;continue;end key_JPT = @view key6j[1:3] @@ -541,7 +541,7 @@ function AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) Jpmin = max( abs(div(jj-jl,2)), abs(div(jk-ji,2))) Jpmax = min( div(jj+jl,2), div(jk+ji,2)) for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr,ofst1) + nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) sixj = tdict[nkey] if abs(sixj) < 1.e-8;continue;end diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 124b20bd..a1c66af3 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -602,12 +602,12 @@ function need_check(tbc_bra_cc, tbc_ket_cc, li,ji,tzi, lj,jj,tzj, lk,jk,tzk, ll, end -function get_nkey_from_key6j(tkey,ofst_unit=1000) +function get_nkey_from_key6j(tkey;ofst_unit=1000) nkey = tkey[1] + tkey[2] * ofst_unit + tkey[3] * ofst_unit^2 + tkey[4] * ofst_unit^3 + tkey[5] * ofst_unit^4 return nkey end -function get_nkey_from_key6j(ji,jj,jk,jl,Jp,ofst=1000) - return ji + jj*ofst + jk * ofst^2+ jl* ofst^3 + Jp * ofst^4 +function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) + return ji + jj*ofst_unit + jk * ofst_unit^2+ jl* ofst_unit^3 + Jp * ofst_unit^4 end function IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j, diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 8c2ed42e..c0c3e246 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -27,10 +27,8 @@ include("chiEFTint/calibration.jl") include("chiEFTint/main_chiEFTint.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") -export readsnt export make_chiEFTint export hw_formula -#export test3NF ### NuclData.jl include("NuclData.jl/amedata.jl") @@ -42,15 +40,15 @@ include("hartreefock.jl/main.jl") include("hartreefock.jl/hf_mbpt.jl") include("hartreefock.jl/operator.jl") export nuclist -export eval_rch -export def_nuc +# export eval_rch +# export def_nuc export hf_main ### IMSRG.jl include("IMSRG.jl/imsrg_util.jl") include("IMSRG.jl/commutator.jl") include("IMSRG.jl/valencespace.jl") -export imsrg_main +#export imsrg_main ### ShellModel.jl include("ShellModel/shellmodel_main.jl") diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 0451ca35..4f2b7fcc 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -144,14 +144,16 @@ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) tbmes = [ Dict{Vector{Int64},Vector{Vector{Float64}}}() for pnrank=1:3] tkeys = [zeros(Int64,4) for i=1:4] key6j = zeros(Int64,5) - t5vs=[zeros(Int64,5) for i=1:nthreads()] + t5vs=[zeros(Int64,5) for i=1:nthreads()] + ttt = [deepcopy(HOBs) for i=1:nthreads()] @inbounds for ich in eachindex(infos) izz,ip,Jtot,ndim=infos[ich] pnrank = Int(div(izz,2))+2 izs = izs_ab[ich] vv = zeros(Float64,ndim,ndim) @timeit to "vtrans" @inbounds @threads for i = 1:ndim - t5v=t5vs[threadid()] + t5v = t5vs[threadid()] + HOBs = ttt[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] @@ -628,19 +630,6 @@ function prepareX9U6(Nrmax;to=nothing) return X9,U6 end -function overwritekeyHOB!(key,N,Lam,n,lam,n1,l1,n2,l2,L) - key[1] =N; key[2] =Lam; key[3] =n; - key[4] =lam; key[5] =n1; key[6] =l1; - key[7] =n2; key[8] =l2; key[9] =L - phase = 1.0 - if (2*N+Lam > 2*n+lam) && (2*n1+l1 > 2*n2+l2) - key[1]=n; key[2]=lam; key[3]=N; key[4]=Lam - key[5]=n2; key[6]=l2; key[7]=n1; key[8]=l1 - phase = (-1)^(Lam+l2) - end - return phase -end - """ PreCalcHOB(chiEFTobj,dict6j,to) @@ -697,7 +686,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure num9j = 0 dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] - for J = 0:Jmax + @threads for J = 0:Jmax tJ = dict9j[J+1] for S = 0:1 tS = tJ[S+1] @@ -731,7 +720,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) #new (faster, but more memory greedy) @timeit to "HOB" begin HOBs = Dict{Int64, Dict{Int64,Float64}}() - HOBkeys = Vector{Int64}[ ] + HOBkeys = Dict{Int64,Vector{Int64}}() + n1keys = Int64[] hit = 0 dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] arr9j = [ zeros(Int64,9) for i=1:nthreads()] @@ -746,6 +736,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) defined = get(HOBs,nkey1,false) if defined == false HOBs[nkey1] = Dict{Int64,Float64}() + HOBkeys[nkey1] = Int64[] + push!(n1keys,nkey1) end for L = abs(Lam-lam):Lam+lam for n1=0:div(e2,2) @@ -758,8 +750,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) if (l1+l2+lam+Lam)%2 > 0;continue;end if !tri_check(l1,l2,L);continue;end nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) - push!(HOBkeys,[nkey1,nkey2]) - hit += 1 + push!(HOBkeys[nkey1],nkey2) + hit += 1 end end end @@ -796,18 +788,21 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end tkeys = [ zeros(Int64,4) for i=1:nthreads()] - @threads for i = 1:hit - nkey1,nkey2 = HOBkeys[i] + @threads for i in eachindex(n1keys) + nkey1 = n1keys[i] tkey = tkeys[threadid()] tkey9j = arr9j[threadid()] - get_abcdarr_from_intkey!(nkey1,tkey) - N = tkey[1]; n = tkey[2]; Lam = tkey[3]; lam = tkey[4] - get_abcdarr_from_intkey!(nkey2,tkey) - L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] - e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 - tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) - HOBs[nkey1][nkey2] = tHOB - end + targetdict = HOBs[nkey1] + for nkey2 in HOBkeys[nkey1] + get_abcdarr_from_intkey!(nkey1,tkey) + N = tkey[1]; n = tkey[2]; Lam = tkey[3]; lam = tkey[4] + get_abcdarr_from_intkey!(nkey2,tkey) + L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] + e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 + tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) + targetdict[nkey2] = tHOB + end + end end println(io,"@emax $emax ","hitCG $hitCG dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", @@ -876,19 +871,32 @@ function get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) end phase = 1.0 L1=L2=L3=L4=N1=N2=N3=N4=0 + hit = 0 if Kr <= Kc && Ka <= Kb N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 + hit = 1 elseif Kr > Kc && Ka <= Kb N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) + hit = 2 elseif Kr <= Kc && Ka > Kb N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) + hit = 3 elseif Kr > Kc && Ka > Kb N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) + hit = 4 end - nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0) + nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0); tHOB = HOBs[nkey1] nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) - tHOB = HOBs[nkey1][nkey2] * phase * (-1)^(Lr+Lb) - return tHOB + tf = get(tHOB,nkey2,nothing) + if tf == nothing + println("!hit $hit Nr $Nr Lr $Lr Nc $Nc Lc $Lc Na $Na Nb $Nb La $La Lb $Lb Lam $Lam") + println("=> N3 $N3 L3 $L3 N4 $N4 Lam $Lam =>nkey1 $nkey1 nkey2 $nkey2 ") + println("nkey1 $nkey1 in keys $(keys(HOBs)) ", (nkey1 in keys(HOBs))) + println("nkey2 $nkey2 in keys $(keys(HOBs[nkey1]))", (nkey2 in keys(tHOB))) + println("get ", get(tHOB,nkey2,false)) + exit() + end + return tHOB[nkey2] * phase * (-1)^(Lr+Lb) end const l2l = [ wigner3j(Float64,l,2,l,0,0,0) for l=0:8] diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 5efc9313..84610c57 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -20,6 +20,7 @@ function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj, end else mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) + MPI.Finalize() end return nothing end @@ -607,7 +608,6 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; MPI.Barrier(comm) end end - MPI.Finalize() return nothing end diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index a87710b7..70911614 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -24,12 +24,13 @@ function XF(Anum) return (1.0 + (0.35*pi/1.15)^2 * Anum^(-2/3) )^(-1/3) end function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) + if !chiEFTobj.calc_3N;return nothing;end kF = chiEFTobj.kF n_mesh = chiEFTobj.n_mesh mpi = sum(mpis)/3.0 / hc; mpi2 = mpi^2; mpi4=mpi2^2 kF2 = kF^2; kF4 = kF2^2 fac = 1.0 / (2*pi)^2 - for i = 1:n_mesh + @threads for i = 1:n_mesh k = xr[i] / hc; k2 = k^2; k4=k2^2 F0s[i] = fac * ( kF + (kF2+mpi2-k2)/(4.0*k) *log( ((k+kF)^2 +mpi2)/((k-kF)^2 +mpi2)) @@ -65,9 +66,7 @@ function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) QWs = prep_QWs(chiEFTobj,xr,ts,ws) - if calc_3N - prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) - end + prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) wsyms = prep_wsyms() Fis = Fis_2n3n(F0s,F1s,F2s,F3s) return util_2n3n(Fis,QWs,wsyms) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index c94432ff..32b86841 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -27,7 +27,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) if do2n3ncalib #calibrate 2n3n LECs by HFMBPT - caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) + caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file add2n3n(chiEFTobj,to) @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) @@ -136,7 +136,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) V12mom = [ zeros(Float64,params.n_mesh,params.n_mesh) for i in eachindex(pw_channels)] - V12mom_2n3n = [ zeros(Float64,params.n_mesh,params.n_mesh) for i in eachindex(pw_channels)] + V12mom_2n3n = [ zeros(Float64,params.n_mesh,params.n_mesh) for i in eachindex(pw_channels)] ## prep. radial functions rmass = Mp*Mn/(Mp+Mn) br = sqrt(hc^2 /(rmass* params.hw)) @@ -149,7 +149,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params lsjs = [[[J,J,0,J],[J,J,1,J],[J+1,J+1,1,J],[J-1,J-1,1,J],[J+1,J-1,1,J],[J-1,J+1,1,J]] for J = 0:jmax] llpSJ_s = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[1,1,1,2]] tllsj = zeros(Int64,5) - opfs = [ zeros(Float64,11) for i=1:5]#T,SS,C,LS,SL terms ### why 11 or 8??? + opfs = [ zeros(Float64,11) for i=1:5]#T,SS,C,LS,SL terms f_ss!(opfs[2]);f_c!(opfs[3]) ## prep. Gauss point for integrals ts, ws = Gauss_Legendre(-1,1,96) @@ -158,19 +158,18 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params infos,izs_ab,nTBME = make_sp_state(params,Numpn;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n - util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) + @timeit to "util 2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction + X9,U6 = prepareX9U6(2*params.emax) chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, - xrP_fm,xrP,wrP,RNL,lsjs,llpSJ_s,tllsj,opfs,ts,ws, - Numpn,infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, - V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) + xrP_fm,xrP,wrP,RNL,lsjs,llpSJ_s,tllsj,opfs,ts,ws, + Numpn,infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, + V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) # make Opt stuff OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) - d9j = Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}[ ] - HOBs = Dict{Int64, Dict{Int64, Float64}}() d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) return chiEFTobj,OPTobj,d9j,HOBs end @@ -333,10 +332,6 @@ function make_sp_state(chiEFTobj,Numpn;io=stdout) return infos,izs_ab,nTBME end -# @emax 2 hitCG 29351 dWS < 11.31 MB 9j(322) < 0.20 MB HOB (204) < 0.02 MB -# target: He4 Ref. => Z=2 N=2 EMP2 -5.801 1b -0.000 pp -0.005 pn -5.788 nn -0.008 -# E_HF 1.4756 E_MBPT(3) = -3.9323 Eexp: -28.296 - """ get_twq_2b(emax,kh,kn,kl,kj,maxsps,jab_max) From e09c164c13a5c0eb212f87e96d41546bcf9d95c8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 20 Sep 2022 15:00:05 +0900 Subject: [PATCH 046/269] test added --- .github/workflows/CI.yml | 3 ++ src/IMSRG.jl/imsrg_util.jl | 2 +- src/chiEFTint/main_chiEFTint.jl | 9 ++--- src/hartreefock.jl/hf_mbpt.jl | 4 +-- src/hartreefock.jl/main.jl | 13 +++---- test/optional_parameters.jl | 8 ++--- test/optional_parameters_snt.jl | 8 ++--- test/runtests.jl | 60 ++++++++++++++++++++++----------- 8 files changed, 66 insertions(+), 41 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 352e9696..6a3abae7 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -31,6 +31,8 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 + env: + JULIA_NUM_THREADS: 4 if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: @@ -55,6 +57,7 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia ./test/mpirun_test.jl + docs: name: Documentation runs-on: ubuntu-latest diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index a1c66af3..cddcc4e4 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -52,7 +52,7 @@ function imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencesp else flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d9j,HOBs,dictMono,dict6j,Operators,MatOp,to) end - return nothing + return IMSRGobj end """ diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 32b86841..391b8866 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -23,7 +23,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) - @timeit to "deutron" Calc_Deuteron(chiEFTobj,to) + @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) if do2n3ncalib #calibrate 2n3n LECs by HFMBPT @@ -158,7 +158,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params infos,izs_ab,nTBME = make_sp_state(params,Numpn;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n - @timeit to "util 2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) + util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction @@ -703,8 +703,9 @@ function Calc_Deuteron(chiEFTobj,to;io=stdout) H_d .= V_d H_d .+= T_d evals,evecs = eigen(H_d) - println(io,"Deuteron energy:",@sprintf("%10.5f",minimum(evals))," MeV") - return nothing + E_d = minimum(evals) + println(io,"Deuteron energy:",@sprintf("%10.5f",E_d)," MeV") + return E_d end """ diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 359353b9..636f6c0a 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -75,7 +75,7 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false, end end if verbose - println(io,"EMP2 ",@sprintf("%9.3f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), + println(io,"EMP2 ",@sprintf("%12.5f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), " pp ",@sprintf("%9.3f",EMP2_pp)," pn ",@sprintf("%9.3f",EMP2_pn)," nn ",@sprintf("%9.3f",EMP2_nn)) end return EMP2 @@ -241,7 +241,7 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to EMP3 = EMP3_pp + EMP3_hh + EMP3_ph if verbose println(io,"pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh), - " ph ",@sprintf("%9.3f",EMP3_ph)," EMP3 ",@sprintf("%9.3f",EMP3)) + " ph ",@sprintf("%9.3f",EMP3_ph)," EMP3 ",@sprintf("%12.5f",EMP3)) end return EMP3 end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index b5e8f1fd..4837aa99 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,7 +16,7 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_HFobj=false,oupfn="") +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="") @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -74,7 +74,8 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to) + if return_obj; return IMSRGobj;end else if "Rp2" in Operators @timeit to "Rp2" begin @@ -82,9 +83,9 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) end end + if return_obj; return HFobj;end end Aold = A - if return_HFobj; return HFobj;end end show_TimerOutput_results(to;io=io,tf=is_show) return true @@ -625,16 +626,16 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, modelspace = ModelSpace(p_sps,n_sps,sps,occ_p,occ_n,holes,particles,spaces) ## Calc. Gamma (2bchanel matrix element) calc_Gamma!(Gamma,sps,Cp,Cn,V2,Chan2b,maxnpq) - EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=true,io=io) + EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;io=io) EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=io) exists = get(amedata,binfo.nuc.cnuc,false) Eexp = 0.0 if exists==false - println(io,"E_HF ", @sprintf("%12.4f",E0), + println(io,"E_HF ", @sprintf("%12.5f",E0), " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: Not Available") else Eexp = - binfo.nuc.A * amedata[binfo.nuc.cnuc][1]/1000.0 - println(io,"E_HF ", @sprintf("%12.4f",E0), + println(io,"E_HF ", @sprintf("%12.5f",E0), " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: "*@sprintf("%12.3f", Eexp)) end println("") diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index abd4ba5a..74013ff0 100644 --- a/test/optional_parameters.jl +++ b/test/optional_parameters.jl @@ -1,13 +1,13 @@ ###--- ChiralEFT --- -n_mesh = 10 +n_mesh = 50 emax = 2 -chi_order = 3 calc_NN = true -calc_3N = true +calc_3N = false hw = 20.0 srg = false tbme_fmt = "snt.bin" -pottype="em500n3lo" +chi_order = 3; pottype="em500n3lo" + ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/optional_parameters_snt.jl b/test/optional_parameters_snt.jl index c3c29550..6252f617 100644 --- a/test/optional_parameters_snt.jl +++ b/test/optional_parameters_snt.jl @@ -1,13 +1,13 @@ ###--- ChiralEFT --- -n_mesh = 10 +n_mesh = 50 emax = 2 -chi_order = 3 calc_NN = true -calc_3N = true +calc_3N = false hw = 20.0 srg = false tbme_fmt = "snt" -pottype="em500n3lo" +chi_order = 3; pottype="em500n3lo" + ### --- IMSRG --- smax = 500.0 dsmax = 0.5 diff --git a/test/runtests.jl b/test/runtests.jl index b607a7f6..f5f3cb77 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -1,37 +1,57 @@ using NuclearToolkit using Test -@testset "NuclearToolkit.jl" begin - + +@testset "NuclearToolkit.jl" begin @testset "generate NN potential" begin - @test make_chiEFTint() + @test make_chiEFTint(;fn_params="optional_parameters.jl") @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") end - + @testset "HFMBPT & VS-IMSRG calculations" begin hw = 20; emax=2 nuc = "He4"; core = "He4"; vspace="p-shell" nucs = ["He4"] - + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" ## HF-MBPT from snt/snt.bin - sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt.bin" - HFobj1 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt" - HFobj2 = hf_main(nucs,sntf,hw,emax;return_HFobj=true) - Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 - - ## IMSRG - sntf = "tbme_em500n3lo_2n3n_barehw20emax2.snt.bin" - @test hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) + @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin + Eref = [1.47561,-5.80114,0.39324] + HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) + Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + @testset "HF" begin + @test (Es1[1] - Eref[1])^2 < 1.e-4 + end + @testset "EMP2" begin + @test (Es1[2] - Eref[2])^2 < 1.e-4 + end + @testset "EMP3" begin + @test (Es1[3] - Eref[3])^2 < 1.e-4 + end + @testset "snt & snt.bin must give identical results" begin + tsntf = replace(sntf,".snt.bin" => ".snt") + HFobj2 = hf_main(nucs,tsntf,hw,emax;return_obj=true) + Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + end + end + @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin + IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) + Es = IMSRGobj.H.zerobody[1] + @test abs(-4.0678412818156415-Es[1]) < 1.e-6 + end + @testset "VSIMSR results under bare EM500,hw20,e2,nmesh50" begin + IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) + Es = IMSRGobj.H.zerobody[1] + @test abs(-4.06784128 - Es[1]) < 1.e-6 - ## shell model calculation - vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] - @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) + end + @testset "shell model calculation" begin + vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] + @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) + end end - @testset "calibration" begin + @testset "2n3n calibration runnable?" begin @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") From c584a08f0b73c7d3b0eecbedccc8e4227965baec Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 20 Sep 2022 17:10:25 +0900 Subject: [PATCH 047/269] minor fix --- docs/src/index.md | 5 ++++- docs/src/parameters.md | 7 ++++++- src/NuclearToolkit.jl | 3 --- src/chiEFTint/misc_plt_io.jl | 3 ++- src/hartreefock.jl/main.jl | 4 ++-- test/runtests.jl | 2 +- 6 files changed, 15 insertions(+), 9 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index 708723dc..9c875252 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -23,7 +23,10 @@ in sequence. One can try as follows julia -t 8 sample_script.jl ``` -You can specify target nuclei, emax, hw, etc., by editting the script and `optional_parameters.jl`, if necessary. +Please make sure to use the latest version of the package. Update can be done with +```julia +julia>]up NuclearToolkit +``` ## Package features and building blocks diff --git a/docs/src/parameters.md b/docs/src/parameters.md index 4a1bac63..d1623512 100644 --- a/docs/src/parameters.md +++ b/docs/src/parameters.md @@ -1,6 +1,11 @@ # Parameters in NuclearToolkit -Here is the summary of optional parameters, which can be specified by users through `optional_parameters.jl` in the working directory. +Here is the summary of optional parameters, which can be specified by users like this: +```julia +make_chiEFTint(;fn_params="your_parameterfile.jl") +``` + +If you do not specify the optional argument `fn_params`, the pacakege tries to read "optional_parameters.jl" in the current path. * For ChiEFTint - `n_mesh::Int64`, number of momentum mesh diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index c0c3e246..b122fe9e 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -40,15 +40,12 @@ include("hartreefock.jl/main.jl") include("hartreefock.jl/hf_mbpt.jl") include("hartreefock.jl/operator.jl") export nuclist -# export eval_rch -# export def_nuc export hf_main ### IMSRG.jl include("IMSRG.jl/imsrg_util.jl") include("IMSRG.jl/commutator.jl") include("IMSRG.jl/valencespace.jl") -#export imsrg_main ### ShellModel.jl include("ShellModel/shellmodel_main.jl") diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl index 8becbe97..fa3ed99f 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/misc_plt_io.jl @@ -106,7 +106,8 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = hw,srg,srg_lambda,tbme_fmt,fn_tbme,pottype,LambdaSFR, target_nlj,v_chi_order,n_mesh_P,Pmax_fm,kF,BetaCM) if !isfile(fn_params) - println("Since $fn_params is not found, the default parameters will be used.") + println("Since $fn_params is not found, the default parameters will be used.") + println("You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params=\"PATH_TO_YOUR_FILE\").") else read_chiEFT_parameter!(fn_params,params;io=io) tx = "bare";if params.srg; tx ="srg"*string(params.srg_lambda);end;if params.calc_3N; tx="2n3n_"*tx;end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 4837aa99..338eb21a 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -105,7 +105,7 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to; binfo = basedat(nuc,sntf,hw,emax,ref) sps,p_sps,n_sps = def_sps(emax) new_sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,emax) - dicts = make_dicts_formem(nuc,dicts1b,dict_TM,sps) + dicts = make_dicts_formem(nuc,dicts1b,dict_TM,sps,hw) Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) dictTBMEs = dictsnt.dictTBMEs MatOp = Matrix{Float64}[] @@ -169,7 +169,7 @@ function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) return nothing end -function make_dicts_formem(nuc,dicts1b,dict_TM,sps) +function make_dicts_formem(nuc,dicts1b,dict_TM,sps,hw) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] dict_snt2ms = dicts1b.snt2ms A = nuc.A diff --git a/test/runtests.jl b/test/runtests.jl index f5f3cb77..eae48a55 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -31,7 +31,7 @@ using Test tsntf = replace(sntf,".snt.bin" => ".snt") HFobj2 = hf_main(nucs,tsntf,hw,emax;return_obj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-8 end end @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin From f1d1d7c3d6cfd52c2594f333cfa1a60453765f61 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 21 Sep 2022 15:25:26 +0900 Subject: [PATCH 048/269] minor fix --- docs/src/HartreeFock.md | 2 +- docs/src/IMSRG.md | 2 +- docs/src/howtouse.md | 4 ++-- docs/src/index.md | 13 +++++++------ docs/src/parameters.md | 4 ++-- src/NuclearToolkit.jl | 1 - 6 files changed, 13 insertions(+), 13 deletions(-) diff --git a/docs/src/HartreeFock.md b/docs/src/HartreeFock.md index 2c4c0b8c..250307a1 100644 --- a/docs/src/HartreeFock.md +++ b/docs/src/HartreeFock.md @@ -1,6 +1,6 @@ # Hartreefock -Functions for Hartree-Fock calculations. +Files in `src/hartreefock.jl` for Hartree-Fock calculations. - [def_struct.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/hartreefock.jl/def_struct.jl): define struct/mutable struct - [hf_mbpt.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/hartreefock.jl/hf_mbpt.jl): calculate HFMBPT energy correction diff --git a/docs/src/IMSRG.md b/docs/src/IMSRG.md index 4fe2d3a1..069c6c3a 100644 --- a/docs/src/IMSRG.md +++ b/docs/src/IMSRG.md @@ -1,6 +1,6 @@ # IMSRG -Functions for IM-SRG calculations +Files in `src/IMSRG.jl` for IM-SRG calculations: - [imsrg_util.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/IMSRG.jl/imsrg_util.jl): contains main and util functions - [commutator.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/IMSRG.jl/commutator.jl): functions to calculate commutators and BCH transform to carry out IMSRG flow with Magnus expansion - [valencespace.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/IMSRG.jl/valencespace.jl): functions for Valence-space IM-SRG (VS-IMSRG) calculations to derive shell-model effective interactions/operators diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 9b35c282..c50bccf3 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -1,6 +1,6 @@ # How to use NuclearToolkit.jl -In this page, we explain the main interfaces of NuclearToolkit.jl and sample codes. +In this page, we explain the main interfaces of NuclearToolkit.jl with sample codes. ## Generate Chiral EFT potentials @@ -35,7 +35,7 @@ Then, you can run with, e.g., 20 nodes: mpirun -np 20 mpisample.jl ``` -When working on a working node (w/o permissions to access `~/`), overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. +When working on a working node w/o permissions to access `~/`, overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. ## HF-MBPT calculations diff --git a/docs/src/index.md b/docs/src/index.md index 9c875252..39eb1a25 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -34,14 +34,14 @@ NuclearToolkit.jl provides a self-contained set of nuclear structure calculation One of the main motivations for the author to develop NuclearToolkit.jl is, of course, for their own research purposes, and another one is for educational purpose. A single nuclear structure calculation code often contains tens of thousands to nearly 100,000 lines. -In the author's personal opinion, it would be too difficult for students (especially in undergraduate or two-year master course) to understand the technical details of the latest nuclear many-body methods while reading the enormous length of existing codes in the community. +In the author's personal opinion, it would be too difficult for students (especially in undergraduate or two-year master course) to understand the technical details of the latest nuclear many-body methods while reading the existing code with enormous length. -The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python script to run the Fortran/C++ codes. The code can be easily executed on either a laptop or a supercomputer. +The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python scripts to run the Fortran/C++ codes. The code can be easily executed on either a laptop or a supercomputer. While NuclearToolkit covers a wide range of methods, the overall code length is still in a few tens of thousands, including "docstring" to generate the document. -- [ChiEFTint](ChiEFTint): NN interaction from Chiral EFT ~ 6,000 lines. +- [ChiEFTint](ChiEFTint): NN interaction from Chiral EFT ~ 6,500 lines. - EM (Entem & Machleidt) N3L0 - - EMN (Entem, Machleidt, Nosyc) N4LO + - EMN (Entem, Machleidt, Nosyk) N4LO - Density-Dependent NN from 3NF (The author prefers to call it "2n3n" to distinguish with genuine 3NF) - valence chiral EFT potential upto LO - [Hartreefock](HartreeFock): Hartree-Fock (HF) and HF Many-Body Perturbation Theory (HFMBPT) ~ 3,000 lines. @@ -59,10 +59,11 @@ While NuclearToolkit covers a wide range of methods, the overall code length is - construct approximate wavefunctions with eigenvector continuation ## Optional parameters -For some parameters, the default values are used unless the user specifies those in the file, `optional_parameters.jl`. +For some parameters, the default values are used unless the user specifies. See the [Optional parameters](parameters) page for more details. ## Issues/Pull requests NuclearToolkit.jl is designed to be an open-source software and to guarantee reproducibility and transparancy of the future works. -Making issues and pull requests are fully welcome. +Making issues and pull requests are fully welcome, you will be acknowledged or can be an author of future version of the paper. + diff --git a/docs/src/parameters.md b/docs/src/parameters.md index d1623512..55a52ee6 100644 --- a/docs/src/parameters.md +++ b/docs/src/parameters.md @@ -2,10 +2,10 @@ Here is the summary of optional parameters, which can be specified by users like this: ```julia -make_chiEFTint(;fn_params="your_parameterfile.jl") +make_chiEFTint(;fn_params="your_parameter_file.jl") ``` -If you do not specify the optional argument `fn_params`, the pacakege tries to read "optional_parameters.jl" in the current path. +If you do not specify the optional argument `fn_params`, the pacakege tries to read `optional_parameters.jl` in the current path. * For ChiEFTint - `n_mesh::Int64`, number of momentum mesh diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index b122fe9e..327902a5 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -28,7 +28,6 @@ include("chiEFTint/main_chiEFTint.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") export make_chiEFTint -export hw_formula ### NuclData.jl include("NuclData.jl/amedata.jl") From aa10f62a6f83192c07ccec3da6d0204c980ac1f8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 21 Sep 2022 15:48:22 +0900 Subject: [PATCH 049/269] minor fix --- src/ShellModel/shellmodel_main.jl | 14 +------------- test/runtests.jl | 9 ++++----- 2 files changed, 5 insertions(+), 18 deletions(-) diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index e0a2f144..bb113221 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -202,18 +202,6 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, end end Rvec .*= 1.0/sqrt(dot(Rvec,Rvec)) - # if false # check - # Hv .= 0.0 - # operate_H!(Rvecs[nth],Hv, - # pbits,nbits, - # jocc_p,jocc_n,SPEs, - # ppinfo,nninfo, - # tdims,bis,bfs,block_tasks, - # p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to) - # if nth == 1; print(" ");end - # print(" ", dot(Rvecs[nth],Hv)) - # if nth==num_ev;println("");end - # end end end vt = zeros(Float64,mdim) @@ -257,7 +245,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, if tx_mom != "" println(tx_mom) end - return true + return en[1] end """ diff --git a/test/runtests.jl b/test/runtests.jl index eae48a55..6d712909 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -7,7 +7,6 @@ using Test @test make_chiEFTint(;fn_params="optional_parameters.jl") @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") end - @testset "HFMBPT & VS-IMSRG calculations" begin hw = 20; emax=2 nuc = "He4"; core = "He4"; vspace="p-shell" @@ -31,23 +30,23 @@ using Test tsntf = replace(sntf,".snt.bin" => ".snt") HFobj2 = hf_main(nucs,tsntf,hw,emax;return_obj=true) Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-8 + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 end end @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-4.0678412818156415-Es[1]) < 1.e-6 + @test abs(-4.06784128-Es[1]) < 1.e-6 end @testset "VSIMSR results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) Es = IMSRGobj.H.zerobody[1] @test abs(-4.06784128 - Es[1]) < 1.e-6 - end @testset "shell model calculation" begin vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] - @test main_sm(vs_sntf,"Be8",n_eigen,targetJ) + Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) + @test ((-10.740-Ens[1])^2 + (-8.428 - Ens[2])^2) < 1.e-6 end end From 162d803df36d71455f6e7dac9cd5fe3c074d2199 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 22 Sep 2022 15:36:45 +0900 Subject: [PATCH 050/269] edit docstring --- docs/src/index.md | 3 +- src/IMSRG.jl/commutator.jl | 17 +- src/IMSRG.jl/imsrg_util.jl | 161 ++++++++--------- src/IMSRG.jl/valencespace.jl | 4 +- src/NuclearToolkit.jl | 8 +- src/chiEFTint/angmom_algebra.jl | 82 ++++----- src/chiEFTint/dict_LECs.jl | 7 - src/chiEFTint/eff3nf.jl | 22 --- src/chiEFTint/main_chiEFTint.jl | 142 +++++---------- .../{misc_plt_io.jl => struct_const_io.jl} | 164 +++++++++++++++--- src/hartreefock.jl/io_input.jl | 37 ++-- src/hartreefock.jl/main.jl | 1 - src/hartreefock.jl/operator.jl | 14 +- 13 files changed, 330 insertions(+), 332 deletions(-) rename src/chiEFTint/{misc_plt_io.jl => struct_const_io.jl} (78%) diff --git a/docs/src/index.md b/docs/src/index.md index 39eb1a25..5d0f60a4 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -65,5 +65,6 @@ See the [Optional parameters](parameters) page for more details. ## Issues/Pull requests NuclearToolkit.jl is designed to be an open-source software and to guarantee reproducibility and transparancy of the future works. -Making issues and pull requests are fully welcome, you will be acknowledged or can be an author of future version of the paper. +Making issues and pull requests are fully welcome. +If you would like to contribute to development of the package and want be an author of future versions of the paper, please do not hesitate to contact me (S.Yoshida). diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 562d52da..ea7e8a83 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -1,7 +1,7 @@ """ OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) where{Op <: Operator} -overwrite ret operator by ``[X,Y]`` +overwrite `ret` operator by the commutator ``[X,Y]`` """ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) where{Op <: Operator} Chan2b = Chan2bD.Chan2b @@ -23,7 +23,6 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j, @timeit to "comm122" comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) - return nothing end @@ -38,8 +37,8 @@ returns ``Z`` to satisfy: ``e^Z = e^X e^Y`` For IMSRG flow of ``H(s)``, ``X=\\eta(s)*ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ -function BCH_Product(X,Y,Z,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, - dictMono,dict6j,PandyaObj,to;tol=1.e-4) +function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm,norms,Chan1b,Chan2bD,HFobj, + dictMono,dict6j,PandyaObj,to;tol=1.e-4) where Op <:Operator Nested.hermite = true; Nested.antihermite=false berfac = [-0.5, 1.0/12.0, 0.0, -1.0/720.0, 0.0, 1.0/30240.0, 0.0, 1.0/1209600.0 ] Chan2b = Chan2bD.Chan2b @@ -457,13 +456,13 @@ end """ calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) -- `Xbar`: (`nKets_cc`, 2*`nph_kets`) matrix -- `Ybar`: (2*`nph_kets`,`nKets_cc`) matrix -- `PhaseMatY`: (`nph_kets`,`nKets_cc`) matrix -- `Zbar`: (`nKets_cc`, 2*`nKets_cc`) matrix +- `Xbar`: (`nKets_cc`, 2*`nph_kets`) matrix or SubArray +- `Ybar`: (2*`nph_kets`,`nKets_cc`) matrix or SubArray +- `PhaseMatY`: (`nph_kets`,`nKets_cc`) matrix or SubArray +- `Zbar`: (`nKets_cc`, 2*`nKets_cc`) matrix or SubArray """ function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc, - Zlefthalf,Zrighthalf,hz) + Zlefthalf,Zrighthalf,hz) BLAS.gemm!('N','N',1.0,Xbar,Ybar,0.0,Zlefthalf) ru = @view Ybar[nph_kets+1:2*nph_kets,:] rl = @view Ybar[1:nph_kets,:] diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index cddcc4e4..6ab7486a 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -19,7 +19,7 @@ - `valence_generator_type` only the "shell-model-atan" is available - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling """ -function imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; +function imsrg_main(binfo::basedat,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; core_generator_type="atan",valence_generator_type="shell-model-atan") dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) @@ -31,21 +31,21 @@ function imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencesp init_dictMonopole!(dictMono,Chan2b) IMSRGobj = init_IMSRGobject(HFobj) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) - - ##IMSRG(2) calculation for target nucleus + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to) + if vsIMSRG IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to;valenceflow=true) effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d9j,HOBs,dictMono,dict6j,Operators,MatOp,to) if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N - getNormalOrderedO(binfo,HFobj,IMSRGobj.H,Chan1b,Chan2bD,dict6j,to;undo=true,OpeqH=true) + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) set_sps_to_core!(binfo,HFobj) - getNormalOrderedO(binfo,HFobj,IMSRGobj.H,Chan1b,Chan2bD,dict6j,to;OpeqH=true) + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;OpeqH=true) for Op in effOps set_sps_to_modelspace!(binfo,HFobj) - getNormalOrderedO(binfo,HFobj,Op,Chan1b,Chan2bD,dict6j,to;undo=true,OpeqH=false) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;undo=true,OpeqH=false) set_sps_to_core!(binfo,HFobj) - getNormalOrderedO(binfo,HFobj,Op,Chan1b,Chan2bD,dict6j,to;OpeqH=false) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;OpeqH=false) end end write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,valencespace) @@ -182,8 +182,7 @@ calc. ``\\eta(s)`` with atan generator """ function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) MS = HFobj.modelspace - sps = MS.sps; holes = MS.holes; particles = MS.particles - p_sps = MS.p_sps; n_sps = MS.n_sps + sps = MS.sps; p_sps = MS.p_sps; n_sps = MS.n_sps key = zeros(Int64,2) ## one-body piece a->h i->v/p Hs = IMSRGobj.H; f = Hs.onebody; Gamma = Hs.twobody @@ -264,7 +263,7 @@ end """ Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key;verbose=false) -`` f_{aa} +f_{bb} −f_{ii} −f_{jj} +G_{abij} +\\Delta`` +`` f_{aa}+f_{bb}-f_{ii}-f_{jj}+G_{abij} +\\Delta`` with ``G_{abij} = \\Gamma_{abab} + \\Gamma_{ijij} - (\\Gamma_{aiai} + \\Gamma_{bjbj} + [a \\leftrightarrow b])`` """ @@ -308,7 +307,7 @@ end make_PandyaKets(emax,HFobj) To prepare "kets" for Pandya transformation. -For ordinary two-body channels, kets like ```|i,j=i;J=odd>``` where ```i={n,l,j,tz}``` are hindered, but necessary for Pandya transformation. +For ordinary two-body channels, kets like ```|i,j=i;J=odd>``` with ```i={n,l,j,tz}``` are hindered, but necessary for Pandya transformation. """ function make_PandyaKets(emax,HFobj) Chan2b_Pandya = chan2b[ ] @@ -332,8 +331,6 @@ function make_PandyaKets(emax,HFobj) if tri_check(ja//2,jb//2,J)==false;continue;end tprty = (-1)^(la+lb) if prty != tprty; continue;end - #if oa.occ + ob.occ == 2; nhh +=1;end - #if oa.occ + ob.occ == 1; nph +=1;end if (na != 0.0) && (nb !=0.0); nhh +=1;end if (na*nb ==0.0) && (na+nb!=0.0);nph +=1;end push!(kets,[a,b]) @@ -356,7 +353,7 @@ function make_PandyaKets(emax,HFobj) end end ## sort Chan2bPandya by nKets_cc - nkets = [ ns[i][2] for i=1:length(ns)] + nkets = [ ns[i][2] for i in eachindex(ns)] idxs = sortperm(nkets,rev=true) sortedChan2b = chan2b[] sorted_ns = Vector{Int64}[] @@ -534,74 +531,6 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,PandyaObj,numbers return nothing end -function get_nkets_permutation(tbc) - kets = tbc.kets - Tz = tbc.Tz - count = 0 - for ket in kets - count +=1 - if Tz != 0 #&& ket[1] != ket[2] - count +=1 - end - end - return count -end - - -function need_check(tbc_bra_cc, tbc_ket_cc, li,ji,tzi, lj,jj,tzj, lk,jk,tzk, ll,jl,tzl) - tf = false - twoJ_bra_cc = tbc_bra_cc.J * 2 - twoJ_ket_cc = tbc_ket_cc.J * 2 - par_bra = tbc_bra_cc.prty - par_ket = tbc_ket_cc.prty - Tz_bra = tbc_bra_cc.Tz - Tz_ket = tbc_ket_cc.Tz - ## i-l & j-k - j3min = abs(ji-jl); j3max = ji+jl - j4min = abs(jk-jj); j4max = jk+jj - if ( ((-1)^(li+ll) == par_bra) && - ((-1)^(lj+lk) == par_ket) && - (abs(tzi+tzl) == Tz_bra) && - (abs(tzj+tzk) == Tz_ket) && - j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && - j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @1");end - return true - end - if (((-1)^(li+ll) == par_ket) && - ((-1)^(lj+lk) == par_bra) && - (abs(tzi+tzl) == Tz_ket) && - (abs(tzj+tzk) == Tz_bra) && - j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && - j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @2");end - return true - end - ##i-k j-l - j3min = abs(jj-jl); j3max = jj+jl - j4min = abs(ji-jk); j4max = ji+jk - if (((-1)^(lj+ll) == par_bra) && - ((-1)^(li+lk) == par_ket) && - (abs(tzj+tzl) == Tz_bra) && - (abs(tzi+tzk) == Tz_ket) && - j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && - j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @3");end - return true - end - if (((-1)^(lj+ll) == par_ket) && - ((-1)^(li+lk) == par_bra) && - (abs(tzj+tzl) == Tz_ket) && - (abs(tzi+tzk) == Tz_bra) && - j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && - j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @4");end - return true - end - return tf -end - - function get_nkey_from_key6j(tkey;ofst_unit=1000) nkey = tkey[1] + tkey[2] * ofst_unit + tkey[3] * ofst_unit^2 + tkey[4] * ofst_unit^3 + tkey[5] * ofst_unit^4 return nkey @@ -705,9 +634,9 @@ end """ write_omega_bin(binfo,n_written,Omega) -to write binary file of Operator matrix elements, when spliting the flow +Function to write temporary binary files of Operator matrix elements, when spliting the flow. """ -function write_omega_bin(binfo,n_written,Omega) +function write_omega_bin(binfo::basedat,n_written::Int,Omega::Operator) if isdir("flowOmega") if n_written==0 rm.(glob("flowOmega/*bin")) @@ -757,7 +686,7 @@ end read written Omega file and update ```Op::Operator``` """ -function read_omega_bin!(binfo,nw,Op,verbose=false) +function read_omega_bin!(binfo::basedat,nw::Int,Op::Operator,verbose=false) pid = getpid() fn = "flowOmega/Omega_$pid"*binfo.nuc.cnuc*"_$nw.bin" io = open(fn,"r") @@ -792,7 +721,8 @@ end This may not be used now. """ -function GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) +function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, + H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) where Op<:Operator MS = HFobj.modelspace; p_sps =MS.p_sps; n_sps=MS.n_sps Chan2b = Chan2bD.Chan2b maxnormOmega = IMSRGobj.maxnormOmega @@ -832,8 +762,7 @@ function Gethhph(kets,sps) for (idx,ket) in enumerate(kets) p,q = ket occs = sps[p].occ + sps[q].occ - #if occs == 2 || occs == 1; push!(idx_hhph,idx);end - if occs != 0.0; push!(idx_hhph,idx);end # for fractional + if occs != 0.0; push!(idx_hhph,idx);end end return idx_hhph end @@ -977,3 +906,59 @@ function set_sps_to_modelspace!(binfo,HFobj) end return nothing end + +### +### Followings will be removed +### +function need_check(tbc_bra_cc, tbc_ket_cc, li,ji,tzi, lj,jj,tzj, lk,jk,tzk, ll,jl,tzl) + tf = false + twoJ_bra_cc = tbc_bra_cc.J * 2 + twoJ_ket_cc = tbc_ket_cc.J * 2 + par_bra = tbc_bra_cc.prty + par_ket = tbc_ket_cc.prty + Tz_bra = tbc_bra_cc.Tz + Tz_ket = tbc_ket_cc.Tz + ## i-l & j-k + j3min = abs(ji-jl); j3max = ji+jl + j4min = abs(jk-jj); j4max = jk+jj + if ( ((-1)^(li+ll) == par_bra) && + ((-1)^(lj+lk) == par_ket) && + (abs(tzi+tzl) == Tz_bra) && + (abs(tzj+tzk) == Tz_ket) && + j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && + j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) + #if ch_bra_cc == ch_ket_cc == 1; println("hit @1");end + return true + end + if (((-1)^(li+ll) == par_ket) && + ((-1)^(lj+lk) == par_bra) && + (abs(tzi+tzl) == Tz_ket) && + (abs(tzj+tzk) == Tz_bra) && + j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && + j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) + #if ch_bra_cc == ch_ket_cc == 1; println("hit @2");end + return true + end + ##i-k j-l + j3min = abs(jj-jl); j3max = jj+jl + j4min = abs(ji-jk); j4max = ji+jk + if (((-1)^(lj+ll) == par_bra) && + ((-1)^(li+lk) == par_ket) && + (abs(tzj+tzl) == Tz_bra) && + (abs(tzi+tzk) == Tz_ket) && + j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && + j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) + #if ch_bra_cc == ch_ket_cc == 1; println("hit @3");end + return true + end + if (((-1)^(lj+ll) == par_ket) && + ((-1)^(li+lk) == par_bra) && + (abs(tzj+tzl) == Tz_ket) && + (abs(tzi+tzk) == Tz_bra) && + j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && + j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) + #if ch_bra_cc == ch_ket_cc == 1; println("hit @4");end + return true + end + return tf +end \ No newline at end of file diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index afdabe0c..a2bbba99 100644 --- a/src/IMSRG.jl/valencespace.jl +++ b/src/IMSRG.jl/valencespace.jl @@ -125,9 +125,9 @@ end """ calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) -``\\eta(s)`` with shell-model atan generator to decouple valence space +``\\eta(s)`` with shell-model atan generator to decouple the specified valence space. """ -function calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) +function calc_Eta_smatan!(HFobj::HamiltonianNormalOrdered,IMSRGobj,Chan2b,dictMono,norms) MS = HFobj.modelspace sps = MS.sps; p_sps = MS.p_sps; n_sps = MS.n_sps key = zeros(Int64,2) diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 327902a5..1f8f0a1e 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -16,15 +16,15 @@ using TimerOutputs using WignerSymbols ### ChiEFTint.jl chiEFTint/ +include("chiEFTint/struct_const_io.jl") include("chiEFTint/dict_LECs.jl") -include("chiEFTint/misc_plt_io.jl") -include("chiEFTint/angmom_algebra.jl") include("chiEFTint/contact.jl") include("chiEFTint/pionexchange.jl") -include("chiEFTint/valence.jl") +include("chiEFTint/angmom_algebra.jl") include("chiEFTint/eff3nf.jl") -include("chiEFTint/calibration.jl") include("chiEFTint/main_chiEFTint.jl") +include("chiEFTint/calibration.jl") +include("chiEFTint/valence.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") export make_chiEFTint diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 4f2b7fcc..93b4fbe0 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -96,7 +96,7 @@ end Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ -function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) +function TMtrans(chiEFTobj::ChiralEFTobject,HOBs,to;calc_relcm=false,writesnt=true) V12ab = Vrel(chiEFTobj,to) params = chiEFTobj.params dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; @@ -131,7 +131,7 @@ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) println(io,"tza, a, tzb, b, tzc, c, tzd, d, J12, , /mhw") elseif tbme_fmt=="snt" if length(target_nlj)!=0 - nljdict = def_sps_snt(params.emax,params.target_nlj)[2] + nljdict = def_sps_snt(params.emax,target_nlj)[2] end write_spes(params,io,nljsnt,nofst,nTBME,nljdict) elseif tbme_fmt=="snt.bin" @@ -181,7 +181,7 @@ function TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) end end -function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to;ofst=0) +function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to;ofst=0) dict6j = chiEFTobj.dict6j d6j_nabla = chiEFTobj.d6j_nabla target_nlj = chiEFTobj.params.target_nlj @@ -243,8 +243,11 @@ function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to return nothing end +""" + red_nabla_l(n1,l1,n2,l2) +returns ``b \\langle n_1,l_1|| \\nabla ||n_2,l_2 \\rangle`` in ``l``-reduced matrix element. +""" function red_nabla_l(n1,l1,n2,l2) - # b* in l-reduced m.e. if n1 == n2 && l1 == l2+1 return -sqrt((l2 + 1.0)*(n2 + l2 + 1.5)) elseif n1 == n2-1 && l1 == l2+1 @@ -257,18 +260,24 @@ function red_nabla_l(n1,l1,n2,l2) return 0.0 end end - +""" + red_nabla_j(nlj1, nlj2) +returns ```b \\langle j || \\nabla || j_2>``` +Note that ```l_1,l_2``` in `nlj1`&`nlj2` are not doubled. +""" function red_nabla_j(nlj1, nlj2) - # b* l1, l2 are not doubled n1, l1, j1 = nlj1 n2, l2, j2 = nlj2 ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * wigner6j(Float64,j1//2, 1, j2//2, l2, 1//2, l1) * red_nabla_l(n1,l1,n2,l2) return ret end +""" + red_nabla_j(nlj1,nlj2,d6j,key6j) +returns ```b \\langle j || \\nabla || j_2>``` +Note that ```l_1,l_2``` in `nlj1`&`nlj2` are not doubled. +""" function red_nabla_j(nlj1,nlj2,d6j,key6j) - # b* l1, l2 are not doubled - # j1//2 j2//2 1; l2 l1 1//2 n1, l1, j1 = nlj1 n2, l2, j2 = nlj2 if tri_check(j1//2,j2//2,1)==false;return 0.0;end @@ -284,7 +293,7 @@ end """ kinetic_ob(nlj1, nlj2) -calc. kinetic one-body contribution +calc. kinetic one-body contribution ```\\langle j_1 |T/\\habr\\omega| j_2 \\rangle``` """ function kinetic_ob(nlj1, nlj2) n1, l1, j1 = nlj1 @@ -478,7 +487,28 @@ function flip_needed(tkey9j) return intkey9j_12,intkey9j_lr,intkey9j_abcd, nflip==1 end -function vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) +""" + vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) + +Function to calculate V in pn-formalism: +```math +\\langle a,b;JTz|V| c,d;JTz \\rangle += N_{ab} N_{cd} +\\sum_{\\Lambda S \\Lambda' S'} \\sum_{n\\ell N L}\\sum_{n'\\ell' N' L'} +\\sum_{J_\\mathrm{rel}J'_\\mathrm{rel}} +[\\Lambda][\\Lambda'] \\hat{S}\\hat{S'} \\hat{J}_\\mathrm{rel}\\hat{J}'_\\mathrm{rel} +\\hat{j}_a \\hat{j}_b \\hat{j}_c \\hat{j}_d +(-1)^{\\ell + S + J_\\mathrm{rel} + L} (-1)^{\\ell' + S' + J'_\\mathrm{rel} + L'} +\\langle n N [ (\\ell L)\\Lambda S] J| n_a n_b [ (\\ell_a \\ell_b)\\Lambda (\\tfrac{1}{2}\\tfrac{1}{2})S ]J \\rangle_{d=1} +\\langle n' N' [ (\\ell' L')\\Lambda' S'] J| n_c n_d [ (\\ell_c \\ell_d)\\Lambda' (\\tfrac{1}{2}\\tfrac{1}{2})S' ]J \\rangle_{d=1} +\\left\\{ \\begin{matrix} \\ell_a & \\ell_b & \\Lambda \\\\ 1/2 & 1/2 & S \\\\ j_a & j_b & J \\end{matrix} \\right\\} +\\left\\{ \\begin{matrix} \\ell_c & \\ell_d & \\Lambda' \\\\ 1/2 & 1/2 & S' \\\\ j_c & j_d & J \\end{matrix} \\right\\} +\\left\\{ \\begin{matrix} L & \\ell & \\Lambda \\\\ S & J & J_\\mathrm{rel} \\end{matrix} \\right\\} +\\left\\{ \\begin{matrix} L' & \\ell' & \\Lambda' \\\\ S' & J & J'_\\mathrm{rel} \\end{matrix} \\right\\} +\\langle n\\ell S J_\\mathrm{rel} T|V_\\mathrm{NN}|n'\\ell' S' J'_\\mathrm{rel} T\\rangle +``` +""" +function vtrans(chiEFTobj::ChiralEFTobject,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch ret = 0.0 na,la,jda = nljsnt[ia]; nb,lb,jdb = nljsnt[ib] @@ -614,11 +644,7 @@ function prepareX9U6(Nrmax;to=nothing) for iss=0:1 for jj=abs(lam-iss):lam+iss sfac = sqrt((jda+1.0)*(jdb+1.0)*(2.0*lam+1.0)*(2.0*iss+1.0)) - X9[iss+1][jj+1][ - [la,nja,lb,njb,lam] - ] = sfac .* s_wigner9j(la,jda//2, - lb,jdb//2, - lam,iss,jj) + X9[iss+1][jj+1][[la,nja,lb,njb,lam]] = sfac .* s_wigner9j(la,jda//2, lb,jdb//2, lam,iss,jj) hit9 += 1 end end @@ -871,46 +897,20 @@ function get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) end phase = 1.0 L1=L2=L3=L4=N1=N2=N3=N4=0 - hit = 0 if Kr <= Kc && Ka <= Kb N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 - hit = 1 elseif Kr > Kc && Ka <= Kb N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) - hit = 2 elseif Kr <= Kc && Ka > Kb N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) - hit = 3 elseif Kr > Kc && Ka > Kb N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) - hit = 4 end nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0); tHOB = HOBs[nkey1] nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) - tf = get(tHOB,nkey2,nothing) - if tf == nothing - println("!hit $hit Nr $Nr Lr $Lr Nc $Nc Lc $Lc Na $Na Nb $Nb La $La Lb $Lb Lam $Lam") - println("=> N3 $N3 L3 $L3 N4 $N4 Lam $Lam =>nkey1 $nkey1 nkey2 $nkey2 ") - println("nkey1 $nkey1 in keys $(keys(HOBs)) ", (nkey1 in keys(HOBs))) - println("nkey2 $nkey2 in keys $(keys(HOBs[nkey1]))", (nkey2 in keys(tHOB))) - println("get ", get(tHOB,nkey2,false)) - exit() - end return tHOB[nkey2] * phase * (-1)^(Lr+Lb) end -const l2l = [ wigner3j(Float64,l,2,l,0,0,0) for l=0:8] -const l2lnd =[[ wigner3j(Float64,l1,2,l2,0,0,0) for l2=0:8] for l1=0:8] - - -struct wsyms_j1_1or2 - cg1s::Matrix{Float64} - cg2s::Matrix{Float64} - d6_121::Array{Float64,3} - d6_21::Array{Float64,4} - d6_222::Array{Float64,3} - d9_12::Array{Float64,4} -end """ prep_wsyms() diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 667be02a..f3751fc7 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -1,12 +1,5 @@ -struct LECs - vals::Vector{Float64} - idxs::Dict{String,Int64} - dLECs::Dict{String,Float64} -end - """ prep_valsidxs_dLECs!(vals,idxs,dLECs) - overwrites `vals` and `idxs`, which are to be used in e.g., MCMC algorithms, by dict for LECs `dLECs`. """ function prep_valsidxs_dLECs!(vals,idxs,dLECs) diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index 70911614..c63cf107 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -1,25 +1,3 @@ -struct QLs - QL0s::Vector{Matrix{Float64}} - QWL2s::Vector{Matrix{Float64}} - QWL1s::Vector{Matrix{Float64}} - QWL0s::Vector{Matrix{Float64}} - QWlss::Vector{Matrix{Float64}} - ndQW1s::Vector{Vector{Matrix{Float64}}} - ndQW2s::Vector{Vector{Matrix{Float64}}} - QLdict::Vector{Dict{Float64,Float64}} -end -struct Fis_2n3n - F0s::Vector{Float64} - F1s::Vector{Float64} - F2s::Vector{Float64} - F3s::Vector{Float64} -end -struct util_2n3n - Fis::Fis_2n3n - QWs::QLs - wsyms::wsyms_j1_1or2 -end - function XF(Anum) return (1.0 + (0.35*pi/1.15)^2 * Anum^(-2/3) )^(-1/3) end diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 391b8866..235f7a6c 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -2,7 +2,7 @@ make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[]) The interface function in chiEFTint. -This generates NN-potential in momentum space and then transforms it in HO basis. +This generates NN-potential in momentum space and then transforms it in HO basis to give inputs for many-body calculations. The function is exported and can be simply called make_chiEFTint() in your script. # Optional arguments: Note that these are mainly for too specific purposes, so you do not specify these. @@ -37,87 +37,6 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" return true end -""" - ChiralEFTobject - -# Fields -- `params::chiEFTparams` -- `xr_fm::Vector{Float64}` momentum mesh points in fm``^{-1}`` (0 to `pmax_fm`) -- `xr::Vector{Float64}` momentum mesh points in MeV (`xr_fm` times ``\\hbar c``) -- `wr::Vector{Float64}` weights vector for Gauss-Legendre quadrature -- `dict6j::Vector{Dict{Int64, Float64}}` dictionary of Wigner-6j symbols, `dict6j[totalJ][integer_key6j]` = -```math -\\begin{Bmatrix} -j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p -\\end{Bmatrix} -``` -where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_c,j_d,J_p``. -- `d6j_nabla::Dict{Vector{Int64}, Float64}` dict. for Talmi-Moshinsky transformation `d6j_nabla[[ja,jb,l2,l1,0]]` = -```math -\\begin{Bmatrix} -j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 -\\end{Bmatrix} -``` -- `d6j_int::Vector{Dict{Int64, Float64}}` dict. of Wigner-6j used for HOBs in HF-MBPT/IMSRG. -- `Rnl::Array{Float64,3}` arrays for radial functions -- `xrP_fm::Vector{Float64}` "valence" counter part of `xr_fm` (usually not used) -- `xrP::Vector{Float64}` "valence" counter part of `xr` (usually not used) -- `wrP::Vector{Float64}` "valence" counter part of `wr` (usually not used) -- `RNL::Array{Float64,3}` "valence" counter part of `Rnl` (usually not used) -- `lsjs::Vector{Vector{Vector{Int64}}}` -- `llpSJ_s::Vector{Vector{Int64}}` -- `tllsj::Vector{Int64}` -- `opfs::Vector{Vector{Float64}}` -- `ts::Vector{Float64}` mesh points for angular integrals in pion-exchange terms -- `ws::Vector{Float64}` weights vectors for angular integrals in pion-exchange terms -- `Numpn::Dict{Vector{Int64},Int64}` -- `infos::Vector{Vector{Int64}}` information of two-body channeles: { [``T_z``,parity,J,dim] } -- `izs_ab::Vector{Vector{Vector{Int64}}}` two-body kets: { [iza,ia,izb,ib] } where `iz*` stuff is isospin (-1 or 1) and `i*` stuff is label of sps. For example, [-1,1,1,1] corresponds to |p0s1/2 n0s1/2>. -- `nTBME::Int64` # of two-body matrix elements (TBMEs) -- `util_2n3n::util_2n3n` -- `LECs::LECs` -- `X9::Vector{Vector{Dict{Vector{Int64}, Float64}}}` 9j for Vtrans -- `U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}` 6j for Vtrans -- `V12mom::Vector{Matrix{Float64}}` matrix elements of NN int in momentum space for each two-body channnel -- `V12mom_2n3n::Vector{Matrix{Float64}}` matrix elements of 2n3n int in momentum space for each two-body channnel -- `pw_channels::Vector{Vector{Int64}}` list of partial wave two-body channels like {[pnrank,L,L',S,J]} -- `dict_pwch::Vector{Dict{Vector{Int64}, Int64}}` -- `arr_pwch::Vector{Vector{Vector{Vector{Vector{Int64}}}}}` -""" -struct ChiralEFTobject - params::chiEFTparams - xr_fm::Vector{Float64} - xr::Vector{Float64} - wr::Vector{Float64} - dict6j::Vector{Dict{Int64, Float64}} - d6j_nabla::Dict{Vector{Int64}, Float64} - d6j_int::Vector{Dict{Int64, Float64}} - Rnl::Array{Float64,3} - xrP_fm::Vector{Float64} - xrP::Vector{Float64} - wrP::Vector{Float64} - RNL::Array{Float64,3} - lsjs::Vector{Vector{Vector{Int64}}} - llpSJ_s::Vector{Vector{Int64}} - tllsj::Vector{Int64} - opfs::Vector{Vector{Float64}} - ts::Vector{Float64} - ws::Vector{Float64} - Numpn::Dict{Vector{Int64},Int64} - infos::Vector{Vector{Int64}} - izs_ab::Vector{Vector{Vector{Int64}}} - nTBME::Int64 - util_2n3n::util_2n3n - LECs::LECs - X9::Vector{Vector{Dict{Vector{Int64}, Float64}}} - U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}} - V12mom::Vector{Matrix{Float64}} - V12mom_2n3n::Vector{Matrix{Float64}} - pw_channels::Vector{Vector{Int64}} - dict_pwch::Vector{Dict{Vector{Int64}, Int64}} - arr_pwch::Vector{Vector{Vector{Vector{Vector{Int64}}}}} -end - """ It returns @@ -154,8 +73,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params ## prep. Gauss point for integrals ts, ws = Gauss_Legendre(-1,1,96) ## prep. for TBMEs - Numpn= Dict{Vector{Int64},Int64}() - infos,izs_ab,nTBME = make_sp_state(params,Numpn;io=io) + infos,izs_ab,nTBME = make_sp_state(params;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) @@ -166,7 +84,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params X9,U6 = prepareX9U6(2*params.emax) chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, xrP_fm,xrP,wrP,RNL,lsjs,llpSJ_s,tllsj,opfs,ts,ws, - Numpn,infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, + infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) # make Opt stuff OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) @@ -200,22 +118,25 @@ function updateLECs_in_chiEFTobj!(chiEFTobj::ChiralEFTobject,targetkeys,targets: return nothing end -function add2n3n(chiEFTobj,to,it=1) +function add2n3n(chiEFTobj::ChiralEFTobject,to,it=1) calc_vmom_3nf(chiEFTobj,it,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) return nothing end -function add_V12mom!(V12mom,V12mom_2n3n,a=1.0) +function add_V12mom!(V12mom::VM,V12mom_2n3n::VM,a=1.0) where VM<:Vector{Matrix{Float64}} for i in eachindex(V12mom) V12mom_2n3n[i] .+= V12mom[i] * a end return nothing end - -function genLaguerre(n,alpha,x) +""" + genLaguerre(n::Int,alpha,x) +returns generalized Laguaerre polynomials, ``L^{\\alpha}_n(x)`` +""" +function genLaguerre(n::Int,alpha,x) if n==0 - return 1 + return 1.0 elseif n==1 return -x + (alpha+1) else @@ -267,7 +188,7 @@ end """ QL(z,J::Int64,ts,ws) -To calculate Legendre functions of second kind by Gauss-Legendre quadrature. +To calculate Legendre functions of second kind, which are needed for pion-exchange contributions, by Gauss-Legendre quadrature. """ function QL(z,J::Int64,ts,ws,QLdict) s = 0.0 @@ -297,11 +218,11 @@ function QL(z,J::Int64,ts,ws,QLdict) end """ - make_sp_state(chiEFTobj,Numpn;io=stdout) + make_sp_state(chiEFTparams;io=stdout) -Defining the number of single particle states from emax and two-body channels. +Defining the two-body channels or kets. """ -function make_sp_state(chiEFTobj,Numpn;io=stdout) +function make_sp_state(chiEFTobj::chiEFTparams;io=stdout) emax = chiEFTobj.emax jab_max = 4*emax + 2 kh = Dict{Vector{Int64},Int64}() @@ -323,8 +244,6 @@ function make_sp_state(chiEFTobj,Numpn;io=stdout) kn[[-1,n]]=Nn; kn[[1,n]]=Nn kl[[-1,n]]=L; kl[[1,n]]=L kj[[-1,n]]=jd; kj[[1,n]]=jd - Numpn[[-1,Nn,L,jd]]=n - Numpn[[ 1,Nn,L,jd]]=n end end end @@ -341,7 +260,7 @@ returns `infos`, `izs_ab`, `nTBME` For example, [-1,1,1,1] corresponds to |p0s1/2 n0s1/2>. - `nTBME::Int` # of TBMEs """ -function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) +function get_twobody_channels(emax::Int,kh,kn,kl,kj,maxsps::Int,jab_max::Int) infos = Vector{Int64}[ ] izs_ab = Vector{Vector{Int64}}[ ] ichan = nTBME = 0 @@ -382,6 +301,11 @@ function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) return infos,izs_ab,nTBME end +""" + def_sps_snt(emax,target_nlj) +Defining dicts for single particle states. +One can truncate sps by specifying `target_nlj`, but it is usually empty so this function is usually not used. +""" function def_sps_snt(emax,target_nlj) nljsnt = Vector{Int64}[ ] tzs = [-1,1] @@ -409,6 +333,11 @@ function def_sps_snt(emax,target_nlj) return nljsnt,dict end +""" + freg(p,pp,n;Lambchi=500.0) +the regulator function used for NN or 2n3n contribution, Eq.(4.63) in EM's review: +``f(p,p') = \\exp [ -(p/\\Lambda)^{2n} -(p'/\\Lambda)^{2n} ]`` +""" function freg(p,pp,n;Lambchi=500.0) if n==0;return 1.0;end if n==-1 # for 3D3 pw in older EM interaction @@ -523,7 +452,10 @@ function prepare_2b_pw_states(;io=stdout) return pw_channels,dict_pwch,arr_pwch end -function calc_coulomb(chiEFTobj,xs,ws,Vcoulomb,pw_channels,num2bch,Rnl;meshp=100) +""" +calculating coulomb contribution in HO base. Results are overwritten to `Vcoulomb` +""" +function calc_coulomb(chiEFTobj,Vcoulomb,pw_channels,num2bch;meshp=100) hw = chiEFTobj.hw Nnmax = chiEFTobj.Nnmax rmass = 0.5 * Mp @@ -624,14 +556,18 @@ function howf(num,brange,n,l,r,ra,rb,ret_rnl,meshp,memo) return nothing end -function Vrel(chiEFTobj,to) +""" + Vrel(chiEFTobj::ChiralEFTobject,to) +To define V in two-particle HO basis. +""" +function Vrel(chiEFTobj::ChiralEFTobject,to) V12mom = chiEFTobj.V12mom; pw_channels = chiEFTobj.pw_channels; Rnl = chiEFTobj.Rnl xr_fm = chiEFTobj.xr_fm; wr = chiEFTobj.wr; n_mesh = chiEFTobj.params.n_mesh Nnmax= chiEFTobj.params.Nnmax; num2bch = length(pw_channels) V12ab = [zeros(Float64,Nnmax+1,Nnmax+1) for i=1:num2bch] Vcoulomb = [zeros(Float64,Nnmax+1,Nnmax+1) for i=1:num2bch] if chiEFTobj.params.coulomb - calc_coulomb(chiEFTobj.params,xr_fm,wr,Vcoulomb,pw_channels,num2bch,Rnl) + calc_coulomb(chiEFTobj.params,Vcoulomb,pw_channels,num2bch) end x = zeros(Float64,Nnmax+1,n_mesh) for num = 1:num2bch @@ -670,7 +606,11 @@ function Vrel(chiEFTobj,to) return V12ab end -function Calc_Deuteron(chiEFTobj,to;io=stdout) +""" + Calc_Deuteron(chiEFTobj::ChiralEFTobject,to;io=stdout) +Function to calculate deuteron binding energy. +""" +function Calc_Deuteron(chiEFTobj::ChiralEFTobject,to;io=stdout) V12mom = chiEFTobj.V12mom; pw_channels = chiEFTobj.pw_channels xr_fm = chiEFTobj.xr_fm; wr = chiEFTobj.wr; n_mesh = chiEFTobj.params.n_mesh ndim = 2*n_mesh diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/struct_const_io.jl similarity index 78% rename from src/chiEFTint/misc_plt_io.jl rename to src/chiEFTint/struct_const_io.jl index fa3ed99f..055a415c 100644 --- a/src/chiEFTint/misc_plt_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -22,7 +22,53 @@ const hc4 = hc^4 const gA2 = gA^2 const gA4 = gA^4 const mpis = [139.5702,134.9766,139.5702] -const fsalpha = 7.2973525693* 1.e-3 #fine structure const. +const fsalpha = 7.2973525693* 1.e-3 #fine structure const. +const l2l = [ wigner3j(Float64,l,2,l,0,0,0) for l=0:8] +const l2lnd =[[ wigner3j(Float64,l1,2,l2,0,0,0) for l2=0:8] for l1=0:8] + +const nuclist = [ + "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og" ] + +struct QLs + QL0s::Vector{Matrix{Float64}} + QWL2s::Vector{Matrix{Float64}} + QWL1s::Vector{Matrix{Float64}} + QWL0s::Vector{Matrix{Float64}} + QWlss::Vector{Matrix{Float64}} + ndQW1s::Vector{Vector{Matrix{Float64}}} + ndQW2s::Vector{Vector{Matrix{Float64}}} + QLdict::Vector{Dict{Float64,Float64}} +end +struct Fis_2n3n + F0s::Vector{Float64} + F1s::Vector{Float64} + F2s::Vector{Float64} + F3s::Vector{Float64} +end +struct wsyms_j1_1or2 + cg1s::Matrix{Float64} + cg2s::Matrix{Float64} + d6_121::Array{Float64,3} + d6_21::Array{Float64,4} + d6_222::Array{Float64,3} + d9_12::Array{Float64,4} +end +struct util_2n3n + Fis::Fis_2n3n + QWs::QLs + wsyms::wsyms_j1_1or2 +end + +struct LECs + vals::Vector{Float64} + idxs::Dict{String,Int64} + dLECs::Dict{String,Float64} +end """ chiEFTparams @@ -74,6 +120,85 @@ mutable struct chiEFTparams BetaCM::Float64 end +""" + ChiralEFTobject +# Fields +- `params::chiEFTparams` +- `xr_fm::Vector{Float64}` momentum mesh points in fm``^{-1}`` (0 to `pmax_fm`) +- `xr::Vector{Float64}` momentum mesh points in MeV (`xr_fm` times ``\\hbar c``) +- `wr::Vector{Float64}` weights vector for Gauss-Legendre quadrature +- `dict6j::Vector{Dict{Int64, Float64}}` dictionary of Wigner-6j symbols, `dict6j[totalJ][integer_key6j]` = +```math +\\begin{Bmatrix} +j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p +\\end{Bmatrix} +``` +where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_c,j_d,J_p``. +- `d6j_nabla::Dict{Vector{Int64}, Float64}` dict. for Talmi-Moshinsky transformation `d6j_nabla[[ja,jb,l2,l1,0]]` = +```math +\\begin{Bmatrix} +j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 +\\end{Bmatrix} +``` +- `d6j_int::Vector{Dict{Int64, Float64}}` dict. of Wigner-6j used for HOBs in HF-MBPT/IMSRG. +- `Rnl::Array{Float64,3}` arrays for radial functions +- `xrP_fm::Vector{Float64}` "valence" counter part of `xr_fm` (usually not used) +- `xrP::Vector{Float64}` "valence" counter part of `xr` (usually not used) +- `wrP::Vector{Float64}` "valence" counter part of `wr` (usually not used) +- `RNL::Array{Float64,3}` "valence" counter part of `Rnl` (usually not used) +- `lsjs::Vector{Vector{Vector{Int64}}}` +- `llpSJ_s::Vector{Vector{Int64}}` +- `tllsj::Vector{Int64}` +- `opfs::Vector{Vector{Float64}}` +- `ts::Vector{Float64}` mesh points for angular integrals in pion-exchange terms +- `ws::Vector{Float64}` weights vectors for angular integrals in pion-exchange terms +- `infos::Vector{Vector{Int64}}` information of two-body channeles: { [``T_z``,parity,J,dim] } +- `izs_ab::Vector{Vector{Vector{Int64}}}` two-body kets: { [iza,ia,izb,ib] } where `iz*` stuff is isospin (-1 or 1) and `i*` stuff is label of sps. For example, [-1,1,1,1] corresponds to |p0s1/2 n0s1/2>. +- `nTBME::Int64` # of two-body matrix elements (TBMEs) +- `util_2n3n::util_2n3n` +- `LECs::LECs` +- `X9::Vector{Vector{Dict{Vector{Int64}, Float64}}}` 9j for Vtrans +- `U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}` 6j for Vtrans +- `V12mom::Vector{Matrix{Float64}}` matrix elements of NN int in momentum space for each two-body channnel +- `V12mom_2n3n::Vector{Matrix{Float64}}` matrix elements of 2n3n int in momentum space for each two-body channnel +- `pw_channels::Vector{Vector{Int64}}` list of partial wave two-body channels like {[pnrank,L,L',S,J]} +- `dict_pwch::Vector{Dict{Vector{Int64}, Int64}}` +- `arr_pwch::Vector{Vector{Vector{Vector{Vector{Int64}}}}}` +""" +struct ChiralEFTobject + params::chiEFTparams + xr_fm::Vector{Float64} + xr::Vector{Float64} + wr::Vector{Float64} + dict6j::Vector{Dict{Int64, Float64}} + d6j_nabla::Dict{Vector{Int64}, Float64} + d6j_int::Vector{Dict{Int64, Float64}} + Rnl::Array{Float64,3} + xrP_fm::Vector{Float64} + xrP::Vector{Float64} + wrP::Vector{Float64} + RNL::Array{Float64,3} + lsjs::Vector{Vector{Vector{Int64}}} + llpSJ_s::Vector{Vector{Int64}} + tllsj::Vector{Int64} + opfs::Vector{Vector{Float64}} + ts::Vector{Float64} + ws::Vector{Float64} + infos::Vector{Vector{Int64}} + izs_ab::Vector{Vector{Vector{Int64}}} + nTBME::Int64 + util_2n3n::util_2n3n + LECs::LECs + X9::Vector{Vector{Dict{Vector{Int64}, Float64}}} + U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}} + V12mom::Vector{Matrix{Float64}} + V12mom_2n3n::Vector{Matrix{Float64}} + pw_channels::Vector{Vector{Int64}} + dict_pwch::Vector{Dict{Vector{Int64}, Int64}} + arr_pwch::Vector{Vector{Vector{Vector{Vector{Int64}}}}} +end + + """ init_chiEFTparams(;fn_params="optional_parameters.jl") constructor of chiEFTparams, see `chiEFTparams` mutable struct for more details. @@ -174,12 +299,6 @@ function delta_arr(a,b) return ifelse(length(a)==hit,1.0,0.0) end -function c_orbit(tarr) - n,l,j=tarr - tx = string(n)*lowercase(chara_L[l+1])*string(j) - return tx -end - function owtkey!(tkey,n,l,j,tz) tkey[1]=n; tkey[2]=l; tkey[3]=j; tkey[4]=tz return nothing @@ -272,15 +391,16 @@ write tbme in myg/snt(snt.bin) format function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) tbme_fmt = chiEFTobj.tbme_fmt target_nlj = chiEFTobj.target_nlj - if tbme_fmt == "myg" - @inbounds for i = 1:ndim - iza,ia,izb,ib = izs[i] - na,la,ja = nljsnt[ia] - nb,lb,jb = nljsnt[ib] - for j = 1:i - izc,ic,izd,id= izs[j] - nc,lc,jc = nljsnt[ic] - nd,ld,jd = nljsnt[id] + + @inbounds for i = 1:ndim + iza,ia,izb,ib = izs[i] + na,la,ja = nljsnt[ia] + nb,lb,jb = nljsnt[ib] + for j = 1:i + izc,ic,izd,id= izs[j] + nc,lc,jc = nljsnt[ic] + nd,ld,jd = nljsnt[id] + if tbme_fmt == "myg" owtkey!(tkeys[1],na,la,ja,iza) owtkey!(tkeys[2],nb,lb,jb,izb) owtkey!(tkeys[3],nc,lc,jc,izc) @@ -290,18 +410,8 @@ function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6 print(io,@sprintf("%4i", izc), @sprintf("%4i", ic), @sprintf("%4i", izd), @sprintf("%4i", id)) print(io,@sprintf("%4i", Jtot),@sprintf("%20.10e", vv[i,j])) println(io,@sprintf("%20.10e", vpp)) - end - end - elseif tbme_fmt == "snt" || tbme_fmt == "snt.bin" - @inbounds for i = 1:ndim - iza,ia,izb,ib = izs[i] - na,la,ja = nljsnt[ia] - nb,lb,jb = nljsnt[ib] - for j = 1:i + elseif tbme_fmt == "snt" || tbme_fmt == "snt.bin" tv = vv[i,j] - izc,ic,izd,id= izs[j] - nc,lc,jc = nljsnt[ic] - nd,ld,jd = nljsnt[id] a = ifelse(iza==-1,ia,ia+ofst) b = ifelse(izb==-1,ib,ib+ofst) c = ifelse(izc==-1,ic,ic+ofst) diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 53f3b429..3438df30 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -1,16 +1,8 @@ -const nuclist = [ - "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", - "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", - "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og" ] - """ get_ZNref(ref,Z,N,corenuc) get ``Z`` and ``N`` of the target reference """ -function get_ZNref(ref,Z,N,corenuc) +function get_ZNref(ref::String,Z::Int,N::Int,corenuc::String) Zref = Z; Nref = N cZ = cN = 0 if ref =="core" @@ -27,7 +19,7 @@ end def_nuc(nuc::Vector{Int},ref,corenuc) constructor of `nuclei` strict from given `Z`,`N`,`ref`,`corenuc` """ -function def_nuc(nuc::Vector{Int},ref,corenuc) +function def_nuc(nuc::Vector{Int},ref::String,corenuc::String) Z,N = nuc el = nuclist[Z] A = Z+N @@ -54,8 +46,7 @@ function def_nuc(cnuc::String,ref::String,corenuc::String) Z = tZ;break end end - A = parse(Int64,A); N = A-Z - + A = parse(Int64,A); N = A-Z Zref = Z; Nref = N cZ,cN = cZN_from_corenuc(Zref,Nref,corenuc) if ref == "core" @@ -350,18 +341,20 @@ function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to) return tf end +""" + get_nkey_from_abcdarr(tkey;ofst=1000) + +To get integer key from an Int array (with length greater than equal 4) +""" function get_nkey_from_abcdarr(tkey;ofst=1000) return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 end -function get_abcdarr_from_intkey(nkey;ofst=1000) - intkey = nkey - abcdarr = zeros(Int64,4) - q = div(intkey,ofst^3); abcdarr[4] = q;intkey -= q *ofst^3 - q = div(intkey,ofst^2); abcdarr[3] = q;intkey -= q *ofst^2 - q = div(intkey,ofst^1); abcdarr[2] = q;intkey -= q *ofst^1 - abcdarr[1] = intkey - return abcdarr -end + +""" + get_abcdarr_from_intkey!(nkey,abcdarr;ofst=1000) + +A destructive function to get original array from integer array. +""" function get_abcdarr_from_intkey!(nkey,abcdarr;ofst=1000) intkey = nkey q = div(intkey,ofst^3); abcdarr[4] = q;intkey -= q *ofst^3 @@ -374,7 +367,7 @@ end """ store_1b2b(sps,dicts1b,dicts,binfo) """ -function store_1b2b(sps,dicts1b,dicts,binfo) +function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) Anum = binfo.nuc.Aref; hw = binfo.hw dim1b = div(length(sps),2) ### store one-body part diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 338eb21a..2947e08e 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -284,7 +284,6 @@ calculate naive filling configurations by given sps and proton/neutron number (` For some nuclei, especially for heavier ones, carrying out naive filling is ambiguous (e.g., neutron occupation of 22O can be both 0s1(2),0p1(2),0p3(4),0d5(6) and 0s1(2),0p1(2),0p3(4),1s1(2), 0d3(4)). In this function, "naive filling" means to try fill orbits with lower ``2n+l`` and then "lower" ``j``. -The occupations will be updated when appropriate during HF iterations. """ function naive_filling(sps,n_target,emax,for_ref=false) ln = length(sps) diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index d57695c1..08dc60d7 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -676,17 +676,17 @@ where ``\\langle r^2_p \\rangle = 0.769 \\mathrm{fm}^2``, ``\\langle r^2_n \\ran `` \\frac{3}{4m^2_p c^4} =0.033\\mathrm{fm}^2`` is the so-called Darwin-Foldy term, and the last term is Spin-Orbit correction term. """ function Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=true) - @timeit to "RCM" Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dict_9j_2n,HOBs,to) + Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dict_9j_2n,HOBs,to) Calculate_intR2p(binfo,Chan1b,HFobj,Op_Rp2) Calculate_SOterm(binfo,Chan1b,HFobj,Op_Rp2) - @timeit to "expec" Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=hfmbptlevel) + Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=hfmbptlevel) return Rp,Rp_PT end """ eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,to) -evaluate charge radii with HFMBPT +function to evaluate charge radii with HFMBPT """ function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,MatOp,to;io=stdout) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT @@ -715,7 +715,7 @@ function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6 ctxt = " HF+PT => " * RPT end println(io," HF point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",Rch," ",ctxt) - getNormalOrderedO(binfo,HFobj,Op_Rp2,Chan1b,Chan2bD,dict6j,to) + getNormalOrderedO(HFobj,Op_Rp2,Chan1b,Chan2bD,to) return nothing end @@ -733,7 +733,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n Op_Rp2 = InitOp(Chan1b,Chan2b) ## HF level Rpp,Rp_PT = Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to) - getNormalOrderedO(binfo,HFobj,Op_Rp2,Chan1b,Chan2bD,dict6j,to;firstNO=true) + getNormalOrderedO(HFobj,Op_Rp2,Chan1b,Chan2bD,to;firstNO=true) Rpp_HF = Op_Rp2.zerobody[1] Rch2_HF = Rpp_HF + Rp2 + N/Z *Rn2 + DF Rch_HF = sqrt(Rch2_HF) @@ -763,11 +763,11 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n end """ - getNormalOrderedO(binfo,HFobj,targetOp,Chan1b,Chan2bD,dict6j,to;verbose=false,undo=false,OpeqH=false,firstNO=false) + getNormalOrderedO(HFobj,targetOp,Chan1b,Chan2bD,to;verbose=false,undo=false,OpeqH=false,firstNO=false) NormalOrdering for a target Operator. For now, it only supports scaler operators. """ -function getNormalOrderedO(binfo,HFobj,targetOp,Chan1b,Chan2bD,dict6j,to;verbose=false,undo=false,OpeqH=false,firstNO=false) +function getNormalOrderedO(HFobj,targetOp,Chan1b,Chan2bD,to;verbose=false,undo=false,OpeqH=false,firstNO=false) Chan2b = Chan2bD.Chan2b dict_idx_from_chket = Chan2bD.dict_idx_from_chket sps = HFobj.modelspace.sps From a07fede589f0461f1edc0a00ec55fb2f73625227 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 22 Sep 2022 15:45:47 +0900 Subject: [PATCH 051/269] mpi fixed --- src/chiEFTint/struct_const_io.jl | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 055a415c..0ec67613 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -473,10 +473,9 @@ function select_io(MPIcomm,optimizer,nucs;use_stdout=false,fn="") if MPIcomm @assert optimizer == "MCMC" "when using MPI for make_chiEFTint function, optimizer should be \"MCMC\"" @assert nucs!=[] "nucs must not be empty if you set MPIcomm=true" - if !isdir("mpilog");run(`mkdir mpilog`);end MPI.Init() myrank = MPI.Comm_rank(MPI.COMM_WORLD) - io = open("./mpilog/log_rank"*string(myrank)*".dat","w") + io = open("./mpilog_rank"*string(myrank)*".dat","w") elseif fn !="" io = open(fn,"w") else From 5085092835f82e481bb9e8791bd9adac72feaa6a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 22 Sep 2022 16:05:35 +0900 Subject: [PATCH 052/269] fix typo --- docs/src/howtouse.md | 5 ++++- src/chiEFTint/struct_const_io.jl | 2 +- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index c50bccf3..2cb24792 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -15,7 +15,10 @@ make_chiEFTint() #2). 1). & showing how much time and memory has been used make_chiEFTint(;is_show=true) -#3). You don't need to write out the snt/snt.bin file, but want to calibrate or sample the LECs in the 3NF using HFMBPT. +#3). You can specify the parameters for ChiEFTint through the optional argument `fn_params` +make_chiEFTint(;is_show=true,fn_params="myparam.jl") + +#4). You don't need to write out the snt/snt.bin file, but want to calibrate or sample the LECs in the 3NF using HFMBPT. # You have to specify the number of itertions, target nuclei, optimizer: make_chiEFTint(;itnum=5,nucs=["O16"],optimizer="MCMC") ``` diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 0ec67613..16219e3b 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -475,7 +475,7 @@ function select_io(MPIcomm,optimizer,nucs;use_stdout=false,fn="") @assert nucs!=[] "nucs must not be empty if you set MPIcomm=true" MPI.Init() myrank = MPI.Comm_rank(MPI.COMM_WORLD) - io = open("./mpilog_rank"*string(myrank)*".dat","w") + io = open("./mpilog_rank$(myrank).dat","w") elseif fn !="" io = open(fn,"w") else From a80b5760729a38c6e23852d48c4c62581acf398f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 22 Sep 2022 18:16:32 +0900 Subject: [PATCH 053/269] type annotation added --- src/IMSRG.jl/commutator.jl | 77 +++++++++++++++----------------- src/IMSRG.jl/imsrg_util.jl | 31 +++++++------ src/chiEFTint/angmom_algebra.jl | 39 +++++++--------- src/chiEFTint/main_chiEFTint.jl | 2 +- src/chiEFTint/struct_const_io.jl | 21 ++++----- src/hartreefock.jl/def_struct.jl | 2 +- 6 files changed, 76 insertions(+), 96 deletions(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index ea7e8a83..09585bd6 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -3,42 +3,41 @@ overwrite `ret` operator by the commutator ``[X,Y]`` """ -function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) where{Op <: Operator} - Chan2b = Chan2bD.Chan2b - E0 = ret.zerobody +function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,dictMono,dict6j,PandyaObj::PandyaObject,to) where{Op <: Operator} + Chan2b = Chan2bD.Chan2b if X.hermite && Y.hermite; ret.hermite=false; ret.antihermite=true elseif X.hermite && Y.antihermite; ret.hermite=true;ret.antihermite=false elseif X.antihermite && Y.hermite; ret.hermite=true;ret.antihermite=false; else ret.hermite = false;end ## zero-body pieces if !ret.antihermite - comm110ss!(X,Y,E0,HFobj) - comm220ss!(X,Y,E0,HFobj,Chan2b) + comm110ss!(X,Y,ret,HFobj) + comm220ss!(X,Y,ret,HFobj,Chan2b) end ## one-body pieces @timeit to "comm111" comm111ss!(X,Y,ret) - @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,Chan2b,dictMono,PandyaObj) + @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) @timeit to "comm221" comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) ## two-body pieces - @timeit to "comm122" comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) + @timeit to "comm122" comm122ss!(X,Y,ret,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) return nothing end """ - BCH_Product(X,Y,Z,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to;tol=1.e-4) + BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, +dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator -returns ``Z`` to satisfy: ``e^Z = e^X e^Y`` +returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. ``Z`` is calculated with Baker–Campbell–Hausdorff (BCH) formula: - ``Z = X + Y + 1/2[X, Y] + 1/12 [X,[X,Y]] + 1/12 [Y,[Y,X]] -1/24 [Y,[X,[X,Y]]] -1/720 [Y,[Y,[Y,[Y,X]]]] -1/720 [X,[X,[X,[X,Y]]]] +...`` For IMSRG flow of ``H(s)``, ``X=\\eta(s)*ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ -function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm,norms,Chan1b,Chan2bD,HFobj, - dictMono,dict6j,PandyaObj,to;tol=1.e-4) where Op <:Operator +function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, + dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator Nested.hermite = true; Nested.antihermite=false berfac = [-0.5, 1.0/12.0, 0.0, -1.0/720.0, 0.0, 1.0/30240.0, 0.0, 1.0/1209600.0 ] Chan2b = Chan2bD.Chan2b @@ -47,9 +46,9 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm,norms,Chan1b,C Ncomm = 0 aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) ## comm1 term: 1/2[X,Y] - ## norm check to determine whther to go further or not + ## norm check to determine whther to go further or not Ncomm +=1 - aOp!(Nested,0.0) ## clear old history + aOp!(Nested,0.0) ## clear old history @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) nx = getNorm(X,p_sps,n_sps,Chan2b) sqrt(getNorm1b(X.onebody,p_sps,n_sps)^2 + getNorm2b(X.twobody,Chan2b)^2) @@ -94,8 +93,8 @@ Note that the `ret` and `tOp` are also overwritten. e.g., `Omega`: ``\\Omega(s+ds)``, `H0`: ``H(s=0)`` or ``O(s=0)``, and `ret`: ``H(s+ds)`` """ -function BCH_Transform(Omega,O0,Hs,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, - dictMono,dict6j,PandyaObj,to;tol=1.e-9,maxit=100,verbose=false) +function BCH_Transform(Omega::Op,O0::Op,Hs::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, + dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator if Omega.hermite && O0.hermite; tOp.hermite=false; tOp.antihermite=true elseif Omega.hermite && O0.antihermite; tOp.hermite=true;tOp.antihermite=false elseif Omega.antihermite && O0.hermite; tOp.hermite=true;tOp.antihermite=false; @@ -128,11 +127,10 @@ function BCH_Transform(Omega,O0,Hs,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, return nothing end -## comm. to 0-body -function comm110ss!(X,Y,Z0::zerobody,HFobj) where {zerobody<:Vector{Float64}} +function comm110ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered) where {Op<:Operator} if X.hermite && Y.hermite; return nothing;end if X.antihermite && Y.antihermite; return nothing;end - x1bs = X.onebody; y1bs = Y.onebody + Z0 = ret.zerobody; x1bs = X.onebody; y1bs = Y.onebody sps = HFobj.modelspace.sps; holes = HFobj.modelspace.holes for pn = 1:2 x1b = x1bs[pn]; y1b = y1bs[pn] @@ -147,11 +145,11 @@ function comm110ss!(X,Y,Z0::zerobody,HFobj) where {zerobody<:Vector{Float64}} end """ - comm220ss!(X,Y,Z::zerobody,HFobj,Chan2b) where {zerobody<:Vector{Float64}} + comm220ss!(X::Op,Y::Op,Z::Op,HFobj::HamiltonianNormalOrdered,Chan2b::Vector{chan2b}) where Op<:Operator ``[X_2,Y_2]_0 = 2 \\sum_{J}(2J+1) \\mathrm{Tr}(X_{hh'pp'} Y_{pp'hh'}) `` """ -function comm220ss!(X,Y,Z::zerobody,HFobj,Chan2b) where {zerobody<:Vector{Float64}} +function comm220ss!(X::Op,Y::Op,Z::Op,HFobj::HamiltonianNormalOrdered,Chan2b::Vector{chan2b}) where Op<:Operator sps = HFobj.modelspace.sps x2bs = X.twobody; y2bs = Y.twobody for ch in eachindex(x2bs) @@ -169,18 +167,17 @@ function comm220ss!(X,Y,Z::zerobody,HFobj,Chan2b) where {zerobody<:Vector{Float6 zsum += (x2b[ib,ik]*y2b[ik,ib]-y2b[ib,ik]*x2b[ik,ib])*na*nb *(1-nc)*(1-nd) end end - Z[1] += NJ * zsum + Z.zerobody[1] += NJ * zsum end return nothing end -## comm. to 1body """ comm111ss!(X,Y,ret;inifac=1.0) -``[X_1,Y_1]`` +returns ``[X_1,Y_1]`` """ -function comm111ss!(X,Y,ret;inifac=1.0) +function comm111ss!(X::Op,Y::Op,ret::Op;inifac=1.0) where Op<:Operator m1bs = ret.onebody; x1bs = X.onebody; y1bs = Y.onebody for pn = 1:2 m1b = m1bs[pn]; x1b = x1bs[pn]; y1b = y1bs[pn] @@ -197,13 +194,13 @@ returns ``[X_1,Y_2] - [Y_1,X_2]``, whose elements are given as `` [X_1,Y_2]_{ij} = \\frac{1}{2j_i+1}\\sum_{ab} (n_a \\bar{n}_b) \\sum_{J} (2J+1) (X_{ab} Y^J_{biaj} - X_{ba} Y^J_{aibj}) `` """ -function comm121ss!(X,Y,ret,HFobj,Chan1b,Chan2b,dictMono,PandyaObj) +function comm121ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,dictMono,PandyaObj::PandyaObject) where Op <:Operator x1bs = X.onebody; y1bs = Y.onebody; m1bs = ret.onebody x2bs = X.twobody; y2bs = Y.twobody; hZ = ifelse(ret.hermite,1.0,-1.0) sps = HFobj.modelspace.sps keys6j = PandyaObj.keys6j dim1b = size(x1bs[1])[1] - for pn = 1:2 #pn_for i,j + for pn = 1:2 y1b = y1bs[pn]; m1b = m1bs[pn] chan1bs = Chan1b.chs1b[pn] imin = ifelse(pn==1,1,2) @@ -257,7 +254,7 @@ end calc 121part ``[X_1,Y_2]-[Y_1,X_2]`` for given `i`,`j` and `a`,`b`. -``\\sum_{J} [J]^2 (o1_{ab}o2_{biaj} - o1_{ba}o2_{aibj})`` +``\\sum_{J} [J]^2 (o_{1,ab}o_{2,biaj} - o_{1,ba}o_{2,aibj})`` """ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) key1 = @view key[1:2]; key2 = @view key[3:4] @@ -313,13 +310,13 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) end """ - comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) + comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,PandyaObj::PandyaObject) where Op<:Operator returns ``[X_2,Y_2]_1 - [Y_2,X_2]_1``, whose elements are given as ``[X_2,Y_2]_{ij} = 1/(2[j_i]) \\sum_{abc}\\sum_{J}[J](n'_an'_bn_c-n_an_bn'_c)(X_{2,ciab}Y_{2,abcj}-Y_{2,ciab}X_{2,abcj})`` """ -function comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) +function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,PandyaObj::PandyaObject) where Op<:Operator Chan2b = Chan2bD.Chan2b hZ = ifelse(ret.hermite,1.0,-1.0) x2bs = X.twobody; y2bs = Y.twobody; m1bs = ret.onebody @@ -409,8 +406,7 @@ function comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) return nothing end - -function comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) +function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD,dict6j,PandyaObj::PandyaObject,to) where Op<:Operator hy = ifelse(Y.hermite,1.0,-1.0) hz = ifelse(ret.hermite,1.0,-1.0) MS = HFobj.modelspace; sps = MS.sps @@ -432,8 +428,8 @@ function comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) Ybar_ph = @view XYbars[threadid()][2][1:2*nph_kets,1:nKets_cc] if nKets_cc * nph_kets !=0 Xbar_ph .= 0.0; Ybar_ph .= 0.0 - DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, PandyaObj, tnumbers,dict6j,key6j,"T") - DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, PandyaObj, tnumbers,dict6j,key6j,"N") + DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dict6j,key6j,"T") + DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dict6j,key6j,"N") PhaseMat = PhaseMats[ich]; PhaseMat .= 1.0 tkets = tbc_cc.kets for iket = 1:nKets_cc @@ -461,8 +457,7 @@ end - `PhaseMatY`: (`nph_kets`,`nKets_cc`) matrix or SubArray - `Zbar`: (`nKets_cc`, 2*`nKets_cc`) matrix or SubArray """ -function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc, - Zlefthalf,Zrighthalf,hz) +function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) BLAS.gemm!('N','N',1.0,Xbar,Ybar,0.0,Zlefthalf) ru = @view Ybar[nph_kets+1:2*nph_kets,:] rl = @view Ybar[1:nph_kets,:] @@ -478,7 +473,7 @@ function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc, return nothing end -function AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) +function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Chan2bD,dict6j,PandyaObj::PandyaObject,sps,to) Chan2b =Chan2bD.Chan2b Chan2b_Pandya = PandyaObj.Chan2b dict_2b_ch = Chan2bD.dict_ch_JPT @@ -608,7 +603,7 @@ function getlocalidx(i,j,tkets_cc;ofst=true) end end -function prep122(HFobj,Chan1b,Chan2bD) +function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD) Chan2b = Chan2bD.Chan2b idx_dict = Chan2bD.dict_idx_from_chket MS = HFobj.modelspace; sps = MS.sps @@ -674,7 +669,7 @@ function prep122(HFobj,Chan1b,Chan2bD) end return util122 end -function comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) +function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::PandyaObject,to) where Op<:Operator hZ = ifelse(ret.hermite,1.0,-1.0) x1 = X.onebody; x2bs = X.twobody y1 = Y.onebody; y2bs = Y.twobody; m2bs = ret.twobody @@ -690,12 +685,10 @@ function comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) w2 = @view tM[1:dim,1:dim] M_L = XYbars[threadid()][1] M_R = XYbars[threadid()][2] - tx1_i = @view tM[1:dim,dim+1] tx1_j = @view tM[1:dim,dim+2] ty1_i = @view tM[1:dim,dim+3] ty1_j = @view tM[1:dim,dim+4] - @inbounds for idx_ij = 1:dim i,j = tkets[idx_ij] idx_i = div(i,2)+i%2; pn_i = 2-i%2 @@ -739,7 +732,7 @@ function comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) return nothing end -function comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) +function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator Chan2b = Chan2bD.Chan2b m2bs = ret.twobody; x2bs = X.twobody; y2bs = Y.twobody nch = length(Chan2b) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 6ab7486a..2af30bf1 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -1,5 +1,5 @@ """ - imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictMono,d9j,HOBs,dict6j,valencespace,Operators,to; core_generator_type="atan",valence_generator_type="shell-model-atan",denominatorDelta=0.0) + imsrg_main(binfo::basedat,Chan1b,Chan2bD,HFobj,dictMono,d9j,HOBs,dict6j,valencespace,Operators,to; core_generator_type="atan",valence_generator_type="shell-model-atan",denominatorDelta=0.0) # Arguments - `binfo::basedat` struct basedat(nuc::nuclei,sntf::String,hw::Float,emax::Int) @@ -19,7 +19,7 @@ - `valence_generator_type` only the "shell-model-atan" is available - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling """ -function imsrg_main(binfo::basedat,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; +function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; core_generator_type="atan",valence_generator_type="shell-model-atan") dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) @@ -59,7 +59,7 @@ end read_imsrg_parameter!(fn,IMSRGobj) Function to overwrite IMSRGobj from the parameter file `fn`. """ -function read_imsrg_parameter!(fn,IMSRGobj) +function read_imsrg_parameter!(fn::String,IMSRGobj::IMSRGobject) include(fn) if @isdefined(smax); IMSRGobj.smax = smax; end if @isdefined(dsmax); IMSRGobj.dsmax = dsmax; end @@ -99,7 +99,7 @@ end To update dictMonopole pp/pn/nn under H(s=0)/IMSRG H(s) """ -function set_dictMonopole!(dictMonopole,HFobj,H) +function set_dictMonopole!(dictMonopole,HFobj,H) MS = HFobj.modelspace; sps = MS.sps for pnrank =1:3 for key in keys(dictMonopole[pnrank]) @@ -127,7 +127,7 @@ end returns sqrt(norm1b^2 + norm2b^2) """ -function getNorm(O,p_sps,n_sps,Chan2b) +function getNorm(O::Operator,p_sps,n_sps,Chan2b) n1b = getNorm1b(O.onebody,p_sps,n_sps) n2b = getNorm2b(O.twobody,Chan2b) return sqrt(n1b^2+n2b^2) @@ -165,7 +165,7 @@ end returns 2bnorm of the given Operator """ -function getNorm2b(Mat2b,Chan2b,verbose=false) +function getNorm2b(Mat2b::Vector{Matrix{Float64}},Chan2b::Vector{chan2b},verbose=false) tnorm = 0.0 for ch =1:length(Mat2b) J = Chan2b[ch].J @@ -176,11 +176,11 @@ function getNorm2b(Mat2b,Chan2b,verbose=false) return sqrt(tnorm) end """ - calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) + calc_Eta_atan!(HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,Chan2b::Vector{chan2b},dictMono,norms) calc. ``\\eta(s)`` with atan generator """ -function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) +function calc_Eta_atan!(HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,Chan2b::Vector{chan2b},dictMono,norms) MS = HFobj.modelspace sps = MS.sps; p_sps = MS.p_sps; n_sps = MS.n_sps key = zeros(Int64,2) @@ -306,10 +306,9 @@ end """ make_PandyaKets(emax,HFobj) -To prepare "kets" for Pandya transformation. -For ordinary two-body channels, kets like ```|i,j=i;J=odd>``` with ```i={n,l,j,tz}``` are hindered, but necessary for Pandya transformation. +To prepare "kets" for Pandya transformation. For ordinary two-body channels, kets like `|i,j=i;J=odd>` with ``={n,l,j,tz}` are hindered, but necessary for Pandya transformation. """ -function make_PandyaKets(emax,HFobj) +function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) Chan2b_Pandya = chan2b[ ] MS = HFobj.modelspace;sps = MS.sps dim1b = div(length(sps),2) @@ -371,7 +370,7 @@ end constructor of utils for Pandya transformation and others numbers_Pandya:[ch,nKet_cc,nhh,nph] for ich (channel index of Chan2b_Pandya) """ -function prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) +function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) Chan2b = Chan2bD.Chan2b numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,dict_ch2ich = make_PandyaKets(binfo.emax,HFobj) MS = HFobj.modelspace; sps = MS.sps @@ -464,7 +463,7 @@ function lookup_twobody(a,d,c,b,ja,jd,jc,jb,Jtar,lookup,O2b,Chan2b,key6j;verbose return tbme end -function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,PandyaObj,numbers_ch,dict6j,key6j,orientation="N") +function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j,key6j,orientation="N") Chan2b = Chan2bD.Chan2b MS = HFobj.modelspace; sps = MS.sps J_cc = tbc_cc.J @@ -539,7 +538,7 @@ function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) return ji + jj*ofst_unit + jk * ofst_unit^2+ jl* ofst_unit^3 + Jp * ofst_unit^4 end -function IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j, +function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dict6j, core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm @@ -722,7 +721,7 @@ end This may not be used now. """ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, - H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) where Op<:Operator + H0,Hs,ncomm,norms,Chan1b::chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) where Op<:Operator MS = HFobj.modelspace; p_sps =MS.p_sps; n_sps=MS.n_sps Chan2b = Chan2bD.Chan2b maxnormOmega = IMSRGobj.maxnormOmega @@ -813,7 +812,7 @@ end consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,MatOp,to) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,MatOp,to) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 93b4fbe0..e568af25 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -92,11 +92,11 @@ function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) end """ - TMtrans(chiEFTobj,HOBs,to;calc_relcm=false,writesnt=true) + TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;calc_relcm=false,writesnt=true) Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ -function TMtrans(chiEFTobj::ChiralEFTobject,HOBs,to;calc_relcm=false,writesnt=true) +function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;calc_relcm=false,writesnt=true) V12ab = Vrel(chiEFTobj,to) params = chiEFTobj.params dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; @@ -145,7 +145,6 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs,to;calc_relcm=false,writesnt=tr tkeys = [zeros(Int64,4) for i=1:4] key6j = zeros(Int64,5) t5vs=[zeros(Int64,5) for i=1:nthreads()] - ttt = [deepcopy(HOBs) for i=1:nthreads()] @inbounds for ich in eachindex(infos) izz,ip,Jtot,ndim=infos[ich] pnrank = Int(div(izz,2))+2 @@ -153,7 +152,6 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs,to;calc_relcm=false,writesnt=tr vv = zeros(Float64,ndim,ndim) @timeit to "vtrans" @inbounds @threads for i = 1:ndim t5v = t5vs[threadid()] - HOBs = ttt[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] @@ -262,24 +260,22 @@ function red_nabla_l(n1,l1,n2,l2) end """ red_nabla_j(nlj1, nlj2) -returns ```b \\langle j || \\nabla || j_2>``` -Note that ```l_1,l_2``` in `nlj1`&`nlj2` are not doubled. +returns ``b \\langle j || \\nabla || j_2\\rangle`` +Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. """ function red_nabla_j(nlj1, nlj2) - n1, l1, j1 = nlj1 - n2, l2, j2 = nlj2 + n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * wigner6j(Float64,j1//2, 1, j2//2, l2, 1//2, l1) * red_nabla_l(n1,l1,n2,l2) return ret end """ red_nabla_j(nlj1,nlj2,d6j,key6j) -returns ```b \\langle j || \\nabla || j_2>``` -Note that ```l_1,l_2``` in `nlj1`&`nlj2` are not doubled. +returns ``b \\langle j || \\nabla || j_2\\rangle`` +Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. """ function red_nabla_j(nlj1,nlj2,d6j,key6j) - n1, l1, j1 = nlj1 - n2, l2, j2 = nlj2 + n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 if tri_check(j1//2,j2//2,1)==false;return 0.0;end if tri_check(l1,l2,1)==false;return 0.0;end if tri_check(j1//2,1//2,l1)==false;return 0.0;end @@ -313,9 +309,9 @@ end """ kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) -calc. kinetic two-body contribution _J using preallocated 6j Dict, _J +calc. kinetic two-body contribution ``\\langle j_1j_2|| -p_1 p_2/\\hbar\\omega ||j_3j_4\\rangle_J`` using preallocated 6j Dict. """ -function kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) +function kinetic_tb(nljtz1,nljtz2,nljtz3,nljtz4,J,dict6j,d6j_nabla,key6j) n1, l1, j1, tz1 = nljtz1; n2, l2, j2, tz2 = nljtz2 n3, l3, j3, tz3 = nljtz3; n4, l4, j4, tz4 = nljtz4 nlj1 = @view nljtz1[1:3] @@ -492,11 +488,8 @@ end Function to calculate V in pn-formalism: ```math -\\langle a,b;JTz|V| c,d;JTz \\rangle -= N_{ab} N_{cd} -\\sum_{\\Lambda S \\Lambda' S'} \\sum_{n\\ell N L}\\sum_{n'\\ell' N' L'} -\\sum_{J_\\mathrm{rel}J'_\\mathrm{rel}} -[\\Lambda][\\Lambda'] \\hat{S}\\hat{S'} \\hat{J}_\\mathrm{rel}\\hat{J}'_\\mathrm{rel} +\\langle ab;JTz|V| cd;JTz \\rangle = N_{ab} N_{cd} \\sum_{\\Lambda S \\Lambda' S'} \\sum_{n\\ell N L}\\sum_{n'\\ell' N' L'} +\\sum_{J_\\mathrm{rel}J'_\\mathrm{rel}} [\\Lambda][\\Lambda'] \\hat{S}\\hat{S'} \\hat{J}_\\mathrm{rel}\\hat{J}'_\\mathrm{rel} \\hat{j}_a \\hat{j}_b \\hat{j}_c \\hat{j}_d (-1)^{\\ell + S + J_\\mathrm{rel} + L} (-1)^{\\ell' + S' + J'_\\mathrm{rel} + L'} \\langle n N [ (\\ell L)\\Lambda S] J| n_a n_b [ (\\ell_a \\ell_b)\\Lambda (\\tfrac{1}{2}\\tfrac{1}{2})S ]J \\rangle_{d=1} @@ -508,7 +501,7 @@ Function to calculate V in pn-formalism: \\langle n\\ell S J_\\mathrm{rel} T|V_\\mathrm{NN}|n'\\ell' S' J'_\\mathrm{rel} T\\rangle ``` """ -function vtrans(chiEFTobj::ChiralEFTobject,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) +function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch ret = 0.0 na,la,jda = nljsnt[ia]; nb,lb,jdb = nljsnt[ib] @@ -605,7 +598,7 @@ end return 6j/9j dict: for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,`lb`,`njb`,`lam`] """ -function prepareX9U6(Nrmax;to=nothing) +function prepareX9U6(Nrmax::Int;to=nothing) jrange = max(Nrmax+1,2*jmax+2) X9 = [ [ Dict{Vector{Int64},Float64}() for J=0:jrange ] for S=0:1] jrmax = jmax @@ -890,7 +883,7 @@ The phase can be calculated via the symmetry property of HOB: = (-1)^{\\Lambda-L}(-1)^{\\Lambda-\\ell_2} <>_{\\Lambda,d} ``` """ -function get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) +function get_HOB(HOBs::Dict{Int64, Dict{Int64,Float64}},Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) Kr=2*Nr+Lr; Kc=2*Nc+Lc; Ka=2*Na+La; Kb=2*Nb+Lb if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam return 0.0 @@ -1106,7 +1099,7 @@ j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 ``` are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. """ -function PreCalc6j(emax,only_halfinteger=false) +function PreCalc6j(emax::Int,only_halfinteger=false) Jmax = maximum([4,2*emax+1]) d6j = [ Dict{Int64,Float64}() for i=0:Jmax] d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 235f7a6c..72369007 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -654,7 +654,7 @@ end empirical formula for harmonis oscillator parameter hw by mass number A fnum=2: for sd-shell, Ref. J. Blomqvist and A. Molinari, Nucl. Phys. A106, 545 (1968). """ -function hw_formula(A,fnum) +function hw_formula(A::Int,fnum::Int) hw = 0.0 if fnum == 2 hw = 45.0 * (A^(-1.0/3.0)) -25.0 * (A^(-2.0/3.0)) diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 16219e3b..546e1310 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -129,16 +129,12 @@ end - `wr::Vector{Float64}` weights vector for Gauss-Legendre quadrature - `dict6j::Vector{Dict{Int64, Float64}}` dictionary of Wigner-6j symbols, `dict6j[totalJ][integer_key6j]` = ```math -\\begin{Bmatrix} -j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p -\\end{Bmatrix} +\\begin{Bmatrix} j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p \\end{Bmatrix} ``` where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_c,j_d,J_p``. - `d6j_nabla::Dict{Vector{Int64}, Float64}` dict. for Talmi-Moshinsky transformation `d6j_nabla[[ja,jb,l2,l1,0]]` = ```math -\\begin{Bmatrix} -j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 -\\end{Bmatrix} +\\begin{Bmatrix} j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 \\end{Bmatrix} ``` - `d6j_int::Vector{Dict{Int64, Float64}}` dict. of Wigner-6j used for HOBs in HF-MBPT/IMSRG. - `Rnl::Array{Float64,3}` arrays for radial functions @@ -388,9 +384,9 @@ end write tbme in myg/snt(snt.bin) format """ -function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) - tbme_fmt = chiEFTobj.tbme_fmt - target_nlj = chiEFTobj.target_nlj +function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) + tbme_fmt = params.tbme_fmt + target_nlj = params.target_nlj @inbounds for i = 1:ndim iza,ia,izb,ib = izs[i] @@ -468,7 +464,7 @@ function write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6 return nothing end -function select_io(MPIcomm,optimizer,nucs;use_stdout=false,fn="") +function select_io(MPIcomm::Bool,optimizer::String,nucs;use_stdout=false,fn="") io = stdout if MPIcomm @assert optimizer == "MCMC" "when using MPI for make_chiEFTint function, optimizer should be \"MCMC\"" @@ -485,7 +481,7 @@ function select_io(MPIcomm,optimizer,nucs;use_stdout=false,fn="") return io end -function write_spes(chiEFTobj,io,nljsnt,lp,nTBME,nljdict;bin=false) +function write_spes(chiEFTobj::chiEFTparams,io,nljsnt,lp,nTBME,nljdict;bin=false) hw = chiEFTobj.hw target_nlj = chiEFTobj.target_nlj ## header part @@ -637,8 +633,7 @@ end """ print_vec(s,v;ine=false) -function to make println(stdout) more readable. -This is usuful for debug. +function to print float vectors more readable. This is usuful for debug. """ function print_vec(s,v,io=stdout;ine=false) s *= " " diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 14583fe6..c169c1c4 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -76,7 +76,7 @@ struct chan2b end """ -struct `chan2bD` +struct `Chan2bD` # Fields - `Chan2b::Vector{chan2b}` array of chan2b (ch=1,...,nchan) - `dict_ch_JPT::Dict{Vector{Int64},VdictCh}` dict to get VdictCh by given key `[J,prty,T]` From db6af0112ea300a82f7987426210651cfbb47ad0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 09:13:26 +0900 Subject: [PATCH 054/269] modification on docs&docstring --- docs/src/howtouse.md | 7 ++--- src/chiEFTint/angmom_algebra.jl | 4 +-- src/chiEFTint/eff3nf.jl | 6 ++-- src/chiEFTint/main_chiEFTint.jl | 2 +- src/chiEFTint/pionexchange.jl | 4 +-- src/chiEFTint/renorm.jl | 11 ++++---- src/chiEFTint/struct_const_io.jl | 48 +++++++++++++++++++++++--------- src/hartreefock.jl/io_input.jl | 9 ++---- 8 files changed, 54 insertions(+), 37 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 2cb24792..42e949bf 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -4,8 +4,8 @@ In this page, we explain the main interfaces of NuclearToolkit.jl with sample co ## Generate Chiral EFT potentials -The [ChiEFTint](@ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. -A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](@Optional parameters) page for more details. +The [ChiEFTint](ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. +A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](parameters) page for more details. The main API is `make_chiEFTint()` and the sample code is given below. ```julia @@ -43,7 +43,7 @@ When working on a working node w/o permissions to access `~/`, overwrite the `JU ## HF-MBPT calculations -You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](../HartreeFock) is the main interface. +You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](HartreeFock) is the main interface. You must specify target nuclei, snt file (generated by chiEFTint), harmonic oscillator parameter `hw`, model space size `emax`. @@ -95,7 +95,6 @@ nucs = ["Mg24"] hf_main(nucs,sntf,hw,emax;doIMSRG=true,core=core,ref="nucl",vspace="sd-shell") ``` - ## valence shell-model calculations You need to specify the effective interaction (in snt format), number of eigenvalues, and target total J diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index e568af25..07c0fddc 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -92,11 +92,11 @@ function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) end """ - TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;calc_relcm=false,writesnt=true) + TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;writesnt=true) Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ -function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;calc_relcm=false,writesnt=true) +function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;writesnt=true) V12ab = Vrel(chiEFTobj,to) params = chiEFTobj.params dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index c63cf107..4e5abfb7 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -77,7 +77,7 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) for pnrank =1:3 tdict = dict_pwch[pnrank] #MN = Ms[pnrank]#;dwn = 1.0/MN;sq_dwn=dwn^2 - itt = itts[pnrank] + itt = 2 *(pnrank -2) @views tllsj[1:nthreads()][1] .= itt @inbounds for J=0:jmax lsj = lsjs[J+1] @@ -132,8 +132,8 @@ end """ prep_QWs(chiEFTobj,xr,ts,ws) -returns struct `QWs`, second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. -Note that QWs.QLdict is also used in OPEP to avoid redundant calculations. +returns struct `QLs`, second kind Legendre functions, Eqs.(B1)-(B5) in [Kohno2013]. +Note that QLs.QLdict is also used in OPEP to avoid redundant calculations. Reference: [Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) """ function prep_QWs(chiEFTobj,xr,ts,ws) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 72369007..ef8acbd0 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -371,7 +371,7 @@ calc. NN-potential for momentum mesh points """ function calc_Vmom!(params::chiEFTparams,pnrank,V12mom,tdict,xr,LEC,LEC2,l,lp,S,J,pfunc,n_reg,to;is_3nf=false) n_mesh = params.n_mesh - itt = itts[pnrank]; MN = Ms[pnrank]; dwn = 1.0/MN + itt = 2 *(pnrank -2); MN = Ms[pnrank]; dwn = 1.0/MN V12idx = get(tdict,[itt,lp,l,S,J],-1) if V12idx == -1;return nothing;end V = V12mom[V12idx] diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 0e2e90fe..971a23ce 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -21,7 +21,7 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) MN = Ms[pnrank];dwn = 1.0/MN;sq_dwn=dwn^2 fff = pi / ((2*pi)^3 * MN^2) coeff = -(MN*gA/(2*Fpi))^2 - itt = itts[pnrank] + itt = 2 *(pnrank -2) tllsj[1] = itt @inbounds for J=0:jmax lsj = lsjs[J+1] @@ -261,7 +261,7 @@ function tpe(chiEFTobj,to) tmpLECs["r_d145"] = r_d145 tmpLECs["r_e14"] = r_e14 tmpLECs["r_e17"] = r_e17 - itt = itts[pnrank] + itt = 2 *(pnrank -2) tllsj[1] = itt tllsj_para = [ deepcopy(tllsj) for i=1:nthre] LamSFR_nd = chiEFTobj.params.LambdaSFR * dwn diff --git a/src/chiEFTint/renorm.jl b/src/chiEFTint/renorm.jl index 5fb113eb..08757068 100644 --- a/src/chiEFTint/renorm.jl +++ b/src/chiEFTint/renorm.jl @@ -70,7 +70,7 @@ function SRG(chiEFTobj,to) sH[i,i] += (x *hc)^2 / (2*rmass) end if norm(sH-sH',Inf) > 1.e-6; println(" norm(sH-sH') ", norm(sH-sH',Inf));end - srg_tr(sH,sT,sHt,sV,seta,tR,sSRG,face,ds,numit,to) + srg_RK4(sH,sT,sHt,sV,seta,tR,sSRG,face,ds,numit,to) ## overwrite V12 for (i,x) in enumerate(xr_fm) for (j,y) in enumerate(xr_fm) @@ -94,7 +94,7 @@ function SRG(chiEFTobj,to) T[i,i] = T[n_mesh+i,n_mesh+i] = (x *hc)^2 / (2*rmass) end H .= V;H .+= T - srg_tr(H,T,Ht,V,eta,R,sSRG,face,ds,numit,to) + srg_RK4(H,T,Ht,V,eta,R,sSRG,face,ds,numit,to) H .= V; H .-= T # Veff = H(s) - T # H is reused as Veff for (i,x) in enumerate(xr_fm) for (j,y) in enumerate(xr_fm) @@ -144,12 +144,11 @@ function RKstep_mul(T,Ho,eta,R,faceta,fRK,Ht) end """ - srg_tr(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to; r_err=1.e-8,a_err=1.e-8,tol=1.e-6) + srg_RK4(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to; r_err=1.e-8,a_err=1.e-8,tol=1.e-6) -to carry out SRG transformation +to carry out SRG transformation with RK4 """ -function srg_tr(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to; - r_err=1.e-8,a_err=1.e-8,tol=1.e-6) +function srg_RK4(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to;r_err=1.e-8,a_err=1.e-8,tol=1.e-6) Hs .= Ho Ht .= Hs for it = 1:numit diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 546e1310..fc92573c 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -1,9 +1,5 @@ const chara_L = ["S","P","D","F","G","H","I","J","K","L","M","N"] const chara_l = ["s","p","d","f","g","h","i","j","k","l","m","n"] -chara_SLJ(S,L,J) = "{}^"*ifelse(S==0,"1","3")*chara_L[L+1]*"_{"*string(J)*"}" -delta(a,b) = ifelse(a==b,1.0,0.0) -hat(a) = sqrt(2.0*a+1.0) - const jmax = 6 const lmax = jmax +1 const lcmax = jmax + 1 @@ -12,7 +8,6 @@ const Mn = 939.565420 const Mm = (Mp+Mn)/2 const Ms = [Mp,Mm,Mn] const Lambchi = 500 # cutoff Lambda -const itts = [-2,0,2] const hc = 197.327053 const gA = -1.29 const Fpi = 92.4 @@ -25,15 +20,21 @@ const mpis = [139.5702,134.9766,139.5702] const fsalpha = 7.2973525693* 1.e-3 #fine structure const. const l2l = [ wigner3j(Float64,l,2,l,0,0,0) for l=0:8] const l2lnd =[[ wigner3j(Float64,l1,2,l2,0,0,0) for l2=0:8] for l1=0:8] - const nuclist = [ "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", - "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og" ] + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] +chara_SLJ(S,L,J) = "{}^"*ifelse(S==0,"1","3")*chara_L[L+1]*"_{"*string(J)*"}" +delta(a,b) = ifelse(a==b,1.0,0.0) +hat(a) = sqrt(2.0*a+1.0) +""" + QLs +second kind Legendre functions needed for pion exchange contributions +""" struct QLs QL0s::Vector{Matrix{Float64}} QWL2s::Vector{Matrix{Float64}} @@ -44,12 +45,20 @@ struct QLs ndQW2s::Vector{Vector{Matrix{Float64}}} QLdict::Vector{Dict{Float64,Float64}} end +""" + Fis_2n3n +Struct to store F-integrals for 2n3n contributions, Eqs.(A13)-(A16) in [Kohno2013]. +""" struct Fis_2n3n F0s::Vector{Float64} F1s::Vector{Float64} F2s::Vector{Float64} F3s::Vector{Float64} end +""" + wsyms_j1_1or2 +Struct to store Wigner symbols with some special cases for 2n3n. +""" struct wsyms_j1_1or2 cg1s::Matrix{Float64} cg2s::Matrix{Float64} @@ -58,12 +67,20 @@ struct wsyms_j1_1or2 d6_222::Array{Float64,3} d9_12::Array{Float64,4} end +""" + util_2n3n +Struct to utilize `Fis_2n3n`,`QLs`,`wsyms_j1_1or2` structs. +""" struct util_2n3n Fis::Fis_2n3n QWs::QLs wsyms::wsyms_j1_1or2 end - +""" + LECs +Struct to store low energy constants (LECs). +Since the vector-form is usuful for sampling, dictonaries `idxs`&`dLECs` are defined to get idx from string and vice versa. +""" struct LECs vals::Vector{Float64} idxs::Dict{String,Int64} @@ -266,9 +283,14 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) params.LambdaSFR = ifelse(pottype=="emn500n4lo",700.0,650.0) end if @isdefined(BetaCM); params.BetaCM = BetaCM; end - if params.pottype =="emn500n4lo"; @assert params.chi_order <=4 "chi_order must be <= 4 for pottype=emn500n4lo" ;end - if params.pottype =="emn500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=emn500n3lo" ;end - if params.pottype =="em500n3lo"; @assert params.chi_order <=3 "chi_order must be <= 3 for pottype=em500n3lo" ;end + if params.pottype =="emn500n4lo" && params.chi_order>4 + params.chi_order=4 + println("chi_order must be <= 4 for pottype=emn500n4lo, chi_order=4 will be used.") + end + if (params.pottype =="emn500n3lo" || params.pottype =="em500n3lo") && params.chi_order > 3 + println("chi_order must be <= 3 for pottype=emn500n3lo or em500n3lo, chi_order=3 will be used") + params.chi_order=4 + end if io != nothing println(io,"--- chiEFTparameters used ---") for fieldname in fieldnames(typeof(params)) @@ -603,7 +625,7 @@ end """ function write_vmom(xr,V12mom,tdict,pnrank,llpSJ_s;label="") tx1d="" - itt = itts[pnrank] + itt = 2 *(pnrank -2) for i= 1:n_mesh x = xr[i] for j = 1:n_mesh @@ -656,7 +678,7 @@ plot nn potential in partial wave over relative momentum space function momplot(xr,V12mom,tdict,pnrank,llpSJ_s;ctext="",fpath="") tfdat = [] if fpath != ""; xf,yfs = compfdat(fpath); end - itt = itts[pnrank] + itt = 2 *(pnrank -2) tv = zeros(Float64,n_mesh) for vidx = 1:7 l,lp,S,J= llpSJ_s[vidx] diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 3438df30..fe476037 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -212,9 +212,6 @@ end make_sps_from_pnsps(p_sps,n_sps,Chan1b) construct `sps` from `p_sps` and `n_sps` - -It may be better to unify the rule whther sps to be constructed "referring" or "copying" p_sps/n_sps. -(For now it does not matter.) """ function make_sps_from_pnsps(p_sps,n_sps,Chan1b) dict_snt2ms = Chan1b.snt2ms; dict_ms2snt = Chan1b.ms2snt @@ -449,7 +446,7 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) end end Chan1b = def_chan1b(dim1b,sps,dicts1b) - Chan2bD,Gamma,maxnpq,V2 = def_chan2b(binfo,dicts,sps,Chan1b) + Chan2bD,Gamma,maxnpq,V2 = def_chan2b(binfo,dicts,sps) dictsnt = dictSnt(dictTBMEs,dictMonopole) Hamil = Operator([0.0],[p1b,n1b],V2,true,false) return Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq @@ -525,10 +522,10 @@ function def_chan1b(dim1b,sps,dicts1b) end """ - def_chan2b(binfo,dicts,sps,Chan1b) + def_chan2b(binfo,dicts,sps) define two-body utils and returns them as `Chan2bD` struct """ -function def_chan2b(binfo,dicts,sps,Chan1b) +function def_chan2b(binfo,dicts,sps) Anum = binfo.nuc.Aref; emax = binfo.emax Jmax = 2*emax+1 dim1b = div(length(sps),2) From 9caca496db9b9e7023d2978d6d2efb9eacac13d2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 09:25:01 +0900 Subject: [PATCH 055/269] doc fixed --- docs/src/howtouse.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 42e949bf..ce55c56e 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -4,8 +4,8 @@ In this page, we explain the main interfaces of NuclearToolkit.jl with sample co ## Generate Chiral EFT potentials -The [ChiEFTint](ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. -A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](parameters) page for more details. +The [ChiEFTint](../ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. +A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](../parameters) page for more details. The main API is `make_chiEFTint()` and the sample code is given below. ```julia @@ -43,7 +43,7 @@ When working on a working node w/o permissions to access `~/`, overwrite the `JU ## HF-MBPT calculations -You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](HartreeFock) is the main interface. +You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](../HartreeFock) is the main interface. You must specify target nuclei, snt file (generated by chiEFTint), harmonic oscillator parameter `hw`, model space size `emax`. From 377b7795713e4d8c19a7a8f4e0ae5f25623b39ba Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 10:21:18 +0900 Subject: [PATCH 056/269] api&docs are modified from v0.1 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index b5f8bf2b..8fde510e 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.1.4" +version = "0.2.0" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From a8b3b342f07182c8410c59c7080c5ad5e7ca9512 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 10:31:40 +0900 Subject: [PATCH 057/269] doc fixed --- docs/src/howtouse.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index ce55c56e..6d2c8a34 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -88,11 +88,11 @@ nucs = ["Mg24"] sntf = "path_to_your.snt" #1). derivation of sd-shell interaction on top of the 16O core w/o target/ensemble normal ordering -hf_main(nucs,sntf,hw,emax;doIMSRG=true,core=core,ref="core",vspace="sd-shell") +hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="core",valencespace=["sd-shell"]) #2). derivation of sd-shell interaction on top of the 16O core w/ target/ensemble normal ordering nucs = ["Mg24"] -hf_main(nucs,sntf,hw,emax;doIMSRG=true,core=core,ref="nucl",vspace="sd-shell") +hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nucl",valencespace=["sd-shell"]) ``` ## valence shell-model calculations From 6ef35b43d60634a4d29b1b1cbfb4208de8349ff0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 10:52:03 +0900 Subject: [PATCH 058/269] mpitest fixed --- test/Project.toml | 13 +++++++++++++ test/mpirun_test.jl | 6 ++++-- 2 files changed, 17 insertions(+), 2 deletions(-) diff --git a/test/Project.toml b/test/Project.toml index 0c363327..3b9129cb 100644 --- a/test/Project.toml +++ b/test/Project.toml @@ -1,2 +1,15 @@ [deps] Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" +Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" +Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" +LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" +LatinHypercubeSampling = "a5e1c1ea-c99a-51d3-a14d-a9a37257b02d" +LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" +MPI = "da04e1cc-30fd-572f-bb4f-1f8673147195" +Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" +Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" +SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b" +Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" +TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" +WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" \ No newline at end of file diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index 53f417d2..538efdd5 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,5 +1,7 @@ -import Pkg; Pkg.add("NuclearToolkit") -using NuclearToolkit +# import Pkg; Pkg.add("NuclearToolkit") +# using NuclearToolkit +include("../src/NuclearToolkit.jl") +using .NuclearToolkit using Test @testset "NuclearToolkit.jl" begin From 178703dc77d6011383736e68644501b6f63319c8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 10:55:05 +0900 Subject: [PATCH 059/269] mpirun fixed? --- test/mpirun_test.jl | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index 538efdd5..6daf9a41 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,6 +1,5 @@ -# import Pkg; Pkg.add("NuclearToolkit") -# using NuclearToolkit -include("../src/NuclearToolkit.jl") +import Pkg; Pkg.add("NuclearToolkit") +using NuclearToolkit using .NuclearToolkit using Test From d0a0311c0afcd1d5e0dd7974a5128ed3343f6bc1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Mon, 26 Sep 2022 11:02:53 +0900 Subject: [PATCH 060/269] docs&mpirun_test fixed --- Project.toml | 2 +- docs/src/howtouse.md | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/Project.toml b/Project.toml index 8fde510e..d14ac965 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.0" +version = "0.2.1" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 6d2c8a34..d3df1cd2 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -35,7 +35,7 @@ make_chiEFTint(;itnum=500,nucs=["O16"],optimizer="MCMC",MPIcomm=true) Then, you can run with, e.g., 20 nodes: ``` -mpirun -np 20 mpisample.jl +mpirun -np 20 PATH_TO_JULIA/julia mpisample.jl ``` When working on a working node w/o permissions to access `~/`, overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. From ce97e46985aa1f7c7858d26a5c98a25561dbfdd9 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 09:25:55 +0900 Subject: [PATCH 061/269] DOI added to arXiv preprints --- docs/src/howtouse.md | 4 ++-- paper/paper.bib | 16 ++++++++++++---- 2 files changed, 14 insertions(+), 6 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index d3df1cd2..d6634b9a 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -88,11 +88,11 @@ nucs = ["Mg24"] sntf = "path_to_your.snt" #1). derivation of sd-shell interaction on top of the 16O core w/o target/ensemble normal ordering -hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="core",valencespace=["sd-shell"]) +hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="core",valencespace=vspace) #2). derivation of sd-shell interaction on top of the 16O core w/ target/ensemble normal ordering nucs = ["Mg24"] -hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nucl",valencespace=["sd-shell"]) +hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nucl",valencespace=vspace) ``` ## valence shell-model calculations diff --git a/paper/paper.bib b/paper/paper.bib index e035a840..9d747eb7 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -3,14 +3,18 @@ @article{Bezanson2012 title={{J}ulia: A fast dynamic language for technical computing}, author={Bezanson, Jeff and Karpinski, Stefan and Shah, Viral B and Edelman, Alan}, journal={arXiv preprint arXiv:1209.5145}, - year={2012} + year={2012}, + doi = {10.48550/ARXIV.1209.5145}, + url = {https://arxiv.org/abs/1209.5145}, } @article{SY2n3n, title={Exploring medium mass nuclei using effective chiral nucleon-nucleon interactions}, author={Yoshida, Sota}, journal={arXiv preprint arXiv:2208.02464}, - year={2022} + year={2022}, + doi = {10.48550/ARXIV.2208.02464}, + url = {https://arxiv.org/abs/2208.02464}, } @article{BrownRev, @@ -190,7 +194,9 @@ @misc{BIGSTICK2 Author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, Year = {2018}, -Eprint = {arXiv:1801.08432}, +journal={arXiv preprint arXiv:1801.08432}, +doi = {10.48550/ARXIV.1801.08432}, +url = {https://arxiv.org/abs/1801.08432} } @article{NuShellX, title = "The Shell-Model Code NuShellX@MSU", @@ -206,7 +212,9 @@ @misc{KSHELL1 Author = {Noritaka Shimizu}, Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, Year = {2013}, -Eprint = {arXiv:1310.5431} +journal = {arXiv preprint arXiv:1310.5431} +doi = {10.48550/ARXIV.1310.5431}, +url = {https://arxiv.org/abs/1310.5431}, } @article{KSHELL2, title = "Thick-restart block Lanczos method for large-scale shell-model calculations", From 9ab97a84157cd71ef4ecd0be4bf8b01b08851218 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 09:41:09 +0900 Subject: [PATCH 062/269] fixed paper.bib --- paper/paper.bib | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index 9d747eb7..e6a014ad 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -5,7 +5,7 @@ @article{Bezanson2012 journal={arXiv preprint arXiv:1209.5145}, year={2012}, doi = {10.48550/ARXIV.1209.5145}, - url = {https://arxiv.org/abs/1209.5145}, + url = {https://arxiv.org/abs/1209.5145} } @article{SY2n3n, @@ -14,7 +14,7 @@ @article{SY2n3n journal={arXiv preprint arXiv:2208.02464}, year={2022}, doi = {10.48550/ARXIV.2208.02464}, - url = {https://arxiv.org/abs/2208.02464}, + url = {https://arxiv.org/abs/2208.02464} } @article{BrownRev, @@ -212,7 +212,7 @@ @misc{KSHELL1 Author = {Noritaka Shimizu}, Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, Year = {2013}, -journal = {arXiv preprint arXiv:1310.5431} +journal = {arXiv preprint arXiv:1310.5431}, doi = {10.48550/ARXIV.1310.5431}, url = {https://arxiv.org/abs/1310.5431}, } From 0781b7c4d680b7ca43f8b4353c5fbe65a877e4c8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 09:45:38 +0900 Subject: [PATCH 063/269] fixed paper.bib --- paper/paper.bib | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index e6a014ad..cb1b7fe6 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -4,7 +4,7 @@ @article{Bezanson2012 author={Bezanson, Jeff and Karpinski, Stefan and Shah, Viral B and Edelman, Alan}, journal={arXiv preprint arXiv:1209.5145}, year={2012}, - doi = {10.48550/ARXIV.1209.5145}, + doi = {10.48550/arXiv.1209.5145}, url = {https://arxiv.org/abs/1209.5145} } @@ -13,7 +13,7 @@ @article{SY2n3n author={Yoshida, Sota}, journal={arXiv preprint arXiv:2208.02464}, year={2022}, - doi = {10.48550/ARXIV.2208.02464}, + doi = {10.48550/arXiv.2208.02464}, url = {https://arxiv.org/abs/2208.02464} } @@ -195,7 +195,7 @@ @misc{BIGSTICK2 Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, Year = {2018}, journal={arXiv preprint arXiv:1801.08432}, -doi = {10.48550/ARXIV.1801.08432}, +doi = {10.48550/arXiv.1801.08432}, url = {https://arxiv.org/abs/1801.08432} } @article{NuShellX, @@ -213,7 +213,7 @@ @misc{KSHELL1 Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, Year = {2013}, journal = {arXiv preprint arXiv:1310.5431}, -doi = {10.48550/ARXIV.1310.5431}, +doi = {10.48550/arXiv.1310.5431}, url = {https://arxiv.org/abs/1310.5431}, } @article{KSHELL2, From bc084ddbf5e37cc743dd35d158978497283c0c8f Mon Sep 17 00:00:00 2001 From: CompatHelper Julia Date: Tue, 4 Oct 2022 00:54:48 +0000 Subject: [PATCH 064/269] CompatHelper: bump compat for MPI to 0.20, (keep existing compat) --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index d14ac965..7b66dd9e 100644 --- a/Project.toml +++ b/Project.toml @@ -23,7 +23,7 @@ Combinatorics = "1" Glob = "1" LaTeXStrings = "1" LatinHypercubeSampling = "1.8" -MPI = "0.19" +MPI = "0.19, 0.20" SpecialFunctions = "1.8, 2" StatsBase = "0.33" TimerOutputs = "0.5" From 8b72c87f7598402b987936a1adc13f95c0050e82 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 10:00:16 +0900 Subject: [PATCH 065/269] fixed paper.bib --- paper/paper.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index ae745627..fefa72f9 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -27,15 +27,15 @@ It can therefore be difficult to familiarize oneself with the technical details # Statement of need ``NuclearToolkit.jl`` provides self-contained codes for nuclear physics covering from nuclear forces to various nuclear many-body methods. -Users can generate nucleon-nucleon (NN) potentials based on chiral effective field theory [@EMrev1,@EMrev2,@LENPICrev1,@LENPICrev2] and use them in many-body methods such as Hartree-Fock many-body perturbation theory (which is well known as Møller–Plesset method in the community of chemistry) [@ShavittBartlett2009], in-medium similarity renormalization group (IM-SRG) [@StrobergRev19], and valence shell model (configuration interaction method) [@BrownRev,@CourierRev,@OtsukaRev]. +Users can generate nucleon-nucleon (NN) potentials based on chiral effective field theory [@EMrev1;@EMrev2;@LENPICrev1;@LENPICrev2] and use them in many-body methods such as Hartree-Fock many-body perturbation theory (which is well known as Møller–Plesset method in the community of chemistry) [@ShavittBartlett2009], in-medium similarity renormalization group (IM-SRG) [@StrobergRev19], and valence shell model (configuration interaction method) [@BrownRev;@CourierRev;@OtsukaRev]. In nuclear physics community, many public codes are already available. -Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1,@BIGSTICK2], and KSHELL [@KSHELL1,@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. +Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. People are using those various codes, which are typically written in FORTRAN/Fortran, C++, etc., and call them in their homemade shell or Python scripts. `NuclearToolkit.jl`, which is not a wrapper of those existing codes, provides a new interface that combines these various methods into one and works on both laptops and supercomputers in almost the same way. That is achieved by high readability and portability of Julia language[@Bezanson2012]. -This code has been used in previous works [@PTEPSY,@SY2n3n] +This code has been used in previous works [@PTEPSY;@SY2n3n] # Acknowledgements From 174aa012d8626105a5a94d80f883cb8b7a26e1cf Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 10:12:36 +0900 Subject: [PATCH 066/269] fixed paper.bib --- paper/paper.bib | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index cb1b7fe6..06dff34f 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -177,6 +177,7 @@ @ARTICLE{ANTOINE adsurl = {https://ui.adsabs.harvard.edu/abs/1999AcPPB..30..705C}, adsnote = {Provided by the SAO/NASA Astrophysics Data System} } + @article{BIGSTICK, title = {Factorization in large-scale many-body calculations}, journal = {Computer Physics Communications}, @@ -185,16 +186,15 @@ @article{BIGSTICK pages = {2761-2774}, year = {2013}, issn = {0010-4655}, -doi = {https://doi.org/10.1016/j.cpc.2013.07.022}, -url = {https://www.sciencedirect.com/science/article/pii/S0010465513002518}, author = {Calvin W. Johnson and W. Erich Ormand and Plamen G. Krastev}, -keywords = {Shell model, Configuration interaction, Many-body} +doi = {10.1016/j.cpc.2013.07.022}, +url = {https://www.sciencedirect.com/science/article/pii/S0010465513002518}, } @misc{BIGSTICK2, -Author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, -Year = {2018}, -journal={arXiv preprint arXiv:1801.08432}, +year = {2018}, +journal = {arXiv preprint arXiv:1801.08432}, +author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, doi = {10.48550/arXiv.1801.08432}, url = {https://arxiv.org/abs/1801.08432} } From dcc101d38140e77b45b60915f8b9b49986a7aa02 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 11:08:32 +0900 Subject: [PATCH 067/269] add draft-pdf.yml --- .github/workflows/draft-pdf.yml | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 .github/workflows/draft-pdf.yml diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml new file mode 100644 index 00000000..db558c25 --- /dev/null +++ b/.github/workflows/draft-pdf.yml @@ -0,0 +1,23 @@ +on: [push] + +jobs: + paper: + runs-on: ubuntu-latest + name: Paper Draft + steps: + - name: Checkout + uses: actions/checkout@v2 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: paper/paper.md + - name: Upload + uses: actions/upload-artifact@v1 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: paper/paper.pdf \ No newline at end of file From 9deff5ef3cc56bdcf40446168b6369e3e884cff4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 11:27:44 +0900 Subject: [PATCH 068/269] bib test fixed --- paper/paper.bib | 2 +- paper/paper.bib~ | 237 ++++++++++++++++++++++++++++++++++++++++++++++ test/runtests.jl | 2 +- test/runtests.jl~ | 59 ++++++++++++ 4 files changed, 298 insertions(+), 2 deletions(-) create mode 100644 paper/paper.bib~ create mode 100644 test/runtests.jl~ diff --git a/paper/paper.bib b/paper/paper.bib index 06dff34f..f241d72f 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -178,7 +178,7 @@ @ARTICLE{ANTOINE adsnote = {Provided by the SAO/NASA Astrophysics Data System} } -@article{BIGSTICK, +@article{BIGSTICK1, title = {Factorization in large-scale many-body calculations}, journal = {Computer Physics Communications}, volume = {184}, diff --git a/paper/paper.bib~ b/paper/paper.bib~ new file mode 100644 index 00000000..06dff34f --- /dev/null +++ b/paper/paper.bib~ @@ -0,0 +1,237 @@ + +@article{Bezanson2012, + title={{J}ulia: A fast dynamic language for technical computing}, + author={Bezanson, Jeff and Karpinski, Stefan and Shah, Viral B and Edelman, Alan}, + journal={arXiv preprint arXiv:1209.5145}, + year={2012}, + doi = {10.48550/arXiv.1209.5145}, + url = {https://arxiv.org/abs/1209.5145} +} + +@article{SY2n3n, + title={Exploring medium mass nuclei using effective chiral nucleon-nucleon interactions}, + author={Yoshida, Sota}, + journal={arXiv preprint arXiv:2208.02464}, + year={2022}, + doi = {10.48550/arXiv.2208.02464}, + url = {https://arxiv.org/abs/2208.02464} +} + +@article{BrownRev, +title = "The nuclear shell model towards the drip lines", +journal = "Progress in Particle and Nuclear Physics", +volume = "47", +number = "2", +pages = "517 - 599", +year = "2001", +issn = "0146-6410", +doi = "https://doi.org/10.1016/S0146-6410(01)00159-4", +url = "http://www.sciencedirect.com/science/article/pii/S0146641001001594", +author = {B A Brown} +} +@article{CaurierRev, + title = {The shell model as a unified view of nuclear structure}, + author = {Caurier, E. and Mart\'{\i}nez-Pinedo, G. and Nowacki, F. and Poves, A. and Zuker, A. P.}, + journal = {Rev. Mod. Phys.}, + volume = {77}, + issue = {2}, + pages = {427--488}, + numpages = {0}, + year = {2005}, + month = {Jun}, + publisher = {American Physical Society}, + doi = {10.1103/RevModPhys.77.427}, + url = {https://link.aps.org/doi/10.1103/RevModPhys.77.427} +} + +@article{OtsukaRev, + title = {Evolution of shell structure in exotic nuclei}, + author = {Otsuka, Takaharu and Gade, Alexandra and Sorlin, Olivier and Suzuki, Toshio and Utsuno, Yutaka}, + journal = {Rev. Mod. Phys.}, + volume = {92}, + issue = {1}, + pages = {015002}, + numpages = {52}, + year = {2020}, + month = {Mar}, + publisher = {American Physical Society}, + doi = {10.1103/RevModPhys.92.015002}, + url = {https://link.aps.org/doi/10.1103/RevModPhys.92.015002} +} + +@article{StrobergRev19, +author = {Stroberg, S. Ragnar and Hergert, Heiko and Bogner, Scott K. and Holt, Jason D.}, +title = {Nonempirical Interactions for the Nuclear Shell Model: An Update}, +journal = {Annual Review of Nuclear and Particle Science}, +volume = {69}, +number = {1}, +pages = {307-362}, +year = {2019}, +doi = {10.1146/annurev-nucl-101917-021120} +} + +@article{EMrev1, +title = "Chiral effective field theory and nuclear forces ", +journal = "Phys. Rept.", +volume = "503", +number = "1", +pages = "1 - 75", +year = "2011", +note = "", +issn = "0370-1573", +doi = "10.1016/j.physrep.2011.02.001", +url = "http://www.sciencedirect.com/science/article/pii/S0370157311000457", +author = "R. Machleidt and D.R. Entem", +keywords = "Low-energy QCD", +keywords = "Effective field theory", +keywords = "Chiral perturbation theory", +keywords = "Nuclear forces", +keywords = "Nucleon\UTF{2013}nucleon scattering " +} +@article{EMrev2, + doi = {10.1088/0031-8949/91/8/083007}, + url = {https://doi.org/10.1088/0031-8949/91/8/083007}, + year = 2016, + month = {jul}, + publisher = {{IOP} Publishing}, + volume = {91}, + number = {8}, + pages = {083007}, + author = {R Machleidt and F Sammarruca}, + title = {Chiral {EFT} based nuclear forces: achievements and challenges}, + journal = {Physica Scripta}, +} +@article{LENPICrev1, + title = {Modern theory of nuclear forces}, + author = {E. Epelbaum and H.-W. Hammer and Ulf-G. Mei\ss{}ner}, + journal = {Rev. Mod. Phys.}, + volume = {81}, + issue = {4}, + pages = {1773--1825}, + numpages = {0}, + year = {2009}, + month = {Dec}, + publisher = {American Physical Society}, + doi = {10.1103/RevModPhys.81.1773}, + url = {http://link.aps.org/doi/10.1103/RevModPhys.81.1773} +} +@ARTICLE{LENPICrev2, +AUTHOR={Epelbaum, Evgeny and Krebs, Hermann and Reinert, Patrick}, +TITLE={High-Precision Nuclear Forces From Chiral EFT: State-of-the-Art, Challenges, and Outlook}, +JOURNAL={Frontiers in Physics}, +VOLUME={8}, +YEAR={2020}, +URL={https://www.frontiersin.org/article/10.3389/fphy.2020.00098}, +DOI={10.3389/fphy.2020.00098}, +ISSN={2296-424X}, +} +@Article{Epelbaum2004, +author={Epelbaum, E. +and Gl{\"o}ckle, W. +and Mei{\ss}ner, U.-G.}, +title={Improving the convergence of the chiral expansion for nuclear forces - I: Peripheral phases}, +journal={The European Physical Journal A - Hadrons and Nuclei}, +year={2004}, +month={Jan}, +day={01}, +volume={19}, +number={1}, +pages={125-137}, +issn={1434-601X}, +doi={10.1140/epja/i2003-10096-0}, +url={https://doi.org/10.1140/epja/i2003-10096-0} +} + +@article{PTEPSY, + author = {Yoshida, Sota and Shimizu, Noritaka}, + title = "{Constructing approximate shell-model wavefunctions by eigenvector continuation}", + journal = {Progress of Theoretical and Experimental Physics}, + year = {2022}, + month = {04}, + issn = {2050-3911}, + doi = {10.1093/ptep/ptac057}, + url = {https://doi.org/10.1093/ptep/ptac057}, + note = {ptac057}, + eprint = {https://academic.oup.com/ptep/advance-article-pdf/doi/10.1093/ptep/ptac057/43373402/ptac057.pdf}, +} + +@book{ShavittBartlett2009, + place={Cambridge}, + series={Cambridge Molecular Science}, + title={Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory}, + DOI={10.1017/CBO9780511596834}, + publisher={Cambridge University Press}, + author={Shavitt, Isaiah and Bartlett, Rodney J.}, + year={2009}, + collection={Cambridge Molecular Science} +} + +@ARTICLE{ANTOINE, + author = {{Caurier}, E. and {Nowacki}, F.}, + title = "{Present Status of Shell Model Techniques}", + journal = {Acta Physica Polonica B}, + year = 1999, + month = mar, + volume = 30, + pages = {705}, + adsurl = {https://ui.adsabs.harvard.edu/abs/1999AcPPB..30..705C}, + adsnote = {Provided by the SAO/NASA Astrophysics Data System} +} + +@article{BIGSTICK, +title = {Factorization in large-scale many-body calculations}, +journal = {Computer Physics Communications}, +volume = {184}, +number = {12}, +pages = {2761-2774}, +year = {2013}, +issn = {0010-4655}, +author = {Calvin W. Johnson and W. Erich Ormand and Plamen G. Krastev}, +doi = {10.1016/j.cpc.2013.07.022}, +url = {https://www.sciencedirect.com/science/article/pii/S0010465513002518}, +} +@misc{BIGSTICK2, +Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, +year = {2018}, +journal = {arXiv preprint arXiv:1801.08432}, +author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, +doi = {10.48550/arXiv.1801.08432}, +url = {https://arxiv.org/abs/1801.08432} +} +@article{NuShellX, +title = "The Shell-Model Code NuShellX@MSU", +author = "B.A. Brown and W.D.M. Rae", +journal = "Nuclear Data Sheets", +volume = "120", +pages = "115 - 118", +year = "2014", +issn = "0090-3752", +doi = "https://doi.org/10.1016/j.nds.2014.07.022" +} +@misc{KSHELL1, +Author = {Noritaka Shimizu}, +Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, +Year = {2013}, +journal = {arXiv preprint arXiv:1310.5431}, +doi = {10.48550/arXiv.1310.5431}, +url = {https://arxiv.org/abs/1310.5431}, +} +@article{KSHELL2, +title = "Thick-restart block Lanczos method for large-scale shell-model calculations", +journal = "Computer Physics Communications", +volume = "244", +pages = "372 - 384", +year = "2019", +issn = "0010-4655", +doi = "https://doi.org/10.1016/j.cpc.2019.06.011", +url = "http://www.sciencedirect.com/science/article/pii/S0010465519301985", +author = "Noritaka Shimizu and Takahiro Mizusaki and Yutaka Utsuno and Yusuke Tsunoda" +} + +@misc{imsrgcode, + author = {S.R. Stroberg}, + title = {ragnar_imsrg}, + publisher = {GitHub}, + journal = {GitHub repository}, + url = {https://github.com/ragnarstroberg/imsrg} +} \ No newline at end of file diff --git a/test/runtests.jl b/test/runtests.jl index 6d712909..2235e78d 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -38,7 +38,7 @@ using Test Es = IMSRGobj.H.zerobody[1] @test abs(-4.06784128-Es[1]) < 1.e-6 end - @testset "VSIMSR results under bare EM500,hw20,e2,nmesh50" begin + @testset "VSIMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) Es = IMSRGobj.H.zerobody[1] @test abs(-4.06784128 - Es[1]) < 1.e-6 diff --git a/test/runtests.jl~ b/test/runtests.jl~ new file mode 100644 index 00000000..6d712909 --- /dev/null +++ b/test/runtests.jl~ @@ -0,0 +1,59 @@ +using NuclearToolkit +using Test + + +@testset "NuclearToolkit.jl" begin + @testset "generate NN potential" begin + @test make_chiEFTint(;fn_params="optional_parameters.jl") + @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + end + @testset "HFMBPT & VS-IMSRG calculations" begin + hw = 20; emax=2 + nuc = "He4"; core = "He4"; vspace="p-shell" + nucs = ["He4"] + sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" + ## HF-MBPT from snt/snt.bin + @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin + Eref = [1.47561,-5.80114,0.39324] + HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) + Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + @testset "HF" begin + @test (Es1[1] - Eref[1])^2 < 1.e-4 + end + @testset "EMP2" begin + @test (Es1[2] - Eref[2])^2 < 1.e-4 + end + @testset "EMP3" begin + @test (Es1[3] - Eref[3])^2 < 1.e-4 + end + @testset "snt & snt.bin must give identical results" begin + tsntf = replace(sntf,".snt.bin" => ".snt") + HFobj2 = hf_main(nucs,tsntf,hw,emax;return_obj=true) + Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] + @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 + end + end + @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin + IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) + Es = IMSRGobj.H.zerobody[1] + @test abs(-4.06784128-Es[1]) < 1.e-6 + end + @testset "VSIMSR results under bare EM500,hw20,e2,nmesh50" begin + IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) + Es = IMSRGobj.H.zerobody[1] + @test abs(-4.06784128 - Es[1]) < 1.e-6 + end + @testset "shell model calculation" begin + vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] + Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) + @test ((-10.740-Ens[1])^2 + (-8.428 - Ens[2])^2) < 1.e-6 + end + end + + @testset "2n3n calibration runnable?" begin + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") + @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") + @test make_chiEFTint(;nucs=["He4"],itnum=6,optimizer="MCMC",MPIcomm=true) + end +end From 4855ed062067137cff0687a0aef662cb950edb82 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 12:12:44 +0900 Subject: [PATCH 069/269] add matter calculation, fix typos --- paper/paper.bib~ | 237 ---------------------------- src/IMSRG.jl/imsrg_util.jl | 6 +- src/IMSRG.jl/valencespace.jl | 8 +- src/NuclearToolkit.jl | 1 + src/chiEFTint/angmom_algebra.jl | 258 ++++++++++++++++--------------- src/chiEFTint/calibration.jl | 9 +- src/chiEFTint/dict_LECs.jl | 20 +-- src/chiEFTint/eff3nf.jl | 3 +- src/chiEFTint/main_chiEFTint.jl | 89 +++++++---- src/chiEFTint/matter.jl | 139 +++++++++++++++++ src/chiEFTint/pionexchange.jl | 38 +++-- src/chiEFTint/renorm.jl | 2 +- src/chiEFTint/struct_const_io.jl | 56 ++++--- src/hartreefock.jl/def_struct.jl | 2 +- src/hartreefock.jl/io_input.jl | 101 +++++++----- src/hartreefock.jl/main.jl | 58 +++---- test/runtests.jl~ | 59 ------- 17 files changed, 501 insertions(+), 585 deletions(-) delete mode 100644 paper/paper.bib~ create mode 100644 src/chiEFTint/matter.jl delete mode 100644 test/runtests.jl~ diff --git a/paper/paper.bib~ b/paper/paper.bib~ deleted file mode 100644 index 06dff34f..00000000 --- a/paper/paper.bib~ +++ /dev/null @@ -1,237 +0,0 @@ - -@article{Bezanson2012, - title={{J}ulia: A fast dynamic language for technical computing}, - author={Bezanson, Jeff and Karpinski, Stefan and Shah, Viral B and Edelman, Alan}, - journal={arXiv preprint arXiv:1209.5145}, - year={2012}, - doi = {10.48550/arXiv.1209.5145}, - url = {https://arxiv.org/abs/1209.5145} -} - -@article{SY2n3n, - title={Exploring medium mass nuclei using effective chiral nucleon-nucleon interactions}, - author={Yoshida, Sota}, - journal={arXiv preprint arXiv:2208.02464}, - year={2022}, - doi = {10.48550/arXiv.2208.02464}, - url = {https://arxiv.org/abs/2208.02464} -} - -@article{BrownRev, -title = "The nuclear shell model towards the drip lines", -journal = "Progress in Particle and Nuclear Physics", -volume = "47", -number = "2", -pages = "517 - 599", -year = "2001", -issn = "0146-6410", -doi = "https://doi.org/10.1016/S0146-6410(01)00159-4", -url = "http://www.sciencedirect.com/science/article/pii/S0146641001001594", -author = {B A Brown} -} -@article{CaurierRev, - title = {The shell model as a unified view of nuclear structure}, - author = {Caurier, E. and Mart\'{\i}nez-Pinedo, G. and Nowacki, F. and Poves, A. and Zuker, A. 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Ragnar and Hergert, Heiko and Bogner, Scott K. and Holt, Jason D.}, -title = {Nonempirical Interactions for the Nuclear Shell Model: An Update}, -journal = {Annual Review of Nuclear and Particle Science}, -volume = {69}, -number = {1}, -pages = {307-362}, -year = {2019}, -doi = {10.1146/annurev-nucl-101917-021120} -} - -@article{EMrev1, -title = "Chiral effective field theory and nuclear forces ", -journal = "Phys. Rept.", -volume = "503", -number = "1", -pages = "1 - 75", -year = "2011", -note = "", -issn = "0370-1573", -doi = "10.1016/j.physrep.2011.02.001", -url = "http://www.sciencedirect.com/science/article/pii/S0370157311000457", -author = "R. Machleidt and D.R. Entem", -keywords = "Low-energy QCD", -keywords = "Effective field theory", -keywords = "Chiral perturbation theory", -keywords = "Nuclear forces", -keywords = "Nucleon\UTF{2013}nucleon scattering " -} -@article{EMrev2, - doi = {10.1088/0031-8949/91/8/083007}, - url = {https://doi.org/10.1088/0031-8949/91/8/083007}, - year = 2016, - month = {jul}, - publisher = {{IOP} Publishing}, - volume = {91}, - number = {8}, - pages = {083007}, - author = {R Machleidt and F Sammarruca}, - title = {Chiral {EFT} based nuclear forces: achievements and challenges}, - journal = {Physica Scripta}, -} -@article{LENPICrev1, - title = {Modern theory of nuclear forces}, - author = {E. Epelbaum and H.-W. Hammer and Ulf-G. Mei\ss{}ner}, - journal = {Rev. Mod. Phys.}, - volume = {81}, - issue = {4}, - pages = {1773--1825}, - numpages = {0}, - year = {2009}, - month = {Dec}, - publisher = {American Physical Society}, - doi = {10.1103/RevModPhys.81.1773}, - url = {http://link.aps.org/doi/10.1103/RevModPhys.81.1773} -} -@ARTICLE{LENPICrev2, -AUTHOR={Epelbaum, Evgeny and Krebs, Hermann and Reinert, Patrick}, -TITLE={High-Precision Nuclear Forces From Chiral EFT: State-of-the-Art, Challenges, and Outlook}, -JOURNAL={Frontiers in Physics}, -VOLUME={8}, -YEAR={2020}, -URL={https://www.frontiersin.org/article/10.3389/fphy.2020.00098}, -DOI={10.3389/fphy.2020.00098}, -ISSN={2296-424X}, -} -@Article{Epelbaum2004, -author={Epelbaum, E. -and Gl{\"o}ckle, W. -and Mei{\ss}ner, U.-G.}, -title={Improving the convergence of the chiral expansion for nuclear forces - I: Peripheral phases}, -journal={The European Physical Journal A - Hadrons and Nuclei}, -year={2004}, -month={Jan}, -day={01}, -volume={19}, -number={1}, -pages={125-137}, -issn={1434-601X}, -doi={10.1140/epja/i2003-10096-0}, -url={https://doi.org/10.1140/epja/i2003-10096-0} -} - -@article{PTEPSY, - author = {Yoshida, Sota and Shimizu, Noritaka}, - title = "{Constructing approximate shell-model wavefunctions by eigenvector continuation}", - journal = {Progress of Theoretical and Experimental Physics}, - year = {2022}, - month = {04}, - issn = {2050-3911}, - doi = {10.1093/ptep/ptac057}, - url = {https://doi.org/10.1093/ptep/ptac057}, - note = {ptac057}, - eprint = {https://academic.oup.com/ptep/advance-article-pdf/doi/10.1093/ptep/ptac057/43373402/ptac057.pdf}, -} - -@book{ShavittBartlett2009, - place={Cambridge}, - series={Cambridge Molecular Science}, - title={Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory}, - DOI={10.1017/CBO9780511596834}, - publisher={Cambridge University Press}, - author={Shavitt, Isaiah and Bartlett, Rodney J.}, - year={2009}, - collection={Cambridge Molecular Science} -} - -@ARTICLE{ANTOINE, - author = {{Caurier}, E. and {Nowacki}, F.}, - title = "{Present Status of Shell Model Techniques}", - journal = {Acta Physica Polonica B}, - year = 1999, - month = mar, - volume = 30, - pages = {705}, - adsurl = {https://ui.adsabs.harvard.edu/abs/1999AcPPB..30..705C}, - adsnote = {Provided by the SAO/NASA Astrophysics Data System} -} - -@article{BIGSTICK, -title = {Factorization in large-scale many-body calculations}, -journal = {Computer Physics Communications}, -volume = {184}, -number = {12}, -pages = {2761-2774}, -year = {2013}, -issn = {0010-4655}, -author = {Calvin W. Johnson and W. Erich Ormand and Plamen G. Krastev}, -doi = {10.1016/j.cpc.2013.07.022}, -url = {https://www.sciencedirect.com/science/article/pii/S0010465513002518}, -} -@misc{BIGSTICK2, -Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, -year = {2018}, -journal = {arXiv preprint arXiv:1801.08432}, -author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, -doi = {10.48550/arXiv.1801.08432}, -url = {https://arxiv.org/abs/1801.08432} -} -@article{NuShellX, -title = "The Shell-Model Code NuShellX@MSU", -author = "B.A. Brown and W.D.M. Rae", -journal = "Nuclear Data Sheets", -volume = "120", -pages = "115 - 118", -year = "2014", -issn = "0090-3752", -doi = "https://doi.org/10.1016/j.nds.2014.07.022" -} -@misc{KSHELL1, -Author = {Noritaka Shimizu}, -Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, -Year = {2013}, -journal = {arXiv preprint arXiv:1310.5431}, -doi = {10.48550/arXiv.1310.5431}, -url = {https://arxiv.org/abs/1310.5431}, -} -@article{KSHELL2, -title = "Thick-restart block Lanczos method for large-scale shell-model calculations", -journal = "Computer Physics Communications", -volume = "244", -pages = "372 - 384", -year = "2019", -issn = "0010-4655", -doi = "https://doi.org/10.1016/j.cpc.2019.06.011", -url = "http://www.sciencedirect.com/science/article/pii/S0010465519301985", -author = "Noritaka Shimizu and Takahiro Mizusaki and Yutaka Utsuno and Yusuke Tsunoda" -} - -@misc{imsrgcode, - author = {S.R. Stroberg}, - title = {ragnar_imsrg}, - publisher = {GitHub}, - journal = {GitHub repository}, - url = {https://github.com/ragnarstroberg/imsrg} -} \ No newline at end of file diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 2af30bf1..8950b053 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -20,7 +20,7 @@ - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan") + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl") dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) update_core_in_sps!(binfo,HFobj) @@ -29,7 +29,7 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::Hamilt Chan2b = Chan2bD.Chan2b init_dictMonopole!(dictMono,Chan2b) - IMSRGobj = init_IMSRGobject(HFobj) + IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to) @@ -783,7 +783,7 @@ Constructor for IMSRGobject - `n_written_omega::Int` # of written Omega by splitting to solve IMSRGflow - `Ncomm::Vector{Int}` # of commutator evaluated during IMSRG flow """ -function init_IMSRGobject(HFobj;smax=500.0,dsmax=0.5,maxnormOmega=0.25,eta_criterion=1.e-6,denominatorDelta=0.0,filename="optional_parameters.jl") +function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=0.5,maxnormOmega=0.25,eta_criterion=1.e-6,denominatorDelta=0.0) tf = isfile(filename) ds = min(dsmax,0.5) s = [0.0,ds] diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index a2bbba99..2c5968eb 100644 --- a/src/IMSRG.jl/valencespace.jl +++ b/src/IMSRG.jl/valencespace.jl @@ -94,10 +94,10 @@ function update_vsspace_chs!(HFobj,valencespace,Chan2b) kets = tbc.kets for (ik,ket) in enumerate(kets) i,j = ket - v_i = ifelse(i in valencespace,1,0) - v_j = ifelse(j in valencespace,1,0) + v_i = ifelse(sps[i].v,1,0) + v_j = ifelse(sps[j].v,1,0) ## cc - if sps[i].c && sps[j].c + if sps[i].c && sps[j].c add_ch_ket!(ch,ik,cc) end ## vc or qc case @@ -108,7 +108,7 @@ function update_vsspace_chs!(HFobj,valencespace,Chan2b) add_ch_ket!(ch,ik,qc) end end - ## ni+nj=0, vv,qv,qq + ## vv,qv,qq if v_i + v_j == 2 # if you need additional truncations, specify here add_ch_ket!(ch,ik,vv) diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 1f8f0a1e..b5009819 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -27,6 +27,7 @@ include("chiEFTint/calibration.jl") include("chiEFTint/valence.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") +include("chiEFTint/matter.jl") export make_chiEFTint ### NuclData.jl diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 07c0fddc..d1efe9a7 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -47,7 +47,7 @@ from pre-allocated dictionary `d6j_int`. Since `d6j_int` is prepared assuming some symmetries to reduce the redundancy, some rows and columns are to be swapped in this function. """ -function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) +function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int;get_val=true) oja = ja; ojb = jb; oJ = tJ; ojc=jc;ojd=jd; oJp = tJp j1 = ja; j2 = jb; J = tJ; j3=jc;j4=jd; Jp = tJp flip_JJp = (tJ>tJp) @@ -98,6 +98,7 @@ Function to carry out Talmi-Mochinsky transformation for NN interaction in HO sp """ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;writesnt=true) V12ab = Vrel(chiEFTobj,to) + V12ab_2n3n = Vrel(chiEFTobj,to;calc_2n3n=true) params = chiEFTobj.params dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; xrP = chiEFTobj.xrP; wrP = chiEFTobj.wrP; Rnl = chiEFTobj.Rnl; RNL = chiEFTobj.RNL @@ -150,25 +151,28 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64 pnrank = Int(div(izz,2))+2 izs = izs_ab[ich] vv = zeros(Float64,ndim,ndim) + vv_2n3n = zeros(Float64,ndim,ndim) @timeit to "vtrans" @inbounds @threads for i = 1:ndim t5v = t5vs[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] - v12 = vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) + v12,v12_2n3n = vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,t5v,to) if chiEFTobj.params.v_chi_order >= 1 vvs = zeros(Float64,5) NLOvs(params,dLECs,vvs,xr,wr,xrP,wrP,Rnl,RNL,cg1s,sp_P5_9j,nljsnt,pnrank,ip, X9,U6,t5v,Jtot,iza,ia,izb,ib,izc,ic,izd,id,to) for i=1:5; v12 += vvs[i]; end end - vv[i, j] = v12; vv[j, i] = v12 + vv[i, j] = vv[j, i] = v12 + vv_2n3n[i, j] = vv_2n3n[j, i] = v12_2n3n + #println("vv $v12 v12_2n3n $v12_2n3n") end end if writesnt - write_tbme(params,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=nofst) + write_tbme(params,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=nofst) else - set_tbme(chiEFTobj,tbmes[pnrank],ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to;ofst=nofst) + set_tbme(chiEFTobj,tbmes[pnrank],ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,key6j,to;ofst=nofst) end end if writesnt @@ -179,7 +183,7 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64 end end -function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to;ofst=0) +function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,key6j,to;ofst=0) dict6j = chiEFTobj.dict6j d6j_nabla = chiEFTobj.d6j_nabla target_nlj = chiEFTobj.params.target_nlj @@ -189,6 +193,7 @@ function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdi nb,lb,jb = nljsnt[ib] for j = 1:i tv = vv[i,j] + tv_2n3n = vv_2n3n[i,j] izc,ic,izd,id= izs[j] nc,lc,jc = nljsnt[ic] nd,ld,jd = nljsnt[id] @@ -232,9 +237,9 @@ function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdi owtkey!(tkeys[1],fa,fb,fc,fd) t = get(tbmes,tkeys[1],false) if t == false - tbmes[copy(tkeys[1])] = [ [1.0*Jtot, 0.0, tv, vpp] ] + tbmes[copy(tkeys[1])] = [ [1.0*Jtot, 0.0, tv, tv_2n3n, vpp] ] else - push!(tbmes[tkeys[1]], [1.0*Jtot, 0.0, tv, vpp]) + push!(tbmes[tkeys[1]], [1.0*Jtot, 0.0, tv, tv_2n3n,vpp]) end end end @@ -501,9 +506,9 @@ Function to calculate V in pn-formalism: \\langle n\\ell S J_\\mathrm{rel} T|V_\\mathrm{NN}|n'\\ell' S' J'_\\mathrm{rel} T\\rangle ``` """ -function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) +function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,t5v,to) X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch - ret = 0.0 + ret = ret_2n3n = 0.0 na,la,jda = nljsnt[ia]; nb,lb,jdb = nljsnt[ib] nc,lc,jdc = nljsnt[ic]; nd,ld,jdd = nljsnt[id] lrmax = jmax + 1 @@ -515,7 +520,7 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} if (-1)^(la+lb) != ip || (-1)^(lc+ld) != ip; TF=true;end if (izz==2 || izz==-2) && ia==ib && (-1)^(Jtot)==-1; TF=true;end if (izz==2 || izz==-2) && ic==id && (-1)^(Jtot)==-1; TF=true;end - if TF; return ret;end + if TF; return ret,ret_2n3n;end U6_j = U6[Jtot+1] for S=0:1 tX9 = X9[S+1] @@ -557,7 +562,7 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} kjmax=min(lr1+S,lr2+S,Jtot+Lcm,6) if kjmin > kjmax;continue;end U6_lr2 = U6_Lcm2[lr2+1] - sumv=0.0 + sumv=sumv_2n3n=0.0 @inbounds for Jrel=kjmin:kjmax zu1=U6_lr1[Jrel-abs(lr1-S)+1] if abs(zu1) < 1.e-10;continue;end @@ -568,15 +573,18 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} izfac=1+(-1)^(lr1+S) end if izz==0;izfac=1;end - rv12=0.0 + rv12=rv12_2n3n=0.0 if izfac!=0 num= tarr_pwch[Jrel+1][lr1-abs(Jrel-S)+1][lr2-abs(Jrel-S)+1] rv12=V12ab[num][nr1+1,nr2+1] + rv12_2n3n=V12ab_2n3n[num][nr1+1,nr2+1] end sumv += zu1*zu2*izfac*rv12 + sumv_2n3n += zu1*zu2*izfac*rv12_2n3n end zxy=x1*x2*y1*y2 ret += sumv*zxy + ret_2n3n += sumv_2n3n*zxy end end end @@ -588,8 +596,9 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} Nab = Nfac_jj(na,la,jda,nb,lb,jdb) Ncd = Nfac_jj(nc,lc,jdc,nd,ld,jdd) ret *= Nab*Ncd + ret_2n3n *= Nab*Ncd end - return ret + return ret,ret_2n3n end """ @@ -934,116 +943,116 @@ function prep_wsyms(;lmax=7) return wsyms_j1_1or2(cg1s,cg2s,d6_121,d6_21,d6_222,d9_12) end -function jj_std(sps,dictsps,dictTBMEs;fname="") - if fname=="";fname = "monopole"*fname*".dat" - else;fname = "monopole_"*fname*".dat";end - ln = length(sps) - nmax = maximum([sps[i][1] for i=1:ln]) - nmin = minimum([sps[i][1] for i=1:ln]) - lmax = maximum([sps[i][2] for i=1:ln]) - lmin = minimum([sps[i][2] for i=1:ln]) - jmax = maximum([sps[i][3] for i=1:ln]) - jmin = minimum([sps[i][3] for i=1:ln]) - emax = maximum( [ 2*sps[i][1]+sps[i][2] for i=1:length(sps)]) - emin = minimum( [ 2*sps[i][1]+sps[i][2] for i=1:length(sps)]) - Jmax = div(2*jmax+1,2) - Lmin = 0; Lmax = 2*lmax - monodict = Dict(["",""]=> [[0.0,[0.0]]]);delete!(monodict,["",""]) - cpnrank=["pp","pn","nn"] +# function jj_std(sps,dictsps,dictTBMEs;fname="") +# if fname=="";fname = "monopole"*fname*".dat" +# else;fname = "monopole_"*fname*".dat";end +# ln = length(sps) +# nmax = maximum([sps[i][1] for i=1:ln]) +# nmin = minimum([sps[i][1] for i=1:ln]) +# lmax = maximum([sps[i][2] for i=1:ln]) +# lmin = minimum([sps[i][2] for i=1:ln]) +# jmax = maximum([sps[i][3] for i=1:ln]) +# jmin = minimum([sps[i][3] for i=1:ln]) +# emax = maximum( [ 2*sps[i][1]+sps[i][2] for i=1:length(sps)]) +# emin = minimum( [ 2*sps[i][1]+sps[i][2] for i=1:length(sps)]) +# Jmax = div(2*jmax+1,2) +# Lmin = 0; Lmax = 2*lmax +# monodict = Dict(["",""]=> [[0.0,[0.0]]]);delete!(monodict,["",""]) +# cpnrank=["pp","pn","nn"] - keya = [0,0,0,0]; keyb = [0,0,0,0];keyc=[0,0,0,0]; keyd=[0,0,0,0] # nljtz - key_abcdJ = [0,0,0,0,0] - tvjj = zeros(Float64,5) - for pnrank =1:3 - tdict = dictTBMEs[pnrank] - for tkey in keys(tdict) - a,b,c,d,J = tkey - na,la,ja2,iza = sps[a]; nb,lb,jb2,izb = sps[b] - nc,lc,jc2,izc = sps[c]; nd,ld,jd2,izd = sps[d] - keya[1]=na; keya[2]=la; keya[3]=ja2; keya[4]=iza - keyb[1]=nb; keyb[2]=lb; keyb[3]=jb2; keyb[4]=izb - keyc[1]=nc; keyc[2]=lc; keyc[3]=jc2; keyc[4]=izc - keyd[1]=nd; keyd[2]=ld; keyd[3]=jd2; keyd[4]=izd - v_target = tdict[tkey] - tvjj .= 0.0 - hats = (-1)^J * sqrt((ja2+1.0)*(jb2+1.0)*(jc2+1.0)*(jd2+1.0)) - for L = abs(la-lb):la+lb - for S=0:1 - for Lp = abs(lc-ld):lc+ld - for Sp = 0:1 - Jfac = wigner9j(la,1//2,ja2//2,lb,1//2,jb2//2,L,S,J) - Jfac *= wigner9j(lc,1//2,jc2//2,ld,1//2,jd2//2,Lp,Sp,J) - for jpa2 = 2*la-1:2:2*la+1 - if jpa2 <=0;continue;end - for jpb2 = 2*lb-1:2:2*lb+1 - if jpb2 <=0;continue;end - for jpc2 = 2*lc-1:2:2*lc+1 - if jpc2 <=0;continue;end - for jpd2 = 2*ld-1:2:2*ld+1 - if jpd2 <=0;continue;end - hatps = sqrt((jpa2+1.0)*(jpb2+1.0)*(jpc2+1.0)*(jpd2+1.0)) - LLSS = (2*L+1)*(2*Lp+1)*(2*S+1)*(2*Sp+1) - for Jp = max(abs(Lp-Sp),abs(L-S)):min(Lp+Sp,L+S) - d9j_ab = wigner9j(la,1//2,jpa2//2,lb,1//2,jpb2//2,L,S,Jp) - d9j_cd = wigner9j(lc,1//2,jpc2//2,ld,1//2,jpd2//2,Lp,Sp,Jp) - keya[3] = jpa2; keyb[3]=jpb2;keyc[3] = jpc2; keyd[3]=jpd2 - ap = dictsps[keya];bp = dictsps[keyb];cp = dictsps[keyc];dp = dictsps[keyd] - key_abcdJ[1] = ap;key_abcdJ[2] = bp - key_abcdJ[3] = cp;key_abcdJ[4] = dp;key_abcdJ[5] = Jp - ta=ap; tb=bp;tc=cp;td=dp - phase = 1.0 - if ap > bp - ta = bp; tb = ap - phase *= (-1)^(div(sps[ap][3]+sps[bp][3],2)+Jp+1) - end - if cp > dp - tc = dp; td = cp - phase *= (-1)^(div(sps[cp][3]+sps[dp][3],2)+Jp+1) - end - fa=ta; fb=tb;fc=tc;fd=td - if fa > fc || (fa==fc && fb > fd) - fa=tc;fb=td;fc=ta;fd=tb - end - key_abcdJ[1] = fa;key_abcdJ[2] = fb - key_abcdJ[3] = fc;key_abcdJ[4] = fd;key_abcdJ[5] = Jp - vjj = get(tdict,key_abcdJ,false) - if vjj==false;continue; end - #println("abcd' $ap $bp $cp $dp J' $Jp $nvjj $vjj") - Jpfac = (-1)^Jp * (2*Jp+1) * d9j_ab * d9j_cd - for k = 0:2 - tidx = k+1; if S==Sp && k==1;tidx=4;end - kfac = (2*k+1) * wigner6j(Float64,L,S,J,Sp,Lp,k) * wigner6j(Float64,L,S,Jp,Sp,Lp,k) - tvjj[tidx] += hats*hatps*kfac*Jfac*Jpfac * LLSS * vjj *phase - end - end - end - end - end - end - end - end - end - end - tvjj[5] = sum( @views tvjj[1:4]) - if abs(v_target-tvjj[5]) > 1.e-9 - println("Error TBME(in jj) mismatch!: $tkey v ", - @sprintf("%12.4e",v_target),"; sum ", @sprintf("%12.4e",tvjj[5])) - end - if a==c && b==d && ( a <= b ) - c = cpnrank[pnrank] - ca = string(na)*chara_l[la+1]*string(ja2) - cb = string(nb)*chara_l[lb+1]*string(jb2) - if get(monodict,[c,ca,cb],false) == false - monodict[[c,ca,cb]] = [ [J*1.0,copy(tvjj)] ] - else - push!(monodict[[c,ca,cb]],[J*1.0,copy(tvjj)]) - end - end - end - monopole(monodict,fname) - end - return nothing -end +# keya = [0,0,0,0]; keyb = [0,0,0,0];keyc=[0,0,0,0]; keyd=[0,0,0,0] # nljtz +# key_abcdJ = [0,0,0,0,0] +# tvjj = zeros(Float64,5) +# for pnrank =1:3 +# tdict = dictTBMEs[pnrank] +# for tkey in keys(tdict) +# a,b,c,d,J = tkey +# na,la,ja2,iza = sps[a]; nb,lb,jb2,izb = sps[b] +# nc,lc,jc2,izc = sps[c]; nd,ld,jd2,izd = sps[d] +# keya[1]=na; keya[2]=la; keya[3]=ja2; keya[4]=iza +# keyb[1]=nb; keyb[2]=lb; keyb[3]=jb2; keyb[4]=izb +# keyc[1]=nc; keyc[2]=lc; keyc[3]=jc2; keyc[4]=izc +# keyd[1]=nd; keyd[2]=ld; keyd[3]=jd2; keyd[4]=izd +# v_target = tdict[tkey] +# tvjj .= 0.0 +# hats = (-1)^J * sqrt((ja2+1.0)*(jb2+1.0)*(jc2+1.0)*(jd2+1.0)) +# for L = abs(la-lb):la+lb +# for S=0:1 +# for Lp = abs(lc-ld):lc+ld +# for Sp = 0:1 +# Jfac = wigner9j(la,1//2,ja2//2,lb,1//2,jb2//2,L,S,J) +# Jfac *= wigner9j(lc,1//2,jc2//2,ld,1//2,jd2//2,Lp,Sp,J) +# for jpa2 = 2*la-1:2:2*la+1 +# if jpa2 <=0;continue;end +# for jpb2 = 2*lb-1:2:2*lb+1 +# if jpb2 <=0;continue;end +# for jpc2 = 2*lc-1:2:2*lc+1 +# if jpc2 <=0;continue;end +# for jpd2 = 2*ld-1:2:2*ld+1 +# if jpd2 <=0;continue;end +# hatps = sqrt((jpa2+1.0)*(jpb2+1.0)*(jpc2+1.0)*(jpd2+1.0)) +# LLSS = (2*L+1)*(2*Lp+1)*(2*S+1)*(2*Sp+1) +# for Jp = max(abs(Lp-Sp),abs(L-S)):min(Lp+Sp,L+S) +# d9j_ab = wigner9j(la,1//2,jpa2//2,lb,1//2,jpb2//2,L,S,Jp) +# d9j_cd = wigner9j(lc,1//2,jpc2//2,ld,1//2,jpd2//2,Lp,Sp,Jp) +# keya[3] = jpa2; keyb[3]=jpb2;keyc[3] = jpc2; keyd[3]=jpd2 +# ap = dictsps[keya];bp = dictsps[keyb];cp = dictsps[keyc];dp = dictsps[keyd] +# key_abcdJ[1] = ap;key_abcdJ[2] = bp +# key_abcdJ[3] = cp;key_abcdJ[4] = dp;key_abcdJ[5] = Jp +# ta=ap; tb=bp;tc=cp;td=dp +# phase = 1.0 +# if ap > bp +# ta = bp; tb = ap +# phase *= (-1)^(div(sps[ap][3]+sps[bp][3],2)+Jp+1) +# end +# if cp > dp +# tc = dp; td = cp +# phase *= (-1)^(div(sps[cp][3]+sps[dp][3],2)+Jp+1) +# end +# fa=ta; fb=tb;fc=tc;fd=td +# if fa > fc || (fa==fc && fb > fd) +# fa=tc;fb=td;fc=ta;fd=tb +# end +# key_abcdJ[1] = fa;key_abcdJ[2] = fb +# key_abcdJ[3] = fc;key_abcdJ[4] = fd;key_abcdJ[5] = Jp +# vjj = get(tdict,key_abcdJ,false) +# if vjj==false;continue; end +# #println("abcd' $ap $bp $cp $dp J' $Jp $nvjj $vjj") +# Jpfac = (-1)^Jp * (2*Jp+1) * d9j_ab * d9j_cd +# for k = 0:2 +# tidx = k+1; if S==Sp && k==1;tidx=4;end +# kfac = (2*k+1) * wigner6j(Float64,L,S,J,Sp,Lp,k) * wigner6j(Float64,L,S,Jp,Sp,Lp,k) +# tvjj[tidx] += hats*hatps*kfac*Jfac*Jpfac * LLSS * vjj *phase +# end +# end +# end +# end +# end +# end +# end +# end +# end +# end +# tvjj[5] = sum( @views tvjj[1:4]) +# if abs(v_target-tvjj[5]) > 1.e-9 +# println("Error TBME(in jj) mismatch!: $tkey v ", +# @sprintf("%12.4e",v_target),"; sum ", @sprintf("%12.4e",tvjj[5])) +# end +# if a==c && b==d && ( a <= b ) +# c = cpnrank[pnrank] +# ca = string(na)*chara_l[la+1]*string(ja2) +# cb = string(nb)*chara_l[lb+1]*string(jb2) +# if get(monodict,[c,ca,cb],false) == false +# monodict[[c,ca,cb]] = [ [J*1.0,copy(tvjj)] ] +# else +# push!(monodict[[c,ca,cb]],[J*1.0,copy(tvjj)]) +# end +# end +# end +# monopole(monodict,fname) +# end +# return nothing +# end function monopole(monodict,fname) io = open(fname,"w") @@ -1100,7 +1109,7 @@ j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. """ function PreCalc6j(emax::Int,only_halfinteger=false) - Jmax = maximum([4,2*emax+1]) + Jmax = maximum([6,2*emax+1]) d6j = [ Dict{Int64,Float64}() for i=0:Jmax] d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] @threads for totJ = 0:Jmax @@ -1143,7 +1152,6 @@ function PreCalc6j(emax::Int,only_halfinteger=false) end end end - d6j_nabla = Dict{Vector{Int64},Float64}() totJ = 1 for ja = 1:2:Jmax diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 84610c57..6db904e0 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -2,7 +2,8 @@ function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj, @assert optimizer != "" "optimizer should be BayesOpt/LHS/MCMC" if !MPIcomm for it = 1:itnum - add2n3n(chiEFTobj,to,it) + #add2n3n(chiEFTobj,to,it) + calc_vmom_3nf(chiEFTobj,1,to) @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) print_vec("it = "*@sprintf("%8i",it),OPTobj.params,io) @timeit to "HF/HFMBPT" hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators) @@ -612,12 +613,14 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; end """ + sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64},nstep::Integer, thinning::Integer,a::Float64=2.) + +Function to carry out a parameter sampling with Affince invariant MCMC method. Reference: Goodman & Weare, "Ensemble samplers with affine invariance", Communications in Applied Mathematics and Computational Science, DOI: 10.2140/camcos.2010.5.65, 2010. """ -function sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64}, - nstep::Integer, thinning::Integer,a::Float64=2.) +function sample_AffineInvMCMC(numwalkers::Int, x0::Matrix{Float64},nstep::Integer, thinning::Integer,a::Float64=2.) @assert length(size(x0)) == 2 ndim = size(x0)[1] chain = zeros(Float64,ndim,numwalkers,nstep) diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index f3751fc7..06590c4b 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -85,7 +85,7 @@ end returns vector&dict. for EMN500N3LO: Entem-Machleidt-Nosyk interaction upto N3LO with 500 MeV cutoff """ -function dict_emn500nlo() +function dict_emn500n3lo() vals = Float64[ ] idxs=Dict{String,Int64}() dLECs=Dict{String,Float64}() @@ -118,10 +118,6 @@ function dict_emn500nlo() dLECs["D_3D2"] = -3.200942439 dLECs["D_3PF2"]= 0.010519022 dLECs["D_3D3"] = -1.3336602 - ## N4LO con 10^4 GeV^-8 - dLECs["E_3F2"] = 0.0 - dLECs["E_1F3"] = 0.0 - dLECs["E_3F4"] = 0.0 ## For pion exchange contribution ## NNLO GeV^-1 dLECs["c1_NNLO"] = -1.07 @@ -205,16 +201,16 @@ function dict_emn500n4lo() dLECs["c4_NNLO"] = 4.17 ## for density-dependent NN, c1,c3,c4 can be different from genuine NN part dLECs["ct1_NNLO"] = -1.10 - dLECs["ct3_NNLO"] = -4.7534 - dLECs["ct4_NNLO"] = 4.0889 + dLECs["ct3_NNLO"] = -4.4 + dLECs["ct4_NNLO"] = 4.09 dLECs["cD"] = -0.2766 dLECs["cE"] = 0.8202 - #dLECs["ct1_NNLO"] = -0.73 - #dLECs["ct3_NNLO"] = -3.38 - #dLECs["ct4_NNLO"] = 1.69 - #dLECs["cD"] = 0.00 - #dLECs["cE"] = 0.00 + # dLECs["ct1_NNLO"] = -0.73 + # dLECs["ct3_NNLO"] = -3.38 + # dLECs["ct4_NNLO"] = 1.69 + # dLECs["cD"] = 0.00 + # dLECs["cE"] = 0.00 ## N3LO GeV^-2 dLECs["d12"] = 6.18 diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index 4e5abfb7..08f382fe 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -54,7 +54,7 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) if !chiEFTobj.params.calc_3N; return nothing; end if it > 1; for i in eachindex(chiEFTobj.pw_channels); chiEFTobj.V12mom_2n3n[i] .= 0.0; end;end dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr - V12mom = chiEFTobj.V12mom; dict_pwch = chiEFTobj.dict_pwch + V12mom = chiEFTobj.V12mom_2n3n; dict_pwch = chiEFTobj.dict_pwch util_2n3n = chiEFTobj.util_2n3n; lsjs = chiEFTobj.lsjs tmp_llsj = chiEFTobj.tllsj kF = chiEFTobj.params.kF @@ -64,7 +64,6 @@ function calc_vmom_3nf(chiEFTobj,it,to;pnm=false) nreg = 3 mpi = sum(mpis)/3.0/hc; mpi2 = mpi^2 bbf = 2.0/3.0 / (4.0 * pi^2) - r_c1 = dLECs["ct1_NNLO"] *1.e-3 *gA^2 * mpi2 / ((Fpi/hc)^4) *hc^2 r_c3 = dLECs["ct3_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 r_c4 = dLECs["ct4_NNLO"] *1.e-3 *gA^2 / (2.0*(Fpi/hc)^4) *hc^2 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index ef8acbd0..35921c7b 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -26,10 +26,19 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) + + # QLdict = chiEFTobj.util_2n3n.QWs.QLdict + # println("keys QLdict[J=2] ",keys(QLdict[3])) + + target_LSJ = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[3,3,1,3]];write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") + if do2n3ncalib #calibrate 2n3n LECs by HFMBPT + ## not yet updated to seperate 2n3n from NN caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file - add2n3n(chiEFTobj,to) + calc_vmom_3nf(chiEFTobj,1,to) + if chiEFTobj.params.calc_EperA; calc_nuclearmatter_in_momspace(chiEFTobj,to);end + #add2n3n(chiEFTobj,to) @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) end if io != stdout; close(io);end @@ -50,7 +59,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params params = init_chiEFTparams(;io=io,fn_params=fn_params) #Next, prepare momentum/integral mesh, arrays, etc. ## Prep WignerSymbols - dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax,!do2n3ncalib) + dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax) ## prep. momentum mesh xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) @@ -76,7 +85,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params infos,izs_ab,nTBME = make_sp_state(params;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n - util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) + @timeit to "util2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction @@ -87,8 +96,8 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) # make Opt stuff - OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) - d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) + @timeit to "OPTobj" OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) + @timeit to "HOBs" d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) return chiEFTobj,OPTobj,d9j,HOBs end @@ -119,7 +128,7 @@ function updateLECs_in_chiEFTobj!(chiEFTobj::ChiralEFTobject,targetkeys,targets: end function add2n3n(chiEFTobj::ChiralEFTobject,to,it=1) - calc_vmom_3nf(chiEFTobj,it,to) + calc_vmom_3nf(chiEFTobj,1,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) return nothing end @@ -190,29 +199,50 @@ end To calculate Legendre functions of second kind, which are needed for pion-exchange contributions, by Gauss-Legendre quadrature. """ -function QL(z,J::Int64,ts,ws,QLdict) +function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.e+1) + if J < 0; return 0.0;end + if z > zthreshold + return QL_numeric_dict(z,J,ts,ws,QLdict) + else + return QL_recursive(z,J) + end + return s +end +function QL_numeric_dict(z,J,ts,ws,QLdict) + ret = 0.0 + tval = get(QLdict[J+1],z,0.0) + if tval == 0.0 + ret = QL_numeric(z,J,ts,ws) + QLdict[J+1][z] = ret + else + ret = tval + end + return ret +end +function QL_numeric(z,J,ts,ws) + ret = 0.0 + @inbounds for (i,t) in enumerate(ts) + ret += ws[i] * (1.0-t*t)^J / (2*(z-t))^(J+1) + end + return ret +end +function QL_recursive(z,J) s = 0.0 + logpart = log( abs((1.0+z)/(1.0-z)) ) + Q0 = 0.5 * logpart + Q1 = 0.5 * z * logpart -1.0 if J==0 - s = 0.5 * log( abs((1.0+z)/(1.0-z)) ) + s = Q0 elseif J==1 - s = 0.5 *z * log( abs((1.0+z)/(1.0-z)) ) -1.0 - elseif J==2 - s = 0.25 * (3.0*z^2 -1.0) * log( abs((1.0+z)/(1.0-z)) ) - 1.5*z - elseif J==3 - s = 0.25 * (5.0*z^3 -3.0*z) * log( abs((1.0+z)/(1.0-z)) ) - 2.5*z^2 + 2.0/3.0 + s = Q1 else - if J >= 0 - t = get(QLdict[J+1],z,0.0) - if t == 0.0 - @inbounds for (i,t) in enumerate(ts) - s += ws[i] * (1.0-t*t)^J / (z-t)^(J+1) - end - s *= 1.0 / 2.0^(J+1) - QLdict[J+1][z] = s - else - return t - end + QJ = Q1; QJm = Q0; tJ = 1 + while tJ < J + tQ = ((2*tJ+1) * z * QJ - tJ * QJm ) /(tJ+1) + QJm = QJ; QJ = tQ + tJ += 1 end + s = QJ end return s end @@ -560,13 +590,14 @@ end Vrel(chiEFTobj::ChiralEFTobject,to) To define V in two-particle HO basis. """ -function Vrel(chiEFTobj::ChiralEFTobject,to) - V12mom = chiEFTobj.V12mom; pw_channels = chiEFTobj.pw_channels; Rnl = chiEFTobj.Rnl +function Vrel(chiEFTobj::ChiralEFTobject,to;calc_2n3n=false) + V12mom = ifelse(calc_2n3n,chiEFTobj.V12mom_2n3n,chiEFTobj.V12mom) + pw_channels = chiEFTobj.pw_channels; Rnl = chiEFTobj.Rnl xr_fm = chiEFTobj.xr_fm; wr = chiEFTobj.wr; n_mesh = chiEFTobj.params.n_mesh Nnmax= chiEFTobj.params.Nnmax; num2bch = length(pw_channels) V12ab = [zeros(Float64,Nnmax+1,Nnmax+1) for i=1:num2bch] Vcoulomb = [zeros(Float64,Nnmax+1,Nnmax+1) for i=1:num2bch] - if chiEFTobj.params.coulomb + if chiEFTobj.params.coulomb && !calc_2n3n calc_coulomb(chiEFTobj.params,Vcoulomb,pw_channels,num2bch) end x = zeros(Float64,Nnmax+1,n_mesh) @@ -599,9 +630,9 @@ function Vrel(chiEFTobj::ChiralEFTobject,to) end phase=(-1.0)^(n1+n2) t_vcoul = vcoul[n1+1,n2+1] - Vab[n1+1,n2+1]= phase * vsum + t_vcoul + Vab[n1+1,n2+1]= phase * vsum + ifelse(!calc_2n3n,t_vcoul,0.0) end - end + end end return V12ab end diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl new file mode 100644 index 00000000..2bc8b6c4 --- /dev/null +++ b/src/chiEFTint/matter.jl @@ -0,0 +1,139 @@ +""" +Reference: K.Hebeler & A.Schwenk, Phys. Rev. C 82, 014314 (2010). +""" +function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to) + n_below_kF = get_n_below_kF(chiEFTobj) + TperA = 3*hc^2 *chiEFTobj.params.kF^2 /(5*2* (Mp+Mn)/2) + EHF = calc_EperA_HF(chiEFTobj,n_below_kF) + @timeit to "EPT2-matter" EPT2 = calc_EperA_PT2(chiEFTobj,n_below_kF,to) + E = TperA + EHF + EPT2 + println("kinetic ",@sprintf("%10.3f",TperA)," EHF/A ",@sprintf("%10.3f",EHF)," EPT2/A ",@sprintf("%15.8f",EPT2), + " E(1) ", @sprintf("%10.3f",E-EPT2)," E(1+2) ",@sprintf("%10.3f",E)) + return nothing +end + +function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) + V12mom = chiEFTobj.V12mom + V12mom_2n3n = chiEFTobj.V12mom_2n3n + pw_channels = chiEFTobj.pw_channels + xr_fm = chiEFTobj.xr_fm + wr = chiEFTobj.wr + nthre = nthreads() + sumarrs = zeros(Float64,nthre) + #@threads + for chidx in eachindex(V12mom) + tV = V12mom[chidx]; tV_2n3n = V12mom_2n3n[chidx] + Tz,l1,l2,S,J = pw_channels[chidx] + if l1 != l2; continue;end + Jfac = 2*J + 1 + LSTfac = 1 - (-1)^(l1+S+1) + if LSTfac == 0;continue;end + tsum = 0.0 + for i = 1:n_below_kF + k = xr_fm[i]; k2 = k^2 + w = wr[i] + v2 = tV[i,i]; v2n3n = tV_2n3n[i,i] + tsum += k2 * w * Jfac * LSTfac * (v2 + v2n3n/3) + end + sumarrs[threadid()] += tsum + if verbose && abs(tsum) > 1.0 + println("to HF: L $l1 S $S J $J tsum ",@sprintf("%10.4e",tsum)) + end + end + EHF = sum(sumarrs) * 8 / pi^3 + return EHF +end + +function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,to) + barLmax = 6 + mN = (Mp + Mn)/2 + n_mesh = chiEFTobj.params.n_mesh + d6j_int = chiEFTobj.d6j_int + V12mom = chiEFTobj.V12mom + V12mom_2n3n = chiEFTobj.V12mom_2n3n + pw_channels = chiEFTobj.pw_channels + xr_fm = chiEFTobj.xr_fm + wr = chiEFTobj.wr + ts,ws = Gauss_Legendre(-1,1,96) + PLs = [ zeros(Float64,96) for L=0:barLmax] + for L = 0:barLmax + for i in eachindex(ts) + PLs[L+1][i] = Legendre(L,ts[i]) + end + end + + EPT2 = 0.0 + for idx1 in eachindex(V12mom) + Tz,tLp,tL,S,tJ = pw_channels[idx1] + v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] + sqfac1 = hat(tL)*hat(tLp)*hat(tJ) + LSfac1 = 1 - (-1)^(tL+S+1) + + if LSfac1 == 0;continue;end + for idx2 in eachindex(V12mom) + Tz2,Lp,L,S2,J = pw_channels[idx1] + if S != S2; continue;end + LSfac2 = 1 - (-1)^(L+S+1) + if LSfac2 == 0;continue;end + Jfac = (2*J+1) *(2*tJ+1) + v2Mat = V12mom[idx2]; v2Mat_2n3n = V12mom_2n3n[idx2] + sqfac2 = hat(L)*hat(Lp)*hat(J) + + for barL = 0:barLmax + PL = PLs[barL+1] + if !tri_check(L,tLp,barL);continue;end + if !tri_check(Lp,tL,barL);continue;end + if !tri_check(tJ,barL,J);continue;end + if !tri_check(L,barL,tLp);continue;end + if !tri_check(J,barL,tJ);continue;end + if !tri_check(tL,barL,Lp);continue;end + ifac = (-1)^(tL+Lp+barL) + wsym1 = clebschgordan(Float64,L,0,tLp,0,barL,0) *get_dict6jint_for9j(L,S,J,tJ,barL,tLp,d6j_int) + wsym2 = clebschgordan(Float64,Lp,0,tL,0,barL,0) *get_dict6jint_for9j(J,S,Lp,tL,barL,tJ,d6j_int) + + coeff = (4 * pi) * ifac * sqfac1 * sqfac2 *Jfac * LSfac1 * LSfac2 * wsym1 *wsym2 + if coeff == 0.0;continue;end + for i = 1:n_below_kF + ki = xr_fm[i] + wi = wr[i] + for j = n_below_kF+1:n_mesh + kj = xr_fm[j] + wj = wr[j] + v1 = v1Mat[j,i] + v1Mat_2n3n[j,i]/2 + v2 = v2Mat[i,j] + v2Mat_2n3n[i,j]/2 + momfac = (ki^2) *(kj^2)* wi *wj + edeno = hc^2 * (ki^2/mN - kj^2/mN) + for idx_t in eachindex(ts) # theta_pp' integral + Pw = PL[idx_t] * ws[idx_t] + EPT2 += coeff * momfac/edeno * v1 * v2 * Pw + end + end + end + end + end + end + return EPT2 /(4 * pi^5) +end + +function Legendre(n,x) + nmax = Int(ifelse(n%2==0,n//2,(n-1)//2)) + tsum = 0.0 + for k = 0:nmax + tsum += (-1)^k * factorial(big(2*n-2*k)) / factorial(k) / factorial(n-k) / factorial(n-2*k) *x^(n-2*k) + end + ret = tsum / 2^n + return ret +end + +function get_n_below_kF(chiEFTobj;verbose=true) + kF = chiEFTobj.params.kF + xr_fm = chiEFTobj.xr_fm + n_below_kF = 0 + for i = 1:length(xr_fm) + if xr_fm[i] > kF; break; end + n_below_kF = i + end + rho = (2 *kF^3 )/ (3*pi^2) + if verbose;println("kF (fm^-1) $kF rho (fm^-3) $rho");end + return n_below_kF +end \ No newline at end of file diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 971a23ce..2718696b 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -18,34 +18,34 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) mpipm = mpis[1]; mpipm2 = mpipm^2 for pnrank =1:3 tdict = dict_pwch[pnrank] - MN = Ms[pnrank];dwn = 1.0/MN;sq_dwn=dwn^2 - fff = pi / ((2*pi)^3 * MN^2) + MN = Ms[pnrank];dwn = 1.0/MN + fff = pi / ((2*pi)^3) * dwn^2 coeff = -(MN*gA/(2*Fpi))^2 itt = 2 *(pnrank -2) tllsj[1] = itt @inbounds for J=0:jmax lsj = lsjs[J+1] f_idx = 6 - if J==0; f_idx = 3;end + if J==0; f_idx = 3;end @inbounds for i= 1:n_mesh x = xr[i];xdwn = x * dwn;sq_xdwn= xdwn^2 ex = sqrt(1.0+sq_xdwn) @inbounds for j = 1:n_mesh y = xr[j]; ydwn = y*dwn;sq_ydwn= ydwn^2 ey = sqrt(1.0+sq_ydwn) - nfac = 1.0/(x* y* sq_dwn) + nfac = 1.0 / (xdwn * ydwn) ree = 1.0/sqrt(ex*ey) * freg(x,y,4) f_sq!(opfs,xdwn,ydwn) if pnrank != 2 ## pp/nn - cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,nfac,ts,ws,tVs,QLdict) + cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,ts,ws,tVs,QLdict) else ## pn - cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,nfac,ts,ws,tVs,QLdict) - cib_lsj_opep(opfs,x,y,mpipm2,2,J,pnrank,nfac,ts,ws,tVs,QLdict;additive=true) + cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,ts,ws,tVs,QLdict) + cib_lsj_opep(opfs,x,y,mpipm2,2,J,pnrank,ts,ws,tVs,QLdict;additive=true) #if pigamma # cib_lsj_opep(opfs,x,y,mpipm2,2,J,pnrank,nfac,ts,ws,tVs,pigamma;additive=true) #end end - t_fc = hc3 * fff * coeff * ree + t_fc = fff * coeff * ree *hc3 * nfac @inbounds for idx = 1:f_idx @views tllsj[2:5] .= lsj[idx] tl,tlp,tS,tJ = lsj[idx] @@ -53,7 +53,7 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) V12idx = get(tdict,tllsj,-1) if V12idx == -1;continue;end tfac = tVs[idx] * t_fc - V12mom[V12idx][i,j] += tfac + V12mom[V12idx][i,j] += tfac end end end @@ -66,13 +66,17 @@ function fac_pig(beta,c5=0.0) return - (1.0-beta)^2 / (2*beta^2) * log(1+beta) +(1.0+beta)/(2*beta) -2.0*c5 end -function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamma=false;additive=false) +""" + +Ref: R. Machleidt, Phys. Rev. C 63, 024001 (2001). +""" +function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigamma=false;additive=false) x2 = x^2; y2 = y^2 z = (mpi2+x2+y2) / (2.0*x*y) QJ = QJm1 = 0.0 - nfac = facin + nfac = 1.0 if pigamma - nfac = facin * fsalpha/pi + nfac = fsalpha/pi q2s = zeros(Float64,length(ts)) for (i,t) in enumerate(ts) q2 = x2 + y2 -2.0*x*y*t @@ -86,9 +90,9 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamm if J>0;QJm1=QL(z,J-1,ts,ws,QLdict);end end IJ0 = nfac * QJ - IJ1 = nfac * (z * QJ -delta(J,0)) #Eq. (B19) - IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) #Eq. (B20) - IJ3 = nfac * sqrt(J/(J+1)) * (z* QJ - QJm1) #Eq. (B21) + IJ1 = nfac * (z * QJ -delta(J,0)) #Eq. (B18) + IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) #Eq. (B19) + IJ3 = nfac * sqrt(J/(J+1)) * (z* QJ - QJm1) #Eq. (B20) #Eq. (B28) v1 = opfs[1] * IJ0 + opfs[2] *IJ1 v2 = opfs[3] * IJ0 + opfs[4] *IJ2 @@ -100,8 +104,8 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,facin,ts,ws,tVs,QLdict,pigamm if J%2==1 && pnrank!=2; v1 =0.0;end if J%2==0 && pnrank!=2; v2 =0.0;end if J%2!=0 && pnrank!=2; v3=v4=v5=v6=0.0;end - v34 = -sqrt(J*(J+1)) *(v3-v4) - v56 = sqrt(J*(J+1)) * (v5+v6) + v34 = -sqrt(J*(J+1)) * (v3-v4) + v56 = sqrt(J*(J+1)) * (v5+v6) d2j1 = 1.0/(2*J+1) if nterm == 1 phase = ifelse(pnrank==2,-1.0,1.0) diff --git a/src/chiEFTint/renorm.jl b/src/chiEFTint/renorm.jl index 08757068..52656ba0 100644 --- a/src/chiEFTint/renorm.jl +++ b/src/chiEFTint/renorm.jl @@ -69,7 +69,7 @@ function SRG(chiEFTobj,to) sT[i,i] = (x *hc)^2 / (2*rmass) sH[i,i] += (x *hc)^2 / (2*rmass) end - if norm(sH-sH',Inf) > 1.e-6; println(" norm(sH-sH') ", norm(sH-sH',Inf));end + if norm(sH-sH',Inf) > 1.e-6; println("Tz ",@sprintf("%3i",iz)," L $l1 L' $l2 S $S J $J norm(sH-sH') ", norm(sH-sH',Inf));end srg_RK4(sH,sT,sHt,sV,seta,tR,sSRG,face,ds,numit,to) ## overwrite V12 for (i,x) in enumerate(xr_fm) diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index fc92573c..e18f4588 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -99,6 +99,7 @@ mutable struct to specify parameters for chiEFTint - `calc_NN::Bool` calculate NN potential or not - `calc_3N::Bool` calculate density-dependent 3NF (called 2n3n in this package) or not - `coulomb::Bool` calculate coulomb term or not +- `calc_EperA::Bool` calculate E/A with HF(+MBPT) the kF below will be used for density - `hw::Float64` oscillator parameter in MeV - `srg::Bool` carrying out SRG or not - `srg_lambda::Float64` resolution scale for free space SRG in fm``{}^{-1}`` @@ -122,6 +123,7 @@ mutable struct chiEFTparams calc_NN::Bool calc_3N::Bool coulomb::Bool + calc_EperA::Bool hw::Float64 srg::Bool srg_lambda::Float64 @@ -227,7 +229,8 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = hw = 20.0 if use_hw_formula != 0; hw = hw_formula(Anum,use_hw_formula); end srg = true - srg_lambda = 2.0 + srg_lambda = 2.0 + calc_EperA = false tx = "bare";if srg; tx ="srg"*string(srg_lambda);end;if calc_3N; tx="2n3n_"*tx;end tbme_fmt = "snt.bin" fn_tbme = "tbme_em500n3lo_"*tx*"hw"*string(round(Int64,hw))*"emax"*string(emax)*"."*tbme_fmt @@ -240,7 +243,7 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = BetaCM = 0.0 kF = 1.35 LambdaSFR = 0.0 - params = chiEFTparams(n_mesh,pmax_fm,emax,Nnmax,chi_order,calc_NN,calc_3N,coulomb, + params = chiEFTparams(n_mesh,pmax_fm,emax,Nnmax,chi_order,calc_NN,calc_3N,coulomb,calc_EperA, hw,srg,srg_lambda,tbme_fmt,fn_tbme,pottype,LambdaSFR, target_nlj,v_chi_order,n_mesh_P,Pmax_fm,kF,BetaCM) if !isfile(fn_params) @@ -274,6 +277,7 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) if @isdefined(fn_tbme); params.fn_tbme = fn_tbme; end if @isdefined(pottype); params.pottype = pottype; end if @isdefined(coulomb); params.coulomb = coulomb; end + if @isdefined(calc_EperA); params.calc_EperA = calc_EperA; end if @isdefined(target_nlj); params.target_nlj = target_nlj; end if @isdefined(v_chi_order); params.v_chi_order = v_chi_order; end if @isdefined(n_mesh_P); params.n_mesh_P = n_mesh_P; end @@ -289,7 +293,7 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) end if (params.pottype =="emn500n3lo" || params.pottype =="em500n3lo") && params.chi_order > 3 println("chi_order must be <= 3 for pottype=emn500n3lo or em500n3lo, chi_order=3 will be used") - params.chi_order=4 + params.chi_order=3 end if io != nothing println(io,"--- chiEFTparameters used ---") @@ -406,7 +410,7 @@ end write tbme in myg/snt(snt.bin) format """ -function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) +function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) tbme_fmt = params.tbme_fmt target_nlj = params.target_nlj @@ -426,10 +430,11 @@ function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkey vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dict6j,d6j_nabla,key6j) print(io,@sprintf("%4i", iza), @sprintf("%4i", ia), @sprintf("%4i", izb), @sprintf("%4i", ib)) print(io,@sprintf("%4i", izc), @sprintf("%4i", ic), @sprintf("%4i", izd), @sprintf("%4i", id)) - print(io,@sprintf("%4i", Jtot),@sprintf("%20.10e", vv[i,j])) + print(io,@sprintf("%4i", Jtot),@sprintf("%20.10e", vv[i,j]),@sprintf("%20.10e", vv_2n3n[i,j])) println(io,@sprintf("%20.10e", vpp)) elseif tbme_fmt == "snt" || tbme_fmt == "snt.bin" tv = vv[i,j] + tv2n3n = vv_2n3n[i,j] a = ifelse(iza==-1,ia,ia+ofst) b = ifelse(izb==-1,ib,ib+ofst) c = ifelse(izc==-1,ic,ic+ofst) @@ -469,16 +474,16 @@ function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkey vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dict6j,d6j_nabla,key6j) if tbme_fmt == "snt" print(io,@sprintf("%5i", fa),@sprintf("%5i", fb),@sprintf("%5i", fc),@sprintf("%5i", fd)) - print(io,@sprintf("%6i", Jtot),@sprintf("%18.10f", tv)) + print(io,@sprintf("%6i", Jtot),@sprintf("%18.10f", tv),@sprintf("%18.10f", tv2n3n)) println(io,@sprintf("%20.10e", vpp)) elseif tbme_fmt == "snt.bin" write(io,Int16(fa));write(io,Int16(fb)) write(io,Int16(fc));write(io,Int16(fd));write(io, Int16(Jtot)) - write(io,Float32(tv)); write(io,Float32(vpp)) + write(io,Float32(tv));write(io,Float32(tv2n3n)); write(io,Float32(vpp)) elseif tbme_fmt == "snt.bin64" write(io,Int16(fa));write(io,Int16(fb)) write(io,Int16(fc));write(io,Int16(fd));write(io, Int16(Jtot)) - write(io,tv); write(io,vpp) + write(io,tv); write(io,tv2n3n);write(io,vpp) end end end @@ -620,33 +625,34 @@ function write_spes(chiEFTobj::chiEFTparams,io,nljsnt,lp,nTBME,nljdict;bin=false end """ - write_vmom(xr,V12mom,tdict,pnrank,llpSJ_s;label="") + write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int;label="") """ -function write_vmom(xr,V12mom,tdict,pnrank,llpSJ_s;label="") +function write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int,target_LSJ;label="") + n_mesh = chiEFTobj.params.n_mesh + dict_pwch = chiEFTobj.dict_pwch[pnrank] + xr = chiEFTobj.xr_fm + V12mom = chiEFTobj.V12mom tx1d="" itt = 2 *(pnrank -2) for i= 1:n_mesh x = xr[i] - for j = 1:n_mesh - y = xr[j] - if y != x; continue;end - tx = @sprintf("%18.8e", x/hc) - for tmp in llpSJ_s - l,lp,S,J = tmp - V12idx = get(tdict,[itt,l,lp,S,J],-1) - if V12idx==-1 - tx *= @sprintf("%18.8e",0.0) - else - v = V12mom[V12idx][i,j] - tx *= @sprintf("%18.8e",v) - end + tx = @sprintf("%18.8e", x) + for tmp in target_LSJ + L,Lp,S,J = tmp + V12idx = get(dict_pwch,[itt,L,Lp,S,J],-1) + if V12idx==-1 + tx *= @sprintf("%18.8e",0.0) + else + v = V12mom[V12idx][i,i] + tx *= @sprintf("%18.8e",v) end - tx *= "\n" - tx1d *= tx end + tx *= "\n" + tx1d *= tx end io = open("vmom_1d_"*label*".dat","w") + println(io,"\t\t\t ",target_LSJ) println(io,rstrip(tx1d)) close(io) return nothing diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index c169c1c4..de77a355 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -134,7 +134,7 @@ struct `dictTBMEs` contains dictionaries for TBME/monopole - `dictMonopole::Vector{Dict{Vector{Int64},valDictMonopole}}` one can get monopole component of two-body interaction by `dictMonopole[pnrank][key]`, `key` to be ket array like `[1,1]` """ struct dictSnt - dictTBMEs::Vector{Dict{Vector{Int64},Float64}} + dictTBMEs::Vector{Dict{Vector{Int64},Vector{Float64}}} dictMonopole::Vector{Dict{Vector{Int64},valDictMonopole}} end diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index fe476037..e7d410d8 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -140,8 +140,8 @@ function readsnt(sntf,binfo,to) @inbounds for ith = 1:ntbme tkey = zeros(Int64,4) tl = tls[ith] - ci,cj,ck,cl,cJ,cVjj,cVpp = split(tl) - totJ = parse(Float64,cJ); Vjj = parse(Float64,cVjj); Vpp = parse(Float64,cVpp) + ci,cj,ck,cl,cJ,cVjj,cVjj_2n3n,cVpp = split(tl) + totJ = parse(Float64,cJ); Vjj = parse(Float64,cVjj); Vjj_2n3n = parse(Float64,cVjj_2n3n); Vpp = parse(Float64,cVpp) tkey[1] = parse(Int64,ci) tkey[2] = parse(Int64,cj) tkey[3] = parse(Int64,ck) @@ -167,15 +167,15 @@ function readsnt(sntf,binfo,to) end end tdict = dicts[nth] - Vjj *= phase; Vpp *= phase - V2b = Vjj + Vpp*hw/Anum + Vjj *= phase; Vjj_2n3n *= phase; Vpp *= phase + V2b = Vjj + Vjj_2n3n + Vpp*hw/Anum nkey = get_nkey_from_abcdarr(tkey) t = get(tdict,nkey,false) Vcm = 0.0 if t == false - tdict[nkey] = [ [totJ,V2b,Vjj,Vpp*hw,Vcm] ] + tdict[nkey] = [ [totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm] ] else - push!(tdict[nkey],[totJ,V2b,Vjj,Vpp*hw,Vcm]) + push!(tdict[nkey],[totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm]) end end return sps,dicts1b,dicts @@ -276,9 +276,9 @@ function readsnt_bin(sntf,binfo,to;use_Float64=false) org_ijkl = [read(f,Int16) for k=1:4];tkey .= org_ijkl totJ = read(f,Int16) if use_Float64 - Vjj = read(f,Float64); Vpp = read(f,Float64) + Vjj = read(f,Float64); Vjj_2n3n = read(f,Float64); Vpp = read(f,Float64) else - Vjj = Float64(read(f,Float32)); Vpp = Float64(read(f,Float32)) + Vjj = Float64(read(f,Float32)); Vjj_2n3n = Float64(read(f,Float32)); Vpp = Float64(read(f,Float32)) end if !check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to); continue;end nth = 2 @@ -300,16 +300,17 @@ function readsnt_bin(sntf,binfo,to;use_Float64=false) end tdict = dicts[nth] Vjj *= phase + Vjj_2n3n *= phase Vpp *= phase - V2b = Vjj + Vpp*hw/Anum + V2b = Vjj + Vjj_2n3n + Vpp*hw/Anum nkey = get_nkey_from_abcdarr(tkey) t = get(tdict,nkey,false) Vcm= 0.0 tJ = totJ * 1.0 if t == false - tdict[nkey] = [ [tJ,V2b,Vjj,Vpp*hw,Vcm] ] + tdict[nkey] = [ [tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm] ] else - push!(tdict[nkey],[tJ,V2b,Vjj,Vpp*hw,Vcm]) + push!(tdict[nkey],[tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm]) end end close(f) @@ -390,8 +391,10 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) end end - ### store two-body part - dictTBMEs = [ Dict{Vector{Int64},Float64}( ) for pnrank=1:3] + ### store two-body part dictMonopole is used in IMSRG + #dictTBMEs = [ Dict{Vector{Int64},Float64}( ) for pnrank=1:3] + dictTBMEs = [ Dict{Vector{Int64},Vector{Float64}}( ) for pnrank=1:3] + dictMonopole = [ Dict{Vector{Int64},valDictMonopole}( ) for pnrank=1:3] for pnrank=1:3 tdictl = dicts[pnrank] @@ -405,10 +408,14 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) if div(ja+jb,2) != div(jc+jd,2);continue;end ts = tdictl[intkey] sqfac = sqrt( (1+delta(tkey[1],tkey[2])) * (1+delta(tkey[3],tkey[4]))) - vmono = calc_vmono_for_given_abcd(ts,Anum,1.0,false) - tdict[tkey] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,Anum,1.0,false) + tdict[tkey] = [0.0,0.0] + tdict[tkey][1] = vmono *sqfac + tdict[tkey][2] = vmono2n3n *sqfac exkey = [tkey[3],tkey[4],tkey[1],tkey[2]] - tdict[exkey] = vmono *sqfac + tdict[exkey] = [0.0,0.0] + tdict[exkey][1] = vmono *sqfac + tdict[exkey][2] = vmono2n3n *sqfac if tkey[1] == tkey[3] && tkey[2] == tkey[4] vmval = vmono * sqfac / ( (ja+1)*(jb+1) ) tmdict[ [tkey[1],tkey[2]]] = valDictMonopole([vmval,0.0],Vector{Int64}[ ]) @@ -420,8 +427,10 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) exkey[1] = tkey[2]; exkey[2] = tkey[1] ja = sps[tkey[1]].j; jb = sps[tkey[2]].j phasefac = (-1)^(div(ja+jb,2)+1) - vmono = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) - tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) + tdict[exkey] = [0.0,0.0]; tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = [0.0,0.0] + tdict[exkey][1] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][1] = vmono *sqfac + tdict[exkey][2] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][2] = vmono2n3n *sqfac end if tkey[3] != tkey[4] @@ -429,8 +438,11 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) exkey[3] = tkey[4]; exkey[4] = tkey[3] jc = sps[tkey[3]].j; jd = sps[tkey[4]].j phasefac = (-1)^(div(jc+jd,2)+1) - vmono = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) - tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,Anum,phasefac,true) + tdict[exkey] = [0.0,0.0] + tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = [0.0,0.0] + tdict[exkey][1] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][1] = vmono *sqfac + tdict[exkey][2] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][2] = vmono2n3n *sqfac end if ((tkey[1] != tkey[2]) && (tkey[3] != tkey[4])) @@ -440,8 +452,11 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) ja = sps[tkey[1]].j; jb = sps[tkey[2]].j jc = sps[tkey[3]].j; jd = sps[tkey[4]].j phase = (-1)^(div(jc+jd,2)+div(jc+jd,2)) - vmono = calc_vmono_for_given_abcd(ts,Anum,phase,false) - tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,Anum,phase,false) + tdict[exkey] = [0.0,0.0] + tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = [0.0,0.0] + tdict[exkey][1] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][1] = vmono *sqfac + tdict[exkey][2] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][2] = vmono2n3n *sqfac end end end @@ -452,18 +467,21 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) return Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq end -function calc_vmono_for_given_abcd(ts,Anum,phasefac,phaseJ::Bool;calcT=true,calcCM=true) - vmono = 0.0 +function calc_vmono_for_given_abcd(ts,Anum,phasefac,phaseJ::Bool;calcT=true,calcCM=true) + vmono = vmono2n3n = 0.0 for t in ts J = t[1] - if calcT || calcCM - v = t[3] + ifelse(calcT,t[4] /Anum,0.0) + ifelse(calcCM,t[5] * Anum,0.0) + v = 0.0 + if calcT || calcCM + v = t[3] + t[4] + ifelse(calcT,t[5] /Anum,0.0) + ifelse(calcCM,t[6] * Anum,0.0) else - v = t[2] + v = t[3] + t[4] end + v2n3n = t[4] vmono += (2*J+1) * v * phasefac * ifelse(phaseJ,(-1)^J,1.0) + vmono2n3n += (2*J+1) * v2n3n * phasefac * ifelse(phaseJ,(-1)^J,1.0) end - return vmono + return vmono,vmono2n3n end function get_pn_sps(sps) @@ -592,7 +610,9 @@ function def_chan2b(binfo,dicts,sps) intkey = get_nkey_from_abcdarr(tkey) for JV in tdict[intkey] tJ = JV[1] - v = JV[3] + JV[4] /Anum + JV[5] * Anum + #v = JV[3] + JV[4] /Anum + JV[5] * Anum + v = JV[3] + JV[4] + JV[5] /Anum + JV[6] * Anum + if Int(tJ) != J;continue;end vmat[i,j] = vmat[j,i] = v end @@ -627,8 +647,7 @@ end update_1b!(binfo,sps,Hamil) Update one-body(1b) part of Hamiltonian for different target nuclei """ -function update_1b!(binfo,sps,Hamil) - #Hamil = Operator([0.0],[p1b,n1b],V2,true,false) +function update_1b!(binfo,sps,Hamil::Operator) p1b = Hamil.onebody[1]; n1b = Hamil.onebody[2] Anum = binfo.nuc.Aref; hw = binfo.hw ### store one-body part @@ -679,26 +698,30 @@ function update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts;Hcm=nothing) if div(ja+jb,2) != div(jc+jd,2);continue;end ts = tdictl[intkey] sqfac = sqrt( (1+delta(tkey[1],tkey[2])) * (1+delta(tkey[3],tkey[4]))) - vmono = calc_vmono_for_given_abcd(ts,A,1.0,false) - tdict[tkey] = sqfac * vmono + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,A,1.0,false) + tdict[tkey][1] = sqfac * vmono + tdict[tkey][2] = sqfac * vmono2n3n exkey = [tkey[3],tkey[4],tkey[1],tkey[2]] - tdict[exkey] = vmono *sqfac + tdict[exkey][1] = vmono *sqfac + tdict[exkey][2] = vmono2n3n *sqfac if tkey[1] != tkey[2] exkey = copy(tkey) exkey .= tkey exkey[1] = tkey[2]; exkey[2] = tkey[1] ja = sps[tkey[1]].j ; jb = sps[tkey[2]].j phasefac = (-1)^(div(ja+jb,2)+1) - vmono = calc_vmono_for_given_abcd(ts,A,phasefac,true) - tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,A,phasefac,true) + tdict[exkey][1] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][1] = vmono *sqfac + tdict[exkey][2] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][2] = vmono2n3n *sqfac end if tkey[3] != tkey[4] exkey = copy(tkey) exkey[3] = tkey[4]; exkey[4] = tkey[3] jc = sps[tkey[3]].j; jd = sps[tkey[4]].j phasefac = (-1)^(div(jc+jd,2)+1) - vmono = calc_vmono_for_given_abcd(ts,A,phasefac,true) - tdict[exkey] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]] = vmono *sqfac + vmono,vmono2n3n = calc_vmono_for_given_abcd(ts,A,phasefac,true) + tdict[exkey][1] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][1] = vmono *sqfac + tdict[exkey][2] = tdict[[exkey[3],exkey[4],exkey[1],exkey[2]]][2] = vmono2n3n *sqfac end end end @@ -729,7 +752,7 @@ function update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts;Hcm=nothing) intkey = get_nkey_from_abcdarr(tkey) for JV in tdict[intkey] tJ = JV[1] - v = JV[3] + JV[4] /A + JV[5] * A + v = JV[3] + JV[4] + JV[5] /A + JV[6] * A if Int(tJ) != J;continue;end vmat[i,j] = vmat[j,i] = v end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 2947e08e..47c3287d 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,7 +16,7 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="") +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl") @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -30,7 +30,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show nuc = def_nuc(nucs[1],ref,corenuc) binfo = basedat(nuc,sntf,hw,emax_calc,ref) sps,dicts1b,dicts = tfunc(sntf,binfo,to) - Z = nuc.Z; N=nuc.N; A=nuc.A + A=nuc.A BetaCM = chiEFTparams.BetaCM Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) @@ -74,7 +74,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to;fn_params=fn_params) if return_obj; return IMSRGobj;end else if "Rp2" in Operators @@ -159,9 +159,9 @@ function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) tket .= ket tHcm = Hcm[i,j] nkey = get_nkey_from_abcdarr(tkey) - for target in dicts[pnrank][nkey] # [ [totJ,V2b,Vjj,Vpp*hw,Hcm] ] + for target in dicts[pnrank][nkey] # [ [totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Hcm] ] if J != target[1];continue;end - target[5] = tHcm + target[6] = tHcm end end end @@ -187,7 +187,7 @@ function make_dicts_formem(nuc,dicts1b,dict_TM,sps,hw) key = zeros(Int64,4) for tmp in val key[1] = ta; key[2] = tb; key[3] = tc; key[4] = td - totJ,V2bdum,Vjj,Vpp = tmp + totJ,V2bdum,Vjj,Vjj_2n3n,Vpp = tmp phase_ab = (-1)^(div(ja+jb,2)+totJ+1) phase_cd = (-1)^(div(jc+jd,2)+totJ+1) flip_ab = ifelse(ta>tb,true,false) @@ -200,15 +200,16 @@ function make_dicts_formem(nuc,dicts1b,dict_TM,sps,hw) key[1] = k3; key[2] = k4; key[3] = k1; key[4] = k2 end Vjj *= phase + Vjj_2n3n *= phase Vpp *= phase - V2b = Vjj + Vpp*hw/A + V2b = Vjj + Vjj_2n3n + Vpp*hw/A nkey = get_nkey_from_abcdarr(key) t = get(target_dict,nkey,false) vcm = 0.0 if t==false - target_dict[nkey] = [[totJ,V2b,Vjj,Vpp*hw,vcm]] + target_dict[nkey] = [[totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,vcm]] else - push!(target_dict[nkey],[totJ,V2b,Vjj,Vpp*hw,vcm]) + push!(target_dict[nkey],[totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,vcm]) end end end @@ -270,7 +271,8 @@ function recalc_v!(A,dicts) for tkey in keys(tdict) tmp = tdict[tkey] for i in eachindex(tmp) - tmp[i][2] = tmp[i][3] + tmp[i][4]/A + tmp[i][5] *A + #V2b = V + V2n3n + Vpp *hw /A + HCM + tmp[i][2] = tmp[i][3] + tmp[i][4] + tmp[i][5]/A + tmp[i][6] *A end end end @@ -656,7 +658,7 @@ This function returns object with HamiltonianNormalOrdered (HNO) struct type, wh - `Gamma:: Vector{Matrix{Float64}}` two-body int. """ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to; - itnum=100,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) + itnum=300,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT dim1b = div(length(sps),2) mat1b = zeros(Float64,dim1b,dim1b) @@ -796,6 +798,7 @@ function update_FockMat!(h_p,p1b,p_sps,h_n,n1b,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np) end function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan1b;verbose=false) + symfac = 1.0/3 dim1b = size(Vt_pp)[1] dict_pp = dictTBMEs[1];dict_pn = dictTBMEs[2];dict_nn = dictTBMEs[3] Vt_pp .= 0.0; Vt_nn .= 0.0; Vt_pn .= 0.0;Vt_np .= 0.0 @@ -815,8 +818,8 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan rho_ab = rho_p[idx_a,idx_b] tkey[1] = i; tkey[3] = j;tkey[2] = a; tkey[4] = b if a < i; tkey[2] = i; tkey[4] = j;tkey[1] = a; tkey[3] = b; end - vmono = dict_pp[tkey] - Vt_pp[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pp[tkey] + Vt_pp[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n * symfac) # if rho_ab != 0.0; println("pp: i $i j $j a $a b $b rho $rho_ab key $tkey vmono ",vmono/(sps[i].j+1));end if a!=b if a < i @@ -824,8 +827,8 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan else tkey[4] = a; tkey[2] = b end - vmono = dict_pp[tkey] - Vt_pp[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pp[tkey] + Vt_pp[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n * symfac) # if rho_ab !=0.0; println("pp: i $i j $j a $a b $b rho $rho_ab key $tkey vmono ",vmono/(sps[i].j+1));end end end @@ -839,13 +842,13 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan if !(b in Chan1b_n[a]);continue;end rho_ab = rho_n[idx_a,idx_b] tkey[1] = i;tkey[3] = j; tkey[2] = a; tkey[4] = b - vmono = dict_pn[tkey] - Vt_pn[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pn[tkey] + Vt_pn[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n * symfac) #if rho_ab != 0.0; println("pn: i $i j $j a $a b $b rho $rho_ab key $tkey vmono ",vmono/(sps[i].j+1));end if a!=b tkey[1] = i; tkey[3] = j; tkey[2] = b; tkey[4] = a - vmono = dict_pn[tkey] - Vt_pn[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pn[tkey] + Vt_pn[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) #if rho_ab != 0.0; println("pn: i $i j $j a $a b $b rho $rho_ab key $tkey vmono ",vmono/(sps[i].j+1));end end end @@ -858,7 +861,6 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan for idx_j = idx_i:dim1b j = 2*idx_j if !(j in Chan1b_n[i]);continue;end - #println("nnidx idx_i $idx_i idx_j $idx_j") ## tilde(Vn) from Vnn for idx_a = 1:dim1b a = 2*idx_a @@ -868,16 +870,16 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan rho_ab = rho_n[idx_a,idx_b] tkey[1] = i; tkey[3] = j;tkey[2] = a; tkey[4] = b if a < i; tkey[2] = i; tkey[4] = j;tkey[1] = a; tkey[3] = b; end - vmono = dict_nn[tkey] - Vt_nn[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_nn[tkey] + Vt_nn[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) if a!=b if a < i tkey[3] = a; tkey[1] = b else tkey[4] = a; tkey[2] = b end - vmono = dict_nn[tkey] - Vt_nn[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_nn[tkey] + Vt_nn[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) end end end @@ -891,13 +893,13 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan rho_ab = rho_p[idx_a,idx_b] tkey[1] = a ; tkey[3] = b tkey[2] = i; tkey[4] = j - vmono = dict_pn[tkey] - Vt_np[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pn[tkey] + Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) if a!=b tkey[1] = b; tkey[3] = a tkey[2] = i; tkey[4] = j - vmono = dict_pn[tkey] - Vt_np[idx_i,idx_j] += rho_ab * vmono + vmono,vmono2n3n = dict_pn[tkey] + Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) end end end diff --git a/test/runtests.jl~ b/test/runtests.jl~ deleted file mode 100644 index 6d712909..00000000 --- a/test/runtests.jl~ +++ /dev/null @@ -1,59 +0,0 @@ -using NuclearToolkit -using Test - - -@testset "NuclearToolkit.jl" begin - @testset "generate NN potential" begin - @test make_chiEFTint(;fn_params="optional_parameters.jl") - @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") - end - @testset "HFMBPT & VS-IMSRG calculations" begin - hw = 20; emax=2 - nuc = "He4"; core = "He4"; vspace="p-shell" - nucs = ["He4"] - sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" - ## HF-MBPT from snt/snt.bin - @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin - Eref = [1.47561,-5.80114,0.39324] - HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) - Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - @testset "HF" begin - @test (Es1[1] - Eref[1])^2 < 1.e-4 - end - @testset "EMP2" begin - @test (Es1[2] - Eref[2])^2 < 1.e-4 - end - @testset "EMP3" begin - @test (Es1[3] - Eref[3])^2 < 1.e-4 - end - @testset "snt & snt.bin must give identical results" begin - tsntf = replace(sntf,".snt.bin" => ".snt") - HFobj2 = hf_main(nucs,tsntf,hw,emax;return_obj=true) - Es2 = [HFobj2.E0, HFobj2.EMP2, HFobj2.EMP3] - @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 - end - end - @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin - IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) - Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06784128-Es[1]) < 1.e-6 - end - @testset "VSIMSR results under bare EM500,hw20,e2,nmesh50" begin - IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) - Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06784128 - Es[1]) < 1.e-6 - end - @testset "shell model calculation" begin - vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] - Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) - @test ((-10.740-Ens[1])^2 + (-8.428 - Ens[2])^2) < 1.e-6 - end - end - - @testset "2n3n calibration runnable?" begin - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") - @test make_chiEFTint(;nucs=["He4"],itnum=6,optimizer="MCMC",MPIcomm=true) - end -end From 2d0ad4d4e38ea4d560e61d9508d6004512f13da1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 13:54:16 +0900 Subject: [PATCH 070/269] paper.md fixed --- paper/paper.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index fefa72f9..f1d87584 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -27,7 +27,7 @@ It can therefore be difficult to familiarize oneself with the technical details # Statement of need ``NuclearToolkit.jl`` provides self-contained codes for nuclear physics covering from nuclear forces to various nuclear many-body methods. -Users can generate nucleon-nucleon (NN) potentials based on chiral effective field theory [@EMrev1;@EMrev2;@LENPICrev1;@LENPICrev2] and use them in many-body methods such as Hartree-Fock many-body perturbation theory (which is well known as Møller–Plesset method in the community of chemistry) [@ShavittBartlett2009], in-medium similarity renormalization group (IM-SRG) [@StrobergRev19], and valence shell model (configuration interaction method) [@BrownRev;@CourierRev;@OtsukaRev]. +Users can generate nucleon-nucleon (NN) potentials based on chiral effective field theory [@EMrev1;@EMrev2;@LENPICrev1;@LENPICrev2] and use them in many-body methods such as Hartree-Fock many-body perturbation theory (which is well known as Møller–Plesset method in the community of chemistry) [@ShavittBartlett2009], in-medium similarity renormalization group (IM-SRG) [@StrobergRev19], and valence shell model (configuration interaction method) [@BrownRev;@CaurierRev;@OtsukaRev]. In nuclear physics community, many public codes are already available. Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. From c3fb2b707a6f6a0edb3e973e39dfe92827f15dde Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 17:31:17 +0900 Subject: [PATCH 071/269] minor fix --- docs/make.jl | 1 + docs/src/contributing.md | 87 ++++++++++++++++++++++++++++++++++++++++ docs/src/fileformat.md | 9 +++++ docs/src/howtouse.md | 5 +++ docs/src/index.md | 2 +- src/chiEFTint/matter.jl | 4 +- test/mpirun_test.jl | 4 +- 7 files changed, 108 insertions(+), 4 deletions(-) create mode 100644 docs/src/contributing.md diff --git a/docs/make.jl b/docs/make.jl index 2c28655f..470c8d3a 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -19,6 +19,7 @@ makedocs(; "HowToUse" => "howtouse.md", "FileFormat" => "fileformat.md", "Optional parameters" => "parameters.md", + "Contributing to NuclearToolkit" => "contributing.md", "References" => ["ChiEFTint" => "ChiEFTint.md","HartreeFock" => "HartreeFock.md","IMSRG" => "IMSRG.md","ShellModel" => "ShellModel.md"] ], ) diff --git a/docs/src/contributing.md b/docs/src/contributing.md new file mode 100644 index 00000000..4b08a7cb --- /dev/null +++ b/docs/src/contributing.md @@ -0,0 +1,87 @@ +# Contributing to NuclearToolkit.jl + +Feedbacks and contributions to NuclearToolkit.jl are very welcome. +These can be: +- bug report +- submitting a new function or a patch to the bug +- documentation issue +- feature request +- etc. + +For these contributions, it would be nice to let you know a basic policy (the workflow of code development, and LICENSE, shown below) in this package. +It should be noted that the package has been developed by a single author (@SotaYoshida) so far, and thereby the followings are just the author's policy. Comments on development policy are also welcome. + + +## Workfklow of code development + +We use the GitHub to host the package, to track issues/pull requests. + +We use the Julia package, Documenter.jl, to build the document. +About +- release +- + +workflow (which branches to submit PR to, etc) + +GitHub Actions (.github/workflow/) run the test code + +.github/workflows/CI.yml + +When you want to add a new API to the package, which can be called in Julia REPL, you need to export it `src/NuclearToolkit.jl`. + + +### Automated tests on GitHub Actions + +We use GitHub Actions to run the test codes and to build/deploy the document. +When some changes are submitted through a pull request, the test codes are run to check that the changes are not destructive. + +The test codes and yml files specifying them are in `test` in the repository. They checks +- Generating a nucleon-nucleon potential, i.e., input for nuclear many-body methods +- HFMBPT results with it +- IMSRG/VSIMSRG results with it +- shell-model results with the derived effective interaction +- MPI and sampling stuffs are runnable + +If you submit a major change to the code and it brings the changes in the numbers of the result by many-body methods, +it is recommended to contact the main author(s). Otherwise, we appreciate it if you could propose updated test codes. + + +## Report a bug by opening a new issue + +Thank you so much for considering to report bugs! +When you report a bug in the code, please open an issue and make sure to include any information necessary for us to reproduce the bug. + + +## Propose your modification through Pull Requests (PRs) + +You can propose modifications on the package through pull requests. + +### Style Guide for Julia + +If you are new to Julia language, Julia's [Style Guide](https://docs.julialang.org/en/v1/manual/style-guide/) can be usefull to write your own codes. If the current code does not follow the style guide, we would be grateful if you could let us know. + +It is recommended (not always necessarily) to add the so-called 'docstring' to the functions to explain what the function does and to generate document automatically with Documenter.jl. An example is: +```julia +""" + Eval_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) + +Function to calculate the lowest ``n`` wavefunctions and overwrite details to `ψ`. + +# Arguments +- `H::Hamiltonian` the Hamiltonian of the system, see struct `Hamiltonian` for more details. +- `ψ::WaveFunction` the wavefunction, see struct `WaveFunction` for more details. +- `n::Int64` the number of states of interest. +""" +function Show_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) + # write your nice codes here + +end +``` + + +## LICENSE + +Any contribution from you will be the MIT License, same as the package. +Feel free to contact to @SotaYoshida if that's a concern. + + diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index 3fc22972..92ce83e4 100644 --- a/docs/src/fileformat.md +++ b/docs/src/fileformat.md @@ -36,3 +36,12 @@ Here is an example of w.snt. The comments are not written in the outputs of Nucl 1 1 1 1 0 -2.18450 1 1 1 1 2 -0.06650 ``` + +For free space interactions, output of `chiEFTint`, have V2n3n and Vpp terms in addition to the VNN term: +``` +... +! i j k l J _J _J _J + 1 1 1 1 0 -6.4492081719 0.0000000000 -0.0000000000e+00 + 1 2 1 2 0 -1.9671496992 0.0000000000 5.0000000000e-01 +... +``` \ No newline at end of file diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index d6634b9a..29bd23c9 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -9,6 +9,7 @@ A sample of `optional_parameters.jl` is available on the [repository](https://gi The main API is `make_chiEFTint()` and the sample code is given below. ```julia +using NuclearToolkit #1). generate NN interaction file in snt or snt.bin format make_chiEFTint() @@ -48,6 +49,7 @@ You can evaluate ground state properties by the so-called Hartree-Fock many-body You must specify target nuclei, snt file (generated by chiEFTint), harmonic oscillator parameter `hw`, model space size `emax`. ```julia +using NuclearToolkit hw = 20; emax=4 sntf = "path_to_your.snt" #1). you can evaluate HF-MBPT(3) estimate of g.s. energy of the target nuclus @@ -67,6 +69,7 @@ hf_main(nucs,sntf,hw,emax;Operators=["Rp2"]) One can perform in-medium similarity renormalization group (IM-SRG) calculations by specifing the optional argument `doIMSRG=true`: ```julia +using NuclearToolkit hw = 20; emax=4 nucs = ["He4","O16"] sntf = "path_to_your.snt" @@ -82,6 +85,7 @@ You can also perform valence-space IMSRG (VS-IMSRG) decoupling to derive shell-m The API is similar to the IMSRG case, but you must specify `core`, `ref`, and `vspace`. ```julia +using NuclearToolkit hw = 20; emax=4 core = "O16"; vspace="sd-shell", ref="core" nucs = ["Mg24"] @@ -101,6 +105,7 @@ You need to specify the effective interaction (in snt format), number of eigenva to perform shell-model calculations. ```julia +using NuclearToolkit hw = 20; emax=4; vs_sntf = "vsimsrg_sd-shell_coreO16refO16_O16_hw20e4_Delta0.0.snt" n_eigen=10 diff --git a/docs/src/index.md b/docs/src/index.md index 5d0f60a4..73a977e2 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -66,5 +66,5 @@ See the [Optional parameters](parameters) page for more details. NuclearToolkit.jl is designed to be an open-source software and to guarantee reproducibility and transparancy of the future works. Making issues and pull requests are fully welcome. -If you would like to contribute to development of the package and want be an author of future versions of the paper, please do not hesitate to contact me (S.Yoshida). +If you would like to contribute to development of the package, see the [Contributing](contributing) page and please do not hesitate to contact me (S.Yoshida). diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index 2bc8b6c4..00e34b7e 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -12,7 +12,7 @@ function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to) return nothing end -function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) +function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=true) V12mom = chiEFTobj.V12mom V12mom_2n3n = chiEFTobj.V12mom_2n3n pw_channels = chiEFTobj.pw_channels @@ -20,6 +20,8 @@ function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) wr = chiEFTobj.wr nthre = nthreads() sumarrs = zeros(Float64,nthre) + println("n_below_kF $n_below_kF") + println("xr $xr_fm") #@threads for chidx in eachindex(V12mom) tV = V12mom[chidx]; tV_2n3n = V12mom_2n3n[chidx] diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index 6daf9a41..f428c751 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,7 +1,7 @@ import Pkg; Pkg.add("NuclearToolkit") using NuclearToolkit -using .NuclearToolkit -using Test +#using .NuclearToolkit +#using Test @testset "NuclearToolkit.jl" begin @testset "mpirun" begin From df8f2640459afcb33ce6f8472bad477d11a2fb9b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 17:42:32 +0900 Subject: [PATCH 072/269] mpirun fix? --- test/mpirun_test.jl | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index f428c751..2c4b8423 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,7 +1,8 @@ -import Pkg; Pkg.add("NuclearToolkit") -using NuclearToolkit -#using .NuclearToolkit -#using Test +#import Pkg; Pkg.add("NuclearToolkit") +#using NuclearToolkit +include("./src/NuclearToolkit.jl") +using .NuclearToolkit +using Test @testset "NuclearToolkit.jl" begin @testset "mpirun" begin From e77e2aa6267ba884a076c0b907b6e1dc7e26394e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 17:46:36 +0900 Subject: [PATCH 073/269] try to fix mpirun --- test/mpirun_test.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index 2c4b8423..fd0198b5 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,6 +1,6 @@ #import Pkg; Pkg.add("NuclearToolkit") #using NuclearToolkit -include("./src/NuclearToolkit.jl") +include("../src/NuclearToolkit.jl") using .NuclearToolkit using Test From f712a6fd9c2f8fe9384f9e66d45b99cfd394cf4e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 17:53:58 +0900 Subject: [PATCH 074/269] try fix mpirun --- test/mpirun_test.jl | 4 +--- test/mpirun_test.jl~ | 11 +++++++++++ 2 files changed, 12 insertions(+), 3 deletions(-) create mode 100644 test/mpirun_test.jl~ diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index fd0198b5..5154f4ac 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,7 +1,5 @@ #import Pkg; Pkg.add("NuclearToolkit") -#using NuclearToolkit -include("../src/NuclearToolkit.jl") -using .NuclearToolkit +using NuclearToolkit using Test @testset "NuclearToolkit.jl" begin diff --git a/test/mpirun_test.jl~ b/test/mpirun_test.jl~ new file mode 100644 index 00000000..fd0198b5 --- /dev/null +++ b/test/mpirun_test.jl~ @@ -0,0 +1,11 @@ +#import Pkg; Pkg.add("NuclearToolkit") +#using NuclearToolkit +include("../src/NuclearToolkit.jl") +using .NuclearToolkit +using Test + +@testset "NuclearToolkit.jl" begin + @testset "mpirun" begin + @test make_chiEFTint(;nucs=["He4"],itnum=10,optimizer="MCMC",MPIcomm=true) + end +end From f5fbb4a162c9c2731d72f669ac5dbb589f6a4653 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 17:57:38 +0900 Subject: [PATCH 075/269] project --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 6a3abae7..7b746c21 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -56,7 +56,7 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia ./test/mpirun_test.jl + - run: mpiexec -n 4 julia --project="." ./test/mpirun_test.jl docs: name: Documentation From af4346ae5abf7659a18a307779e9f4626abe5f1f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 19:16:46 +0900 Subject: [PATCH 076/269] v0.2.2 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 7b66dd9e..aaebcf9b 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.1" +version = "0.2.2" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From 67907a55b94dff1652b27934faac54719406ba78 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 22:35:11 +0900 Subject: [PATCH 077/269] stable batch added --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index a9ea8433..cf25b0b5 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,6 @@ # NuclearToolkit.jl +[![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://SotaYoshida.github.io/NuclearToolkit.jl/stable) [![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://SotaYoshida.github.io/NuclearToolkit.jl/dev) [![Build Status](https://github.com/SotaYoshida/NuclearToolkit.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/SotaYoshida/NuclearToolkit.jl/actions/workflows/CI.yml?query=branch%3Amain) From 582f12a422c73beba556af53b65de6d580aee422 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 4 Oct 2022 23:22:20 +0900 Subject: [PATCH 078/269] mpirun fix --- .github/workflows/CI.yml | 2 +- test/mpirun_test.jl | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 7b746c21..11e82d12 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -56,7 +56,7 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia --project="." ./test/mpirun_test.jl + - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl docs: name: Documentation diff --git a/test/mpirun_test.jl b/test/mpirun_test.jl index 5154f4ac..a5f6553e 100644 --- a/test/mpirun_test.jl +++ b/test/mpirun_test.jl @@ -1,4 +1,3 @@ -#import Pkg; Pkg.add("NuclearToolkit") using NuclearToolkit using Test From 0be1c3aa4cda546acc5d2ce082faf9d0faa027d1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 10:30:40 +0900 Subject: [PATCH 079/269] minor fix on docs --- docs/src/contributing.md | 59 +++++++++++++++++++++++++--------------- 1 file changed, 37 insertions(+), 22 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 4b08a7cb..5ebf0b4e 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -1,5 +1,7 @@ # Contributing to NuclearToolkit.jl +Thank you for considering contributing to this package. + Feedbacks and contributions to NuclearToolkit.jl are very welcome. These can be: - bug report @@ -8,26 +10,27 @@ These can be: - feature request - etc. -For these contributions, it would be nice to let you know a basic policy (the workflow of code development, and LICENSE, shown below) in this package. -It should be noted that the package has been developed by a single author (@SotaYoshida) so far, and thereby the followings are just the author's policy. Comments on development policy are also welcome. +For these contributions, it would be nice to let you know a basic policy (the workflow of code development and LICENSE, shown below) in this package. +Note that the package has been developed by a single author (@SotaYoshida) so far, and thereby the followings are just the author's policy. Comments on the development policy itself are also welcome. ## Workfklow of code development We use the GitHub to host the package, to track issues/pull requests. -We use the Julia package, Documenter.jl, to build the document. -About -- release -- +The document is built using [Documenter.jl](https://juliadocs.github.io/Documenter.jl/stable/), +which is a package for building documentation from docstrings and markdown files. +It is automized to build and deploy the document by GitHub Actions. -workflow (which branches to submit PR to, etc) +A typical workfklow is the following: -GitHub Actions (.github/workflow/) run the test code +1. clone or folk the repository and modify the code and/or document locally -.github/workflows/CI.yml +2. propose modifications through a pull request (PR) to **'dev' branch** -When you want to add a new API to the package, which can be called in Julia REPL, you need to export it `src/NuclearToolkit.jl`. +3. if the PR passes the automated tests, it will be merged + +4. At some point, we tag and release, which is done automatically by instructing the JuliaRegistrator bot to do so. ### Automated tests on GitHub Actions @@ -35,37 +38,47 @@ When you want to add a new API to the package, which can be called in Julia REPL We use GitHub Actions to run the test codes and to build/deploy the document. When some changes are submitted through a pull request, the test codes are run to check that the changes are not destructive. -The test codes and yml files specifying them are in `test` in the repository. They checks +The test jobs are specified in yml files like `.github/workflows/CI.yml` and one can find the test code in `test/` of the repository. + +They checks - Generating a nucleon-nucleon potential, i.e., input for nuclear many-body methods -- HFMBPT results with it -- IMSRG/VSIMSRG results with it -- shell-model results with the derived effective interaction +- HFMBPT results with the NN-potential +- IMSRG/VSIMSRG results the NN-potential +- shell-model results with the derived effective interaction by VS-IMSRG - MPI and sampling stuffs are runnable -If you submit a major change to the code and it brings the changes in the numbers of the result by many-body methods, +If you submit a major change to the code and it brings the changes in the results by many-body methods, it is recommended to contact the main author(s). Otherwise, we appreciate it if you could propose updated test codes. -## Report a bug by opening a new issue +## Reporting bugs by opening a new issue Thank you so much for considering to report bugs! -When you report a bug in the code, please open an issue and make sure to include any information necessary for us to reproduce the bug. +When you report a bug in the code, please open an new issue from [Here](https://github.com/SotaYoshida/NuclearToolkit.jl/issues). +Please make sure to include any information necessary for us to reproduce the errors. Thanks! +## Propose modifications through Pull Requests (PRs) -## Propose your modification through Pull Requests (PRs) +You can propose modifications you made on the package through pull requests. + +* As stated above, plaease consider to make test codes matching to your modifications. + +* Please make sure to submit your PR to `develop` branch. The 'main' branch will be protected by 'github branch protection'. + +As this package is currently being developed by a single author, branching rules such as git-flow and GitHub Flow have not been adopted. +When we got contributors, the branch-rule will be set upon discussions. -You can propose modifications on the package through pull requests. ### Style Guide for Julia If you are new to Julia language, Julia's [Style Guide](https://docs.julialang.org/en/v1/manual/style-guide/) can be usefull to write your own codes. If the current code does not follow the style guide, we would be grateful if you could let us know. -It is recommended (not always necessarily) to add the so-called 'docstring' to the functions to explain what the function does and to generate document automatically with Documenter.jl. An example is: +It is recommended (not always necessarily) to add the so-called 'docstring' to the functions to explain what the function does and to generate document with Documenter.jl. An example is: ```julia """ Eval_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) -Function to calculate the lowest ``n`` wavefunctions and overwrite details to `ψ`. +Function to calculate the lowest ``n`` wavefunctions and overwrite results to `ψ`. # Arguments - `H::Hamiltonian` the Hamiltonian of the system, see struct `Hamiltonian` for more details. @@ -78,10 +91,12 @@ function Show_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) end ``` +When you want to add a new API to the package, which can be called in Julia REPL, you need to export it `src/NuclearToolkit.jl`. + ## LICENSE -Any contribution from you will be the MIT License, same as the package. +Any contribution from you will be under the MIT License, as well as the package itself. Feel free to contact to @SotaYoshida if that's a concern. From c47f97b2542c55976b6ee4d77e216d8709ff39ae Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 10:31:12 +0900 Subject: [PATCH 080/269] minor fix on docs --- docs/src/contributing.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 5ebf0b4e..03693325 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -61,7 +61,7 @@ Please make sure to include any information necessary for us to reproduce the er You can propose modifications you made on the package through pull requests. -* As stated above, plaease consider to make test codes matching to your modifications. +* As stated above, please consider to make test codes matching to your modifications. * Please make sure to submit your PR to `develop` branch. The 'main' branch will be protected by 'github branch protection'. From 7936224af168fb5492b759a4ac849bd39c7f11b2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 13:12:52 +0900 Subject: [PATCH 081/269] docs modified --- docs/src/contributing.md | 2 +- docs/src/index.md | 28 ++++++++++++++++------------ 2 files changed, 17 insertions(+), 13 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 03693325..36fd2906 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -91,7 +91,7 @@ function Show_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) end ``` -When you want to add a new API to the package, which can be called in Julia REPL, you need to export it `src/NuclearToolkit.jl`. +When you want to add a new API to the package, which can be called in Julia REPL, you need to export it at `src/NuclearToolkit.jl`. ## LICENSE diff --git a/docs/src/index.md b/docs/src/index.md index 73a977e2..e46cb148 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -11,23 +11,27 @@ Second, add the package in Pkg mode julia>]add NuclearToolkit ``` -Too see how to run the code, it is strongly recommended to clone the repository. - -sample script `sample_script.jl` in the repository performs -- calculating NN potential by Chiral EFT -- HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation -- shell-model calculations with the effective interaction derived by VS-IMSRG - -in sequence. One can try as follows -```bash -julia -t 8 sample_script.jl -``` - Please make sure to use the latest version of the package. Update can be done with ```julia julia>]up NuclearToolkit ``` +You can try the package by 1. or 2.: + +1. clone the repository and run `sample_script.jl` in the repository + + ```bash + julia -t 8 sample_script.jl + ``` + + This performs: + - calculating NN potential by Chiral EFT + - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation + - shell-model calculations with the effective interaction derived by VS-IMSRG + +2. Try sample codes in [HowToUse](howtouse) page. + + ## Package features and building blocks NuclearToolkit.jl provides a self-contained set of nuclear structure calculation codes covering from nuclear force to many-body methods (HF/HFMBPT, IM-SRG/VS-IMSRG, shell model, etc.). From 37f35a761941d6f23bc86613da6ae85104aa6eef Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 13:47:22 +0900 Subject: [PATCH 082/269] update docs --- docs/src/contributing.md | 10 +++++----- docs/src/fileformat.md | 2 +- docs/src/index.md | 24 +++++++++++++----------- docs/src/parameters.md | 6 ++++-- 4 files changed, 23 insertions(+), 19 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 36fd2906..d1d28827 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -47,9 +47,8 @@ They checks - shell-model results with the derived effective interaction by VS-IMSRG - MPI and sampling stuffs are runnable -If you submit a major change to the code and it brings the changes in the results by many-body methods, -it is recommended to contact the main author(s). Otherwise, we appreciate it if you could propose updated test codes. - +!!! note + If you submit a major change to the code, please consider to update the test codes mathing to your modifications. ## Reporting bugs by opening a new issue @@ -91,12 +90,13 @@ function Show_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) end ``` -When you want to add a new API to the package, which can be called in Julia REPL, you need to export it at `src/NuclearToolkit.jl`. +!!! note + When you want to add a new API to the package, which can be called in Julia REPL, you need to export it at `src/NuclearToolkit.jl`. ## LICENSE -Any contribution from you will be under the MIT License, as well as the package itself. +Any contribution from you will be under the [MIT License](https://opensource.org/licenses/MIT), as well as the package itself. Feel free to contact to @SotaYoshida if that's a concern. diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index 92ce83e4..c516751d 100644 --- a/docs/src/fileformat.md +++ b/docs/src/fileformat.md @@ -37,7 +37,7 @@ Here is an example of w.snt. The comments are not written in the outputs of Nucl 1 1 1 1 2 -0.06650 ``` -For free space interactions, output of `chiEFTint`, have V2n3n and Vpp terms in addition to the VNN term: +For free space interactions, output of `chiEFTint`, they have V2n3n and Vpp terms in addition to the VNN term: ``` ... ! i j k l J _J _J _J diff --git a/docs/src/index.md b/docs/src/index.md index e46cb148..c9bb0348 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -18,21 +18,20 @@ julia>]up NuclearToolkit You can try the package by 1. or 2.: -1. clone the repository and run `sample_script.jl` in the repository - - ```bash - julia -t 8 sample_script.jl - ``` +1. clone the repository and run `sample_script.jl` in the repository like - This performs: - - calculating NN potential by Chiral EFT - - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation - - shell-model calculations with the effective interaction derived by VS-IMSRG + ```bash + julia -t 8 sample_script.jl + ``` + This performs: + - calculating NN potential by Chiral EFT + - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation + - shell-model calculations with the effective interaction derived by VS-IMSRG 2. Try sample codes in [HowToUse](howtouse) page. -## Package features and building blocks +## Package features NuclearToolkit.jl provides a self-contained set of nuclear structure calculation codes covering from nuclear force to many-body methods (HF/HFMBPT, IM-SRG/VS-IMSRG, shell model, etc.). @@ -43,6 +42,8 @@ In the author's personal opinion, it would be too difficult for students (especi The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python scripts to run the Fortran/C++ codes. The code can be easily executed on either a laptop or a supercomputer. While NuclearToolkit covers a wide range of methods, the overall code length is still in a few tens of thousands, including "docstring" to generate the document. +## Building blocks + - [ChiEFTint](ChiEFTint): NN interaction from Chiral EFT ~ 6,500 lines. - EM (Entem & Machleidt) N3L0 - EMN (Entem, Machleidt, Nosyk) N4LO @@ -57,7 +58,8 @@ While NuclearToolkit covers a wide range of methods, the overall code length is - Valence-space IMSRG (VS-IMSRG) - derive effective interaction for shell-model calculations - consistent VSIMSRG flow to get effective operators -- [ShellModel.jl](ShellModel) ~ 5,000 lines. +- [ShellModel.jl](ShellModel): valence shell model code ~ 5,000 lines. + This was originally developed as [an independent package] (https://github.com/SotaYoshida/ShellModel.jl). - shell model calculations - construct approximate wavefunctions with eigenvector continuation diff --git a/docs/src/parameters.md b/docs/src/parameters.md index 55a52ee6..24c2de69 100644 --- a/docs/src/parameters.md +++ b/docs/src/parameters.md @@ -15,13 +15,15 @@ If you do not specify the optional argument `fn_params`, the pacakege tries to r - `chi_order::Int64`, order of chiral EFT potenteial (0:LO 1:NLO 2:NNLO 3:N3LO 4:N4LO) - `calc_NN::Bool`, calculate NN part - `calc_3N::Bool`, calculate eff2n (2n3n) part - - `hw::Float64` hbaromega + - `coulomb::Bool`, calculate Coulomb term + - `calc_EperA::Bool`, calculate E/A + - `hw::Float64` hbar omega in MeV - `srg::Bool`, SRG transformation (NN-only) - `srg_lambda::Float64`, resolution scale for SRG in ``fm^{-1}`` - `tbme_fmt::String` "snt" or "snt.bin" is supported - `fn_tbme::String` file name of output interaction - `pottype::String` potential type (em500n3lo,emn500n3lo,emn500n4lo) - - `kF::Float64` Fermi momentum for 2n3n + - `kF::Float64` Fermi momentum for 2n3n in fm``^{-1}`` * For IMSRG - `smax::Float64` max flow parameter `s` - `dsmax::Float64` maximum step size for IMSRG flow From a150b4830d86056224fc065dbcf80558ef00fcf8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 13:56:46 +0900 Subject: [PATCH 083/269] docs modified --- docs/src/contributing.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index d1d28827..14957f99 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -26,7 +26,7 @@ A typical workfklow is the following: 1. clone or folk the repository and modify the code and/or document locally -2. propose modifications through a pull request (PR) to **'dev' branch** +2. propose modifications through a pull request (PR) to **`develop` branch** 3. if the PR passes the automated tests, it will be merged @@ -40,7 +40,7 @@ When some changes are submitted through a pull request, the test codes are run t The test jobs are specified in yml files like `.github/workflows/CI.yml` and one can find the test code in `test/` of the repository. -They checks +The current test codes check - Generating a nucleon-nucleon potential, i.e., input for nuclear many-body methods - HFMBPT results with the NN-potential - IMSRG/VSIMSRG results the NN-potential From f1ff4f6334ceb0d20b5160bd9b0d0381caacfcf1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 5 Oct 2022 18:03:41 +0900 Subject: [PATCH 084/269] verbose option changed and minor fix of docs --- docs/src/contributing.md | 8 +++----- src/chiEFTint/matter.jl | 7 ++----- 2 files changed, 5 insertions(+), 10 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 14957f99..60bd78e7 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -20,9 +20,9 @@ We use the GitHub to host the package, to track issues/pull requests. The document is built using [Documenter.jl](https://juliadocs.github.io/Documenter.jl/stable/), which is a package for building documentation from docstrings and markdown files. -It is automized to build and deploy the document by GitHub Actions. +It is automized to build and deploy the document using GitHub Actions. -A typical workfklow is the following: +A typical workfklow of code development is the following: 1. clone or folk the repository and modify the code and/or document locally @@ -97,6 +97,4 @@ end ## LICENSE Any contribution from you will be under the [MIT License](https://opensource.org/licenses/MIT), as well as the package itself. -Feel free to contact to @SotaYoshida if that's a concern. - - +Feel free to contact to @SotaYoshida if that's a concern. \ No newline at end of file diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index 00e34b7e..243095a5 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -12,7 +12,7 @@ function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to) return nothing end -function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=true) +function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) V12mom = chiEFTobj.V12mom V12mom_2n3n = chiEFTobj.V12mom_2n3n pw_channels = chiEFTobj.pw_channels @@ -20,10 +20,7 @@ function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=true) wr = chiEFTobj.wr nthre = nthreads() sumarrs = zeros(Float64,nthre) - println("n_below_kF $n_below_kF") - println("xr $xr_fm") - #@threads - for chidx in eachindex(V12mom) + @threads for chidx in eachindex(V12mom) tV = V12mom[chidx]; tV_2n3n = V12mom_2n3n[chidx] Tz,l1,l2,S,J = pw_channels[chidx] if l1 != l2; continue;end From 11b01f28b815cc58f6977ef0885a33aa40977f7f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 6 Oct 2022 09:41:45 +0900 Subject: [PATCH 085/269] #31 using DOI and minor fix done --- paper/paper.md | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/paper/paper.md b/paper/paper.md index f1d87584..e4e572ec 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -33,7 +33,8 @@ In nuclear physics community, many public codes are already available. Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. People are using those various codes, which are typically written in FORTRAN/Fortran, C++, etc., and call them in their homemade shell or Python scripts. `NuclearToolkit.jl`, which is not a wrapper of those existing codes, provides -a new interface that combines these various methods into one and works on both laptops and supercomputers in almost the same way. That is achieved by high readability and portability of Julia language[@Bezanson2012]. +a new interface that combines these various methods into one and works on both laptops and supercomputers in almost the same way. +That is achieved by high readability and portability of Julia language[@Bezanson2012]. This code has been used in previous works [@PTEPSY;@SY2n3n] From 23b49bb7cd546f3e5bd4875c32134b209ee929df Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 11 Oct 2022 23:55:29 +0900 Subject: [PATCH 086/269] test fixed & some integrals are improved --- .github/workflows/CI.yml | 1 + docs/src/howtouse.md | 7 ++ docs/src/index.md | 6 +- docs/src/parameters.md | 2 +- src/chiEFTint/dict_LECs.jl | 12 +-- src/chiEFTint/main_chiEFTint.jl | 52 +++++++--- src/chiEFTint/matter.jl | 15 +-- src/chiEFTint/pionexchange.jl | 160 +++++++++++++++++-------------- src/chiEFTint/struct_const_io.jl | 15 ++- test/runtests.jl | 10 +- 10 files changed, 169 insertions(+), 111 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 11e82d12..c70c227d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,6 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} + - {version: '1.7', os: Windows, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 29bd23c9..c79e3db8 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -26,8 +26,13 @@ make_chiEFTint(;itnum=5,nucs=["O16"],optimizer="MCMC") ### Working on a super-computer + In NuclearToolkit.jl, many-nodes calculation utilizing MPI.jl is supported for LECs calibration with HF-MBPT. +!!! note + For now, utilizing MPI is limited to LECs calibration with HF-MBPT & MCMC. One cannot benefit from many-node parallelization for most of many-body methods in the package. If you have feature requests on it or are willing to contribute along this line, please make an issue. + + A sample script, let's call `mpisample.jl`, can be something like this: ```julia using NuclearToolkit @@ -99,6 +104,8 @@ nucs = ["Mg24"] hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nucl",valencespace=vspace) ``` +The output of VS-IMSRG is always in ".snt" format, which can be used in shell-model part of the package or [KSHELL](https://sites.google.com/alumni.tsukuba.ac.jp/kshell-nuclear/). + ## valence shell-model calculations You need to specify the effective interaction (in snt format), number of eigenvalues, and target total J diff --git a/docs/src/index.md b/docs/src/index.md index c9bb0348..167eb3b7 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -20,12 +20,12 @@ You can try the package by 1. or 2.: 1. clone the repository and run `sample_script.jl` in the repository like - ```bash - julia -t 8 sample_script.jl + ``` + $ julia -t 8 sample_script.jl ``` This performs: - - calculating NN potential by Chiral EFT + - calculating NN potential from Chiral EFT - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation - shell-model calculations with the effective interaction derived by VS-IMSRG 2. Try sample codes in [HowToUse](howtouse) page. diff --git a/docs/src/parameters.md b/docs/src/parameters.md index 24c2de69..ef708906 100644 --- a/docs/src/parameters.md +++ b/docs/src/parameters.md @@ -20,7 +20,7 @@ If you do not specify the optional argument `fn_params`, the pacakege tries to r - `hw::Float64` hbar omega in MeV - `srg::Bool`, SRG transformation (NN-only) - `srg_lambda::Float64`, resolution scale for SRG in ``fm^{-1}`` - - `tbme_fmt::String` "snt" or "snt.bin" is supported + - `tbme_fmt::String` file format of matrix-elements of free-space interaction. "snt" or "snt.bin" is supported - `fn_tbme::String` file name of output interaction - `pottype::String` potential type (em500n3lo,emn500n3lo,emn500n4lo) - `kF::Float64` Fermi momentum for 2n3n in fm``^{-1}`` diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 06590c4b..dc0ec30c 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -22,7 +22,7 @@ function dict_em500n3lo() dLECs=Dict{String,Float64}() ## LO con 10^4 GeV^-2 dLECs["C0_1S0"] = -0.147167 - dLECs["C0_3S1"] = -0.11897839697675265 + dLECs["C0_3S1"] = -0.118972496 dLECs["C_CSB"] = 0.00049950 dLECs["C_CIB"] = 0.00069075 ## NLO con 10^4 GeV^-4 @@ -182,7 +182,7 @@ function dict_emn500n4lo() dLECs["D_3P2"] = 5.342585336 dLECs["hD_3S1"] = -2.949089421 dLECs["D_3S1"] = -20.793199632 - dLECs["hD_3SD1"] = 1.345478412 + dLECs["hD_3SD1"] = 1.3545478412 dLECs["D_3SD1"] = 2.176852098 dLECs["D_3D1"] = -6.01826561 dLECs["D_1D2"] = -1.545851484 @@ -201,10 +201,10 @@ function dict_emn500n4lo() dLECs["c4_NNLO"] = 4.17 ## for density-dependent NN, c1,c3,c4 can be different from genuine NN part dLECs["ct1_NNLO"] = -1.10 - dLECs["ct3_NNLO"] = -4.4 - dLECs["ct4_NNLO"] = 4.09 - dLECs["cD"] = -0.2766 - dLECs["cE"] = 0.8202 + dLECs["ct3_NNLO"] = -5.44 + dLECs["ct4_NNLO"] = 4.12 + dLECs["cD"] = -0.286 + dLECs["cE"] = 0.452 # dLECs["ct1_NNLO"] = -0.73 # dLECs["ct3_NNLO"] = -3.38 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 35921c7b..14244337 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -1,5 +1,5 @@ """ - make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[]) + make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false) The interface function in chiEFTint. This generates NN-potential in momentum space and then transforms it in HO basis to give inputs for many-body calculations. @@ -13,8 +13,10 @@ The function is exported and can be simply called make_chiEFTint() in your scrip - `optimizer::String` method for LECs calibration. "MCMC","LHS","BayesOpt" are available - `MPIcomm::Bool`, to carry out LECs sampling with HF-MBPT and affine inveriant MCMC - `Operators::Vector{String}` specifies operators you need to use in LECs calibrations +- `fn_params::String` path to file specifying the optional parameters +- `write_vmom::Bool` to write out in vmom partial wave channels """ -function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl") +function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false) to = TimerOutput() do2n3ncalib=false if (optimizer!="" && nucs != []) || MPIcomm @@ -23,21 +25,21 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) - @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to) + @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to;io=io) @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) - # QLdict = chiEFTobj.util_2n3n.QWs.QLdict - # println("keys QLdict[J=2] ",keys(QLdict[3])) - - target_LSJ = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[3,3,1,3]];write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") + if write_vmom + target_LSJ = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[3,3,1,3]] + write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") + end if do2n3ncalib #calibrate 2n3n LECs by HFMBPT ## not yet updated to seperate 2n3n from NN caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file calc_vmom_3nf(chiEFTobj,1,to) - if chiEFTobj.params.calc_EperA; calc_nuclearmatter_in_momspace(chiEFTobj,to);end + if chiEFTobj.params.calc_EperA; calc_nuclearmatter_in_momspace(chiEFTobj,to,io);end #add2n3n(chiEFTobj,to) @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) end @@ -62,7 +64,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax) ## prep. momentum mesh xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc - pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) + pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) V12mom = [ zeros(Float64,params.n_mesh,params.n_mesh) for i in eachindex(pw_channels)] V12mom_2n3n = [ zeros(Float64,params.n_mesh,params.n_mesh) for i in eachindex(pw_channels)] ## prep. radial functions @@ -80,7 +82,8 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params opfs = [ zeros(Float64,11) for i=1:5]#T,SS,C,LS,SL terms f_ss!(opfs[2]);f_c!(opfs[3]) ## prep. Gauss point for integrals - ts, ws = Gauss_Legendre(-1,1,96) + #ts, ws = Gauss_Legendre(-1,1,96) + ts, ws = Gauss_Legendre(-1,1,40) ## prep. for TBMEs infos,izs_ab,nTBME = make_sp_state(params;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") @@ -199,21 +202,35 @@ end To calculate Legendre functions of second kind, which are needed for pion-exchange contributions, by Gauss-Legendre quadrature. """ -function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.e+1) +function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.0,factor_vec=Float64[]) if J < 0; return 0.0;end + if length(factor_vec) != 0 + QL_numefac = QL_numeric_fac(z,J,ts,ws,factor_vec) + # QL_numedic_fac = QL_numeric_dict(z,J,ts,ws,QLdict) * factor_vec[1] + + # if abs(QL_numefac-QL_numedic_fac) > 1.e-6 + # println("J $J QLcheck numefac $QL_numefac numedic $QL_numedic_fac") + # end + return QL_numefac + end + + return QL_numeric_dict(z,J,ts,ws,QLdict) + if z > zthreshold return QL_numeric_dict(z,J,ts,ws,QLdict) else return QL_recursive(z,J) end - return s end -function QL_numeric_dict(z,J,ts,ws,QLdict) +function QL_numeric_dict(z,J,ts,ws,QLdict,factor_vec=Float64[]) ret = 0.0 tval = get(QLdict[J+1],z,0.0) if tval == 0.0 ret = QL_numeric(z,J,ts,ws) QLdict[J+1][z] = ret + if length(factor_vec) != 0 + ret = QL_numeric_fac(z,J,ts,ws,factor_vec) + end else ret = tval end @@ -226,6 +243,13 @@ function QL_numeric(z,J,ts,ws) end return ret end +function QL_numeric_fac(z,J,ts,ws,factor_vec::Vector{Float64}) + ret = 0.0 + @inbounds for (i,t) in enumerate(ts) + ret += factor_vec[i] * ws[i] * (1.0-t*t)^J / (2*(z-t))^(J+1) + end + return ret +end function QL_recursive(z,J) s = 0.0 logpart = log( abs((1.0+z)/(1.0-z)) ) @@ -675,7 +699,7 @@ function Calc_Deuteron(chiEFTobj::ChiralEFTobject,to;io=stdout) H_d .+= T_d evals,evecs = eigen(H_d) E_d = minimum(evals) - println(io,"Deuteron energy:",@sprintf("%10.5f",E_d)," MeV") + #println(stdout,"Deuteron energy:",@sprintf("%12.6f",E_d)," MeV") return E_d end diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index 243095a5..93fefd67 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -1,13 +1,16 @@ """ Reference: K.Hebeler & A.Schwenk, Phys. Rev. C 82, 014314 (2010). """ -function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to) +function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to,io) n_below_kF = get_n_below_kF(chiEFTobj) - TperA = 3*hc^2 *chiEFTobj.params.kF^2 /(5*2* (Mp+Mn)/2) + kF = chiEFTobj.params.kF + rho = (2 *kF^3 )/ (3*pi^2) + println(io,"kF (fm^-1) $kF rho (fm^-3) $rho n_below_kF $n_below_kF") + TperA = 3*hc^2 *kF^2 /(5*2* (Mp+Mn)/2) EHF = calc_EperA_HF(chiEFTobj,n_below_kF) - @timeit to "EPT2-matter" EPT2 = calc_EperA_PT2(chiEFTobj,n_below_kF,to) + EPT2 = calc_EperA_PT2(chiEFTobj,n_below_kF,to) E = TperA + EHF + EPT2 - println("kinetic ",@sprintf("%10.3f",TperA)," EHF/A ",@sprintf("%10.3f",EHF)," EPT2/A ",@sprintf("%15.8f",EPT2), + println(io,"kinetic ",@sprintf("%10.3f",TperA)," EHF/A ",@sprintf("%10.3f",EHF)," EPT2/A ",@sprintf("%15.8f",EPT2), " E(1) ", @sprintf("%10.3f",E-EPT2)," E(1+2) ",@sprintf("%10.3f",E)) return nothing end @@ -131,8 +134,6 @@ function get_n_below_kF(chiEFTobj;verbose=true) for i = 1:length(xr_fm) if xr_fm[i] > kF; break; end n_below_kF = i - end - rho = (2 *kF^3 )/ (3*pi^2) - if verbose;println("kF (fm^-1) $kF rho (fm^-3) $rho");end + end return n_below_kF end \ No newline at end of file diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 2718696b..736eefda 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -1,17 +1,16 @@ """ - OPEP(chiEFTobj,to;pigamma=true,debugmode=false) + OPEP(chiEFTobj,to;pigamma=false) calc. One-pion exchange potential in the momentum-space Reference: R. Machleidt, Phys. Rev. C 63 024001 (2001). """ -function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) +function OPEP(chiEFTobj,to;pigamma=false) ts = chiEFTobj.ts; ws = chiEFTobj.ws; xr = chiEFTobj.xr; V12mom = chiEFTobj.V12mom dict_pwch = chiEFTobj.dict_pwch; lsjs = chiEFTobj.lsjs; tllsj = chiEFTobj.tllsj opfs = chiEFTobj.opfs; QLdict = chiEFTobj.util_2n3n.QWs.QLdict n_mesh = chiEFTobj.params.n_mesh - hc3 = hc^3 tVs = zeros(Float64,6) opfs = zeros(Float64,8) mpi0 = mpis[2]; mpi02 = mpi0^2 @@ -19,14 +18,13 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) for pnrank =1:3 tdict = dict_pwch[pnrank] MN = Ms[pnrank];dwn = 1.0/MN - fff = pi / ((2*pi)^3) * dwn^2 - coeff = -(MN*gA/(2*Fpi))^2 + fff = - gA2 * pi / ((2*Fpi)^2 * (2*pi)^3) itt = 2 *(pnrank -2) tllsj[1] = itt @inbounds for J=0:jmax lsj = lsjs[J+1] f_idx = 6 - if J==0; f_idx = 3;end + if J==0; f_idx = 3;end @inbounds for i= 1:n_mesh x = xr[i];xdwn = x * dwn;sq_xdwn= xdwn^2 ex = sqrt(1.0+sq_xdwn) @@ -34,26 +32,25 @@ function OPEP(chiEFTobj,to;pigamma=true,debugmode=false) y = xr[j]; ydwn = y*dwn;sq_ydwn= ydwn^2 ey = sqrt(1.0+sq_ydwn) nfac = 1.0 / (xdwn * ydwn) - ree = 1.0/sqrt(ex*ey) * freg(x,y,4) + ree = 1.0 /sqrt(ex*ey) *freg(x,y,4) f_sq!(opfs,xdwn,ydwn) - if pnrank != 2 ## pp/nn - cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,ts,ws,tVs,QLdict) - else ## pn - cib_lsj_opep(opfs,x,y,mpi02,1,J,pnrank,ts,ws,tVs,QLdict) - cib_lsj_opep(opfs,x,y,mpipm2,2,J,pnrank,ts,ws,tVs,QLdict;additive=true) - #if pigamma - # cib_lsj_opep(opfs,x,y,mpipm2,2,J,pnrank,nfac,ts,ws,tVs,pigamma;additive=true) - #end + t_fc = fff * ree *hc3 * nfac + tVs .= 0.0 + cib_lsj_opep(t_fc,opfs,x,y,mpi02,1,J,pnrank,ts,ws,tVs,QLdict) + if pnrank == 2 ## pp/nn + cib_lsj_opep(t_fc,opfs,x,y,mpipm2,2,J,pnrank,ts,ws,tVs,QLdict;additive=true) + if pigamma + t_fc_pig = t_fc + cib_lsj_opep(t_fc,opfs,x,y,mpipm2,2,J,pnrank,ts,ws,tVs,QLdict,pigamma;additive=true,factor_pig=t_fc_pig) + end end - t_fc = fff * coeff * ree *hc3 * nfac @inbounds for idx = 1:f_idx @views tllsj[2:5] .= lsj[idx] - tl,tlp,tS,tJ = lsj[idx] - if pnrank%2 == 1 && (tl+tS+1)%2 != 1;continue;end + tl,tlp,S,tJ = lsj[idx] + if pnrank%2 == 1 && (tl+S+1)%2 != 1;continue;end V12idx = get(tdict,tllsj,-1) if V12idx == -1;continue;end - tfac = tVs[idx] * t_fc - V12mom[V12idx][i,j] += tfac + V12mom[V12idx][i,j] += tVs[idx] end end end @@ -67,39 +64,35 @@ function fac_pig(beta,c5=0.0) end """ - Ref: R. Machleidt, Phys. Rev. C 63, 024001 (2001). """ -function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigamma=false;additive=false) - x2 = x^2; y2 = y^2 - z = (mpi2+x2+y2) / (2.0*x*y) - QJ = QJm1 = 0.0 - nfac = 1.0 +function cib_lsj_opep(fac_in,opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigamma=false;additive=false,factor_pig=1.0) + x2 = x^2; y2 = y^2; z = (mpi2+x2+y2) / (2*x*y) + QJm1 = 0.0 + nfac = fac_in + q2s = Float64[ ] if pigamma - nfac = fsalpha/pi - q2s = zeros(Float64,length(ts)) + q2s = zeros(Float64,length(ts)) + nfac = ifelse(J==0,0.0,factor_pig) for (i,t) in enumerate(ts) q2 = x2 + y2 -2.0*x*y*t - beta = q2/mpi2 - q2s[i] = fac_pig(beta) * t + beta = q2 / mpi2 + q2s[i] = (fsalpha/pi) * fac_pig(beta) end - QJ = QL(z,J,q2s,ws,QLdict) - if J>0;QJm1=QL(z,J-1,q2s,ws,QLdict);end - else - QJ = QL(z,J,ts,ws,QLdict) - if J>0;QJm1=QL(z,J-1,ts,ws,QLdict);end end + QJ = QL(z,J,ts,ws,QLdict;factor_vec=q2s) + if J>0;QJm1=QL(z,J-1,ts,ws,QLdict;factor_vec=q2s);end IJ0 = nfac * QJ IJ1 = nfac * (z * QJ -delta(J,0)) #Eq. (B18) IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) #Eq. (B19) IJ3 = nfac * sqrt(J/(J+1)) * (z* QJ - QJm1) #Eq. (B20) #Eq. (B28) - v1 = opfs[1] * IJ0 + opfs[2] *IJ1 + v1 = opfs[1] * IJ0 + opfs[2] *IJ1 v2 = opfs[3] * IJ0 + opfs[4] *IJ2 v3 = opfs[5] * IJ0 + opfs[6] *IJ1 v4 = opfs[4] * IJ0 + opfs[3] *IJ2 v5 = opfs[7] * IJ3 - v6 = -v5 + v6 = -v5 if J==0; v2=v4=v5=v6=0.0;end if J%2==1 && pnrank!=2; v1 =0.0;end if J%2==0 && pnrank!=2; v2 =0.0;end @@ -108,7 +101,7 @@ function cib_lsj_opep(opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigamma=fals v56 = sqrt(J*(J+1)) * (v5+v6) d2j1 = 1.0/(2*J+1) if nterm == 1 - phase = ifelse(pnrank==2,-1.0,1.0) + phase = ifelse(pnrank==2,-1.0,1.0) tVs[1] = additive_sum(additive,tVs[1],v1 *phase) tVs[2] = additive_sum(additive,tVs[2],v2 *phase) tVs[3] = additive_sum(additive,tVs[3],d2j1 * ((J+1)* v3 + J*v4-v56)*phase) @@ -241,8 +234,7 @@ function tpe(chiEFTobj,to) for pnrank =1:3 tdict = dict_pwch[pnrank] - MN = Ms[pnrank];dwn = 1.0/MN - fff = pi / ((2*pi)^3 * MN^2) + MN = Ms[pnrank] nd_mpi = mmpi/MN Fpi2 = (Fpi/MN)^2 c1 = c1_NNLO * MN * 1.e-3 @@ -268,7 +260,7 @@ function tpe(chiEFTobj,to) itt = 2 *(pnrank -2) tllsj[1] = itt tllsj_para = [ deepcopy(tllsj) for i=1:nthre] - LamSFR_nd = chiEFTobj.params.LambdaSFR * dwn + LamSFR_nd = chiEFTobj.params.LambdaSFR / MN LoopObjects = precalc_2loop_integrals(chiEFTobj,LamSFR_nd,nd_mpi,Fpi2,c1,c2,c3,c4,r_d12,r_d3,r_d5,r_d145,r_e14,r_e17) @inbounds for J=0:jmax lsj = lsjs[J+1] @@ -277,7 +269,7 @@ function tpe(chiEFTobj,to) set_pjs!(J,pjs,ts) for i=1:nthre; pjs_para[i] .= pjs;end tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, - J,pnrank,fff,dwn,nd_mpi,pjs_para,gis_para,opfs_para, + J,pnrank,nd_mpi,pjs_para,gis_para,opfs_para, f_idx,tVs_para,lsj,tllsj_para,tdict,tmpsum,to) end end @@ -368,13 +360,13 @@ function Vt_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN= if chi_order >= 3 tmp_s += (5*nd_mpi^2 + 2* q2) * Aq * f_NNLO_Vt end - else + else it_pi = (nd_mpi + w2 * Aq) ##nd_mpi term is different from EMN tmp_s += (3*tw2Aq +it_pi) * f_NNLO_Vt/2 end end # N3LO - if chi_order >= 3 + if chi_order >= 3 if !EMN ## EM eq.(D.11) f_N3LO_Vt = gA4 / (32.0 * pi^2 * Fpi4) @@ -393,10 +385,36 @@ function Vt_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN= return tmp_s end -function Wt_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=false,calc_TPE_separately=false) +function Wt_OPEP_T1(tz,q2,Fpi2) + Mnuc = ifelse(tz==-2,Mp,Mn) + mpi2 = (mpis[2]/Mnuc)^2 #mpis[2] = mpi0 + return - gA2 / ( 4* Fpi2 * (mpi2 + q2) ) +end +function Wt_OPEP_pn(T,q2,Fpi2;pigamma=true) + mpi02 = (mpis[2]/Mm)^2 ; mpipm2 = (mpis[1]/Mm)^2 + Vmpi0 = - gA2 / ( 4*Fpi2 * (mpi02 + q2) ) + Vmpm2 = - gA2 / ( 4*Fpi2 * (mpipm2 + q2) ) + if false #pigamma + beta = q2/mpipm2 + Vmpm2 += - gA2 / ( 4*Fpi2 * mpipm2) *fac_pig(beta) + end + return - Vmpi0 + 2* Vmpm2 +end + +function Wt_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2,tllsj;EMN=false,calc_TPE_separately=false,calcOPEPhere=false) Fpi4 = Fpi2^2; Fpi6 = Fpi2^3; w2 = w^2; w2Aq = w2 * Aq nd_mpi2 = nd_mpi^2; nd_mpi4 = nd_mpi2^2 tmp_s = 0.0 + if calcOPEPhere + tz,L,Lp,S,J = tllsj + if tz != 0 + tmp_s += Wt_OPEP_T1(tz,q2,Fpi2) + else + T = (Lp+S) % 2 + tmp_s += Wt_OPEP_pn(T,q2,Fpi2) + end + return tmp_s + end if chi_order >=2 #NNLO fac_NNLO = - gA2 / (32.0 * pi * Fpi4) @@ -464,7 +482,9 @@ function Vs_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN= else f_N3LO_Vs = gA4 / (32.0 * pi^2 * Fpi4) f_N3LO_2l_Vs = -gA2 * r_d145 /(32.0*pi^2 *Fpi4) - tmp_s += Lq * (k2 +3.0/8.0 *q2 + nd_mpi4 /w2) *f_N3LO_Vs + # There is type in EM review (D.11) 5/8 -> 3/8. + # See also N. Kaiser, Phys. Rev. C 65 (2002) 017001. + tmp_s += Lq * (k2 + 3.0*q2/8.0 + nd_mpi4 /w2) *f_N3LO_Vs tmp_s += w2 * Lq * f_N3LO_2l_Vs end end @@ -568,7 +588,8 @@ function Vc_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c1,c2,c3,Fpi2,LoopObjects;EMN=f tmp_s += (term1+term2+it_pi) * f_NNLO_Vc end end - if chi_order >= 3 + if chi_order >= 3 + ## EM Eq(D.1) f_N3LO_f1_Vc = 3.0/ (16.0 * pi^2 * Fpi4) brak1 = ((c2*w2)/6.0 + c3*tw2 -4.0*c1*nd_mpi2)^2 + (c2^2 *w2^2)/45.0 tmp_s += Lq * brak1 * f_N3LO_f1_Vc @@ -581,11 +602,11 @@ function Vc_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c1,c2,c3,Fpi2,LoopObjects;EMN=f if EMN obj = LoopObjects.n3lo; ImV = obj.ImVc; tmp_s += Integral_ImV(obj.mudomain,q2,obj,ImV) else - f_N3LO_2l_Vc = 3.0 * gA4 /(1024.0 *pi^2 * Fpi6) ## EM eq.(D.9) Mm2cor = Lq *(2.0*nd_mpi2^4 / w^4 + 8.0*nd_mpi2^3 / w2 -q2^2 -2.0*nd_mpi2^2 ) + nd_mpi2^3 /(2.0 *w2) tmp_s += f_N3LO_f6_Vc *gA2 *Mm2cor ## EM eq.(D.18) + f_N3LO_2l_Vc = 3.0 * gA4 /(1024.0 *pi^2 * Fpi6) tmp_s += f_N3LO_2l_Vc * tw2Aq * ((nd_mpi2 + 2.0 * q2)*(2.0*nd_mpi + tw2Aq) +4.0*gA2 * nd_mpi *tw2) end end @@ -635,15 +656,15 @@ function Wc_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,c4,r_d12,r_d3,r_ end end ## N3LO - if chi_order >= 3 + if chi_order >= 3 #a: ci/Mn term, EM eq.(D.5), EMN eq.(2.20) f_N3LO_a_Wc = -c4 / (192.0 * pi^2 * Fpi4) tmp_s += f_N3LO_a_Wc * (gA2 *(8*nd_mpi2+5*q2) +w2) * q2 * Lq if EMN - # 2-loop correction EKMN eq.(D4) + ## 2-loop correction EKMN eq.(D4) obj = LoopObjects.n3lo; tmp_s += Integral_ImV(obj.mudomain,q2,obj,obj.ImWc) else - # #b: 1/Mn^2 term, EM eq.(D.10) + ## b: 1/Mn^2 term, EM eq.(D.10) f_N3LO_b_Wc = -1.0 / (768.0 * pi^2 * Fpi4) brak1 = Lq * ( 8.0*gA2 * (11.0/4.0 *q2^2 +5.0*nd_mpi2*q2 + 3.0*nd_mpi2^2 -6.0*nd_mpi2^3 /w2 @@ -654,7 +675,7 @@ function Wc_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,c4,r_d12,r_d3,r_ +(q2-4.0*k2)*w2) brak2 = 16.0*gA4 *nd_mpi2^3 / w2 tmp_s += (brak1 + brak2) * f_N3LO_b_Wc - # 2l: two-loop correction EM eq.(D.20) + ## 2l: two-loop correction EM eq.(D.20) f_N3LO_2l_Wc= 1.0/(18432.0 * pi^4 * Fpi6) term1 = 192.0* pi^2 *Fpi2*w2*r_d3* (2.0*gA2*tw2 -3.0/5.0 *(gA2-1.0) *w2) brak = 384.0 * pi^2 *Fpi2 * (tw2 * r_d12 + 4.0*nd_mpi2 * r_d5) @@ -686,7 +707,7 @@ function Vls_term(chi_order,w,tw2,q2,Lq,Aq,nd_mpi,c2,Fpi2;EMN=false) tmp_s += tw2Aq * f_NNLO_Vls end end - if chi_order >= 3 + if chi_order >= 3 f_N3LO_a_Vls = c2 *gA2 /(8.0* pi^2 * Fpi4) tmp_s += f_N3LO_a_Vls * w2 * Lq f_N3LO_b_Vls = gA4 /(4.0* pi^2 * Fpi4) @@ -707,7 +728,7 @@ function Wls_term(chi_order,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=false) tmp_s += w2Aq * f_NNLO_Wls end end - if chi_order >= 3 + if chi_order >= 3 f_N3LO_a_Wls = -c4 /(48.0*pi^2 * Fpi4) f_N3LO_b_Wls = 1.0 /(256.0*pi^2 * Fpi4) tmp_s += f_N3LO_a_Wls*Lq * (gA2 *(8.0*nd_mpi2 + 5.0*q2) + w2) @@ -722,7 +743,7 @@ end function Vsl_term(chi_order,Lq,Fpi2;EMN=false) Fpi4 = Fpi2^2 tmp_s = 0.0 - if chi_order >=3 && !EMN + if chi_order >=3 && !EMN f_N3LO = gA4 /(32.0* pi^2 * Fpi4) tmp_s += f_N3LO * Lq end @@ -736,8 +757,10 @@ end Calculating TPE contribution in a given momentum mesh point. """ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, - J,pnrank,fff,dwn,nd_mpi,pjs_para,gis_para,opfs_para, + J,pnrank,nd_mpi,pjs_para,gis_para,opfs_para, f_idx,tVs_para,lsj,tllsj_para,tdict,tmpsum,to;calc_TPE_sep=true) + MN = Ms[pnrank];dwn = 1.0/MN + fff = pi / ((2*pi)^3 * MN^2) params = chiEFTobj.params LamSFR_nd = dwn * params.LambdaSFR ts = chiEFTobj.ts; ws = chiEFTobj.ws; xr = chiEFTobj.xr @@ -747,26 +770,23 @@ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, r_d12 = tmpLECs["r_d12"]; r_d3 = tmpLECs["r_d3"]; r_d5 = tmpLECs["r_d5"] r_d145 = tmpLECs["r_d145"]; r_e14 = tmpLECs["r_e14"]; r_e17 = tmpLECs["r_e17"] nd_mpi2 = nd_mpi^2 - hc3 = hc^3 n_mesh = length(xr) usingSFR = ifelse(LamSFR_nd!=0.0,true,false) - @inbounds @threads for V_i= 1:n_mesh - x = xr[V_i]; xdwn = x*dwn; xdwn2 = xdwn^2 - ex = sqrt(1.0+xdwn2) + x = xr[V_i]; xdwn = x*dwn; xdwn2 = xdwn^2; ex = sqrt(1.0+xdwn2) tid = threadid() gis = gis_para[tid] - tllsj = tllsj_para[tid]#; tllsj .= org_tllsj + tllsj = tllsj_para[tid]#; tllsj .= org_tllsj target = tmpsum[tid] tVs = tVs_para[tid] f_T,f_SS,f_C,f_LS,f_SL = opfs_para[tid] @inbounds for V_j = 1:n_mesh - y = xr[V_j]; ydwn = y*dwn; ydwn2=ydwn^2 + y = xr[V_j]; ydwn = y*dwn; ydwn2=ydwn^2; ey = sqrt(1.0+ydwn2) f_sq!(f_T,xdwn,ydwn);f_ls!(f_LS,xdwn,ydwn);f_sl!(f_SL,xdwn,ydwn) - ey = sqrt(1.0+ydwn2) + k2=0.5*(xdwn2 + ydwn2) - ree = 1.0/sqrt(ex*ey) - fc = fff * hc3 * freg(x,y,2) * ree + ree = 1.0 /sqrt(ex*ey) + fc = fff * hc3 * ree * freg(x,y,2) for i in eachindex(gis); gis[i] .= 0.0; end #gis [1:7][1:9] @inbounds for n in eachindex(ts) tpj = @view pjs_para[tid][n,:] @@ -779,7 +799,7 @@ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, tmp_s = Vt_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN=usingSFR,calc_TPE_separately=calc_TPE_sep) axpy!(tmp_s*int_w,tpj,target[1]) ## Tensor term: Wt - tmp_s = Wt_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2;EMN=usingSFR,calc_TPE_separately=calc_TPE_sep) + tmp_s = Wt_term(chi_order,LoopObjects,w,q2,Lq,Aq,nd_mpi,c4,Fpi2,tllsj;EMN=usingSFR,calc_TPE_separately=calc_TPE_sep) axpy!(tmp_s*int_w,tpj,target[2]) ## sigma-sigma term: Vs tmp_s = Vs_term(chi_order,LoopObjects,w,tw2,q2,k2,Lq,Aq,nd_mpi,r_d145,Fpi2;EMN=usingSFR,calc_TPE_separately=calc_TPE_sep) @@ -804,8 +824,7 @@ function tpe_for_givenJT(chiEFTobj,LoopObjects,Fpi2,tmpLECs, axpy!(tmp_s*int_w,tpj,target[9]) if !calc_TPE_sep n4lo_tpe_integral!(LoopObjects,q2,int_w,tpj,target) - end - + end end for ch =1:9 @@ -908,9 +927,8 @@ function calc_IJ_V(J,pnrank,gi,opf,fc,f_idx,tVs,lsj,tllsj,tdict,V12mom,V_i,V_j,t @inbounds for idx = 1:f_idx @views tllsj[2:5] .= lsj[idx] V12idx = get(tdict,tllsj,-1) - if V12idx == -1;continue;end - tfac = tVs[idx] * fc - V12mom[V12idx][V_i,V_j] += tfac + if V12idx == -1;continue;end + V12mom[V12idx][V_i,V_j] += tVs[idx] * fc end return nothing end diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index e18f4588..00fa7b79 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -6,14 +6,15 @@ const lcmax = jmax + 1 const Mp = 938.272088 const Mn = 939.565420 const Mm = (Mp+Mn)/2 +const Mred = 2*Mp*Mn/(Mp+Mn) const Ms = [Mp,Mm,Mn] -const Lambchi = 500 # cutoff Lambda +const Lambchi = 500.0 const hc = 197.327053 -const gA = -1.29 const Fpi = 92.4 const hc2 = hc^2 const hc3 = hc^3 const hc4 = hc^4 +const gA = -1.29 const gA2 = gA^2 const gA4 = gA^4 const mpis = [139.5702,134.9766,139.5702] @@ -27,7 +28,7 @@ const nuclist = [ "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] -chara_SLJ(S,L,J) = "{}^"*ifelse(S==0,"1","3")*chara_L[L+1]*"_{"*string(J)*"}" +chara_SLJ(S,L,J) = "{}^"*string(Int(2*S+1))*chara_L[L+1]*"_{"*string(J)*"}" delta(a,b) = ifelse(a==b,1.0,0.0) hat(a) = sqrt(2.0*a+1.0) @@ -652,7 +653,13 @@ function write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int,target_LSJ;la tx1d *= tx end io = open("vmom_1d_"*label*".dat","w") - println(io,"\t\t\t ",target_LSJ) + print(io," ") + for tmp in target_LSJ + L,Lp,S,J = tmp + ctext = string(2*S+1) * chara_L[L+1] * string(J) + print(io," "*ctext,tmp) + end + println(io,"") println(io,rstrip(tx1d)) close(io) return nothing diff --git a/test/runtests.jl b/test/runtests.jl index 2235e78d..81b9ab19 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,10 +14,10 @@ using Test sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" ## HF-MBPT from snt/snt.bin @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin - Eref = [1.47561,-5.80114,0.39324] + Eref = [1.477089, -5.801167, 0.393417] HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] - @testset "HF" begin + @testset "HF" begin @test (Es1[1] - Eref[1])^2 < 1.e-4 end @testset "EMP2" begin @@ -36,17 +36,17 @@ using Test @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06784128-Es[1]) < 1.e-6 + @test abs(-4.06623902-Es[1]) < 1.e-6 end @testset "VSIMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06784128 - Es[1]) < 1.e-6 + @test abs(-4.06623902 - Es[1]) < 1.e-6 end @testset "shell model calculation" begin vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) - @test ((-10.740-Ens[1])^2 + (-8.428 - Ens[2])^2) < 1.e-6 + @test ((-10.737-Ens[1])^2 + (-8.426 - Ens[2])^2) < 1.e-6 end end From 643660d585873930f56073535f8b95e1fd3f3274 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 12 Oct 2022 09:21:16 +0900 Subject: [PATCH 087/269] CI.yml fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index c70c227d..a6dabf0a 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: Windows, payload: serial} + - {version: '1.7', os: Windows, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From 10b3a9a6ac50fc05774c6788d66b3f75b6c8a8b6 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 12 Oct 2022 09:36:40 +0900 Subject: [PATCH 088/269] windows test added --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a6dabf0a..b0ba1364 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: Windows, payload: serial} + - {version: '1.7', os: windows-latest, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From b9129bc05b040ddb318ec2bb680b0dadcb5ba4ae Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 12 Oct 2022 09:38:17 +0900 Subject: [PATCH 089/269] windows test added --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index b0ba1364..ba081a7d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-latest, payload: serial} + - {version: '1.7', os: windows-latest, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From 031e1218796b3d1b1617c4d7ab42c41ed1a62103 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 12 Oct 2022 11:05:36 +0900 Subject: [PATCH 090/269] explaining Omega binary for IMSRG --- docs/src/IMSRG.md | 25 +++++++++++++++++++++++++ src/IMSRG.jl/imsrg_util.jl | 8 ++------ 2 files changed, 27 insertions(+), 6 deletions(-) diff --git a/docs/src/IMSRG.md b/docs/src/IMSRG.md index 069c6c3a..e1f8522b 100644 --- a/docs/src/IMSRG.md +++ b/docs/src/IMSRG.md @@ -6,6 +6,31 @@ Files in `src/IMSRG.jl` for IM-SRG calculations: - [valencespace.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/IMSRG.jl/valencespace.jl): functions for Valence-space IM-SRG (VS-IMSRG) calculations to derive shell-model effective interactions/operators + +Since we use the so-called Magnus formulation of IMSRG flow, $\Omega$ + +```math +H(s) = e^{\Omega(s)}H(0)e^{-\Omega(s)} \\\\ +e^{\Omega(s+ds)} = e^{\eta(s)ds}e^{\Omega(s)} +``` +is needed to explicitly calculate the flow generator ``\eta``. +See e.g. [Annual Review of Nuclear and Particle Science 69, 307-362](https://doi.org/10.1146/annurev-nucl-101917-021120) for more details. + +In the package, temporary binary files for ``\Omega`` are genereted in `flowOmega` directory (which will be made if not available). +Although users do not need to read or write these binary files in normal use, the contents of the binary files are described for specific uses and development, e.g. re-start IMSRG flow from the temporary files. + +A temporary file is generated like `flowOmega/Omega_1234He4_1.bin`. +This contains +- number of single particle basis (`Int64`), which is assumbed to be common between proton and neutron. +- One-body matrix element for protons and neutrons (`Matrix{Float64}`) +- number of two-body channels (`Int64`) +- dimensions of each channel (`Vector{Int64}`) +- Two-body matrix element for protons and neutrons (`Vector{Matrix{Float64}}`) + +Note that the all matrix elements are written in row-major order (I know Julia is column-major language). + +--- + ```@autodocs Modules = [NuclearToolkit] Pages = ["IMSRG.jl/commutator.jl", diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 8950b053..62cbc057 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -636,12 +636,8 @@ end Function to write temporary binary files of Operator matrix elements, when spliting the flow. """ function write_omega_bin(binfo::basedat,n_written::Int,Omega::Operator) - if isdir("flowOmega") - if n_written==0 - rm.(glob("flowOmega/*bin")) - end - else - if n_written==0;run(`mkdir flowOmega`);end + if !isdir("flowOmega") && n_written==0 + run(`mkdir flowOmega`) end pid = getpid() nw = n_written + 1 From 255c28216ef7e613210aee064264a2efa6ee4442 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 12 Oct 2022 19:12:02 +0900 Subject: [PATCH 091/269] docs&docstrings modified --- docs/src/howtouse.md | 13 ++++++------- docs/src/index.md | 2 +- paper/paper.md | 2 +- src/IMSRG.jl/commutator.jl | 7 ++----- src/chiEFTint/main_chiEFTint.jl | 3 +-- src/chiEFTint/struct_const_io.jl | 2 -- 6 files changed, 11 insertions(+), 18 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index c79e3db8..9fe9ba48 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -26,14 +26,15 @@ make_chiEFTint(;itnum=5,nucs=["O16"],optimizer="MCMC") ### Working on a super-computer +You can also run Julia codes on a super-computer. +Pkg (Julia's builtin package manager) intalls the Julia packages in `$JULIA_DEPOT_PATH`, which is `~/.julia` by default. +When working on a working node (w/o permissions to access `~/`), overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. -In NuclearToolkit.jl, many-nodes calculation utilizing MPI.jl is supported for LECs calibration with HF-MBPT. - -!!! note +!!! note For now, utilizing MPI is limited to LECs calibration with HF-MBPT & MCMC. One cannot benefit from many-node parallelization for most of many-body methods in the package. If you have feature requests on it or are willing to contribute along this line, please make an issue. - -A sample script, let's call `mpisample.jl`, can be something like this: +In NuclearToolkit.jl, many-nodes calculation utilizing MPI.jl is supported for LECs calibration with HF-MBPT. +A sample script for that, let's call `mpisample.jl`, can be something like ```julia using NuclearToolkit make_chiEFTint(;itnum=500,nucs=["O16"],optimizer="MCMC",MPIcomm=true) @@ -44,8 +45,6 @@ Then, you can run with, e.g., 20 nodes: mpirun -np 20 PATH_TO_JULIA/julia mpisample.jl ``` -When working on a working node w/o permissions to access `~/`, overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. - ## HF-MBPT calculations diff --git a/docs/src/index.md b/docs/src/index.md index 167eb3b7..5ac5d882 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -39,7 +39,7 @@ One of the main motivations for the author to develop NuclearToolkit.jl is, of c A single nuclear structure calculation code often contains tens of thousands to nearly 100,000 lines. In the author's personal opinion, it would be too difficult for students (especially in undergraduate or two-year master course) to understand the technical details of the latest nuclear many-body methods while reading the existing code with enormous length. -The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python scripts to run the Fortran/C++ codes. The code can be easily executed on either a laptop or a supercomputer. +The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python scripts to run the Fortran/C++ codes. The code can be easily executed on different environments, including Linux, Mac, and Windows. While NuclearToolkit covers a wide range of methods, the overall code length is still in a few tens of thousands, including "docstring" to generate the document. ## Building blocks diff --git a/paper/paper.md b/paper/paper.md index e4e572ec..87e1b220 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -33,7 +33,7 @@ In nuclear physics community, many public codes are already available. Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. People are using those various codes, which are typically written in FORTRAN/Fortran, C++, etc., and call them in their homemade shell or Python scripts. `NuclearToolkit.jl`, which is not a wrapper of those existing codes, provides -a new interface that combines these various methods into one and works on both laptops and supercomputers in almost the same way. +a new interface that combines these various methods into one and works on a variety of environments, including Linux, Mac, and Windows. That is achieved by high readability and portability of Julia language[@Bezanson2012]. This code has been used in previous works [@PTEPSY;@SY2n3n] diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 09585bd6..56b18c0c 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -26,15 +26,14 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 end """ - BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, -dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator + BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. ``Z`` is calculated with Baker–Campbell–Hausdorff (BCH) formula: ``Z = X + Y + 1/2[X, Y] + 1/12 [X,[X,Y]] + 1/12 [Y,[Y,X]] -1/24 [Y,[X,[X,Y]]] -1/720 [Y,[Y,[Y,[Y,X]]]] -1/720 [X,[X,[X,[X,Y]]]] +...`` -For IMSRG flow of ``H(s)``, ``X=\\eta(s)*ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` +For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator @@ -86,8 +85,6 @@ end Update ``B`` (assumed to be ``H`` or ``O``) via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` -It needs 3 copy to store (k-1)-th adj./k-th adj./ret. - Note that the `ret` and `tOp` are also overwritten. `BCH_Transform(nOmega,H0,IMSRGObj,tmpOp,norms,Chan2b)` e.g., diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 14244337..b28030f5 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -77,7 +77,6 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params RNL = Rnl_all_ab(params,lcmax,br,ntmp,xrP_fm) ## prep. for partial-wave decompositon lsjs = [[[J,J,0,J],[J,J,1,J],[J+1,J+1,1,J],[J-1,J-1,1,J],[J+1,J-1,1,J],[J-1,J+1,1,J]] for J = 0:jmax] - llpSJ_s = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[1,1,1,2]] tllsj = zeros(Int64,5) opfs = [ zeros(Float64,11) for i=1:5]#T,SS,C,LS,SL terms f_ss!(opfs[2]);f_c!(opfs[3]) @@ -95,7 +94,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params X9,U6 = prepareX9U6(2*params.emax) chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, - xrP_fm,xrP,wrP,RNL,lsjs,llpSJ_s,tllsj,opfs,ts,ws, + xrP_fm,xrP,wrP,RNL,lsjs,tllsj,opfs,ts,ws, infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) # make Opt stuff diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 00fa7b79..71ebf467 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -163,7 +163,6 @@ where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_ - `wrP::Vector{Float64}` "valence" counter part of `wr` (usually not used) - `RNL::Array{Float64,3}` "valence" counter part of `Rnl` (usually not used) - `lsjs::Vector{Vector{Vector{Int64}}}` -- `llpSJ_s::Vector{Vector{Int64}}` - `tllsj::Vector{Int64}` - `opfs::Vector{Vector{Float64}}` - `ts::Vector{Float64}` mesh points for angular integrals in pion-exchange terms @@ -195,7 +194,6 @@ struct ChiralEFTobject wrP::Vector{Float64} RNL::Array{Float64,3} lsjs::Vector{Vector{Vector{Int64}}} - llpSJ_s::Vector{Vector{Int64}} tllsj::Vector{Int64} opfs::Vector{Vector{Float64}} ts::Vector{Float64} From 2f3e2fbf845a25e8ff5914fb69806a6a28242f6d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 13 Oct 2022 17:02:21 +0900 Subject: [PATCH 092/269] performance improved --- src/chiEFTint/eff3nf.jl | 15 +++++----- src/chiEFTint/main_chiEFTint.jl | 47 +++++++++++++------------------- src/chiEFTint/pionexchange.jl | 9 ++++-- src/chiEFTint/struct_const_io.jl | 34 ++++++++++++++++++++++- 4 files changed, 65 insertions(+), 40 deletions(-) diff --git a/src/chiEFTint/eff3nf.jl b/src/chiEFTint/eff3nf.jl index 08f382fe..4cb20dce 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -29,7 +29,7 @@ function prep_Fis!(chiEFTobj,xr,F0s,F1s,F2s,F3s) end """ - prep_integrals_for2n3n(chiEFTobj) + prep_integrals_for2n3n(chiEFTobj,xr,ts,ws,to) preparing integrals and Wigner symbols for density-dependent 3NFs: - `Fis::Fis_2n3n` vectors {F0s,F1s,F2s,F3s}, Eqs.(A13)-(A16) in [Kohno2013]. @@ -39,7 +39,7 @@ preparing integrals and Wigner symbols for density-dependent 3NFs: Reference: [Kohno2013] M.Kohno Phys. Rev. C 88, 064005(2013) """ -function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws) +function prep_integrals_for2n3n(chiEFTobj,xr,ts,ws,to) calc_3N = chiEFTobj.calc_3N n_mesh = ifelse(calc_3N,chiEFTobj.n_mesh,3) F0s = zeros(Float64,n_mesh); F1s = zeros(Float64,n_mesh); F2s = zeros(Float64,n_mesh); F3s = zeros(Float64,n_mesh) @@ -148,11 +148,10 @@ function prep_QWs(chiEFTobj,xr,ts,ws) ndQW1s = [ [ zeros(Float64,n_mesh,n_mesh) for ellp = 0:dim] for ell=0:dim] ndQW2s = [ [ zeros(Float64,n_mesh,n_mesh) for ellp = 0:dim] for ell=0:dim] QLdict = [ Dict{Float64,Float64}() for ell=0:dim+1] - for i = 1:n_mesh #for (i,x) in enumerate(xr) - x = xr[i] - x_fm = x/hc - for (j,y) in enumerate(xr) - y_fm = y/hc + for i in eachindex(xr) + x = xr[i]; x_fm = x/hc + for j in eachindex(xr) + y = xr[j]; y_fm = y/hc z = (x^2 + y^2 + mpi2*hc^2) / (2.0 * x*y) for ell = 0:lmax+1 QL0s[ell+1][i,j] = QL(z,ell,ts,ws,QLdict) @@ -920,7 +919,7 @@ function QWL(kF,k,kp,ell,ellp,p,ts,ws,mpi2,QLdict;is_xmul=true) deno *= (k*kp)^div(p,2) elseif p==1 if is_xmul - deno *= kp + deno *= kp else deno *= k end diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index b28030f5..5f9819cc 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -1,5 +1,5 @@ """ - make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false) + make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false,do_svd=false) The interface function in chiEFTint. This generates NN-potential in momentum space and then transforms it in HO basis to give inputs for many-body calculations. @@ -16,7 +16,7 @@ The function is exported and can be simply called make_chiEFTint() in your scrip - `fn_params::String` path to file specifying the optional parameters - `write_vmom::Bool` to write out in vmom partial wave channels """ -function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false) +function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false,do_svd=false) to = TimerOutput() do2n3ncalib=false if (optimizer!="" && nucs != []) || MPIcomm @@ -29,9 +29,15 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" @timeit to "renorm." SRG(chiEFTobj,to) HFdata = prepHFdata(nucs,ref,["E"],corenuc) + if do_svd + target_LSJ = [[0,0,0,0],[0,2,1,1],[1,1,1,0],[2,2,0,2]] + svd_vmom(chiEFTobj,target_LSJ) + end + if write_vmom target_LSJ = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[3,3,1,3]] - write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") + #write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") + write_onshell_vmom(chiEFTobj,3,target_LSJ;label="nn") end if do2n3ncalib #calibrate 2n3n LECs by HFMBPT @@ -87,7 +93,7 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params infos,izs_ab,nTBME = make_sp_state(params;io=io) println(io,"# of channels 2bstate ",length(infos)," #TBME = $nTBME") ## prep. integrals for 2n3n - @timeit to "util2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws) + @timeit to "util2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws,to) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction @@ -201,37 +207,22 @@ end To calculate Legendre functions of second kind, which are needed for pion-exchange contributions, by Gauss-Legendre quadrature. """ -function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.0,factor_vec=Float64[]) +function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.0) if J < 0; return 0.0;end - if length(factor_vec) != 0 - QL_numefac = QL_numeric_fac(z,J,ts,ws,factor_vec) - # QL_numedic_fac = QL_numeric_dict(z,J,ts,ws,QLdict) * factor_vec[1] - - # if abs(QL_numefac-QL_numedic_fac) > 1.e-6 - # println("J $J QLcheck numefac $QL_numefac numedic $QL_numedic_fac") - # end - return QL_numefac - end - - return QL_numeric_dict(z,J,ts,ws,QLdict) - + val = 0.0 if z > zthreshold - return QL_numeric_dict(z,J,ts,ws,QLdict) + val = QL_numeric_dict(z,J,ts,ws,QLdict) else - return QL_recursive(z,J) + println("z $z J $J recursive read") + val = QL_recursive(z,J) end + return val end -function QL_numeric_dict(z,J,ts,ws,QLdict,factor_vec=Float64[]) - ret = 0.0 - tval = get(QLdict[J+1],z,0.0) - if tval == 0.0 +function QL_numeric_dict(z,J,ts,ws,QLdict) + ret = get(QLdict[J+1],z,0.0) + if ret == 0.0 ret = QL_numeric(z,J,ts,ws) QLdict[J+1][z] = ret - if length(factor_vec) != 0 - ret = QL_numeric_fac(z,J,ts,ws,factor_vec) - end - else - ret = tval end return ret end diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 736eefda..6d2dd677 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -68,7 +68,7 @@ Ref: R. Machleidt, Phys. Rev. C 63, 024001 (2001). """ function cib_lsj_opep(fac_in,opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigamma=false;additive=false,factor_pig=1.0) x2 = x^2; y2 = y^2; z = (mpi2+x2+y2) / (2*x*y) - QJm1 = 0.0 + QJ = QJm1 = 0.0 nfac = fac_in q2s = Float64[ ] if pigamma @@ -79,9 +79,12 @@ function cib_lsj_opep(fac_in,opfs,x,y,mpi2,nterm,J,pnrank,ts,ws,tVs,QLdict,pigam beta = q2 / mpi2 q2s[i] = (fsalpha/pi) * fac_pig(beta) end + QJ = QL_numeric_fac(z,J,ts,ws,q2s) + if J>0;QJm1=QL_numeric_fac(z,J-1,ts,ws,q2s);end + else + QJ = QL(z,J,ts,ws,QLdict) + if J>0;QJm1=QL(z,J-1,ts,ws,QLdict);end end - QJ = QL(z,J,ts,ws,QLdict;factor_vec=q2s) - if J>0;QJm1=QL(z,J-1,ts,ws,QLdict;factor_vec=q2s);end IJ0 = nfac * QJ IJ1 = nfac * (z * QJ -delta(J,0)) #Eq. (B18) IJ2 = nfac * (J*z* QJ + QJm1) /(J+1) #Eq. (B19) diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 71ebf467..91dead7d 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -28,9 +28,15 @@ const nuclist = [ "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] -chara_SLJ(S,L,J) = "{}^"*string(Int(2*S+1))*chara_L[L+1]*"_{"*string(J)*"}" delta(a,b) = ifelse(a==b,1.0,0.0) hat(a) = sqrt(2.0*a+1.0) +function chara_SLJ(S,L,Lp,J) + if L==Lp + return string(Int(2*S+1))*chara_L[L+1]*string(J) + else + return string(Int(2*S+1))*chara_L[L+1]*"-"*chara_L[Lp+1]*string(J) + end +end """ QLs @@ -623,6 +629,32 @@ function write_spes(chiEFTobj::chiEFTparams,io,nljsnt,lp,nTBME,nljdict;bin=false return nothing end +function svd_vmom(chiEFTobj::ChiralEFTobject,target_LSJ;pnrank=2,verbose=false,truncation_rank=20) + dict_pwch = chiEFTobj.dict_pwch[pnrank] + V12mom = chiEFTobj.V12mom + itt = 2 *(pnrank -2) + for tmp in target_LSJ + L,Lp,S,J = tmp + V12idx = get(dict_pwch,[itt,L,Lp,S,J],-1) + vmat = V12mom[V12idx] + fullrank = rank(vmat) + tx = chara_SLJ(S,L,Lp,J) + SVD = LinearAlgebra.svd(vmat) + U = SVD.U; Sig = SVD.S; Vt = SVD.Vt + Sig[truncation_rank+1:end] .= 0.0 + SV = Diagonal(Sig)* Vt + Vtilde = BLAS.gemm('N','N',1.0,U,SV) + if verbose + println("Tz $itt $tx rank ",fullrank) + for trank = 1:fullrank + println("rank=",@sprintf("%4i",trank), " sval ",Sig[trank]) + end + println("norm V-V' ",norm(vmat-Vtilde,2)) + end + vmat .= Vtilde + end +end + """ write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int;label="") From ca82ac977a642f6ce9cc38bf839ad6fbe9eac1b3 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 13 Oct 2022 22:37:33 +0900 Subject: [PATCH 093/269] win version modified --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ba081a7d..d255a9a6 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-latest, payload: serial} + - {version: '1.7', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From dc9bbea601abe33d9ccb0eaf026f96dd323f780d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 20 Oct 2022 10:32:31 +0900 Subject: [PATCH 094/269] improve performance commutator 221 --- src/IMSRG.jl/commutator.jl | 328 ++++++++++++++++--------------- src/IMSRG.jl/imsrg_util.jl | 36 +++- src/chiEFTint/dict_LECs.jl | 29 +-- src/chiEFTint/main_chiEFTint.jl | 4 +- src/chiEFTint/matter.jl | 132 +++++++++---- src/chiEFTint/struct_const_io.jl | 4 +- src/hartreefock.jl/def_struct.jl | 3 + src/hartreefock.jl/hf_mbpt.jl | 8 +- src/hartreefock.jl/main.jl | 5 +- 9 files changed, 331 insertions(+), 218 deletions(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 56b18c0c..8ee3c8ad 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -16,8 +16,9 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 end ## one-body pieces @timeit to "comm111" comm111ss!(X,Y,ret) - @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) + @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) @timeit to "comm221" comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) + ## two-body pieces @timeit to "comm122" comm122ss!(X,Y,ret,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) @@ -280,7 +281,6 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) r_ajbi += tmp end end - ## aibj term r_aibj = 0.0 flip_ai = flip_bj = false @@ -315,91 +315,110 @@ returns ``[X_2,Y_2]_1 - [Y_2,X_2]_1``, whose elements are given as """ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,PandyaObj::PandyaObject) where Op<:Operator Chan2b = Chan2bD.Chan2b + mats_nab = PandyaObj.mats_nab + mats_nab_bar = PandyaObj.mats_nab_bar + tMats = PandyaObj.tMat hZ = ifelse(ret.hermite,1.0,-1.0) x2bs = X.twobody; y2bs = Y.twobody; m1bs = ret.onebody sps = HFobj.modelspace.sps - holes = HFobj.modelspace.holes - particles = HFobj.modelspace.particles dim1b = size(m1bs[1])[1]; nchan = length(Chan2b) Dict_chidx_from_ketJ = Chan2bD.dict_ch_idx_from_ket key6js = PandyaObj.keys6j - for pn_ij = 1:2 - t1b = m1bs[pn_ij] - chan1b = Chan1b.chs1b[pn_ij] - @threads for idx_i = 1:dim1b - i = 2*(idx_i-1) + pn_ij - oi = sps[i]; ji = oi.j; ni = oi.occ - jdeno = 1.0/(ji+1) - tkey = key6js[threadid()] - tkey = @view tkey[1:2] - for j in chan1b[i] - idx_j = div(j,2) + j%2 - jj = sps[j].j; nj = sps[j].occ - for ch = 1:nchan - tbc = Chan2b[ch]; x2 = x2bs[ch]; y2 = y2bs[ch] - J = tbc.J; Tz = tbc.Tz; tkets = tbc.kets;nkets=length(tkets) - NJ = 2*J+1 + nthre = nthreads() + for i=1:2*nthre; PandyaObj.copy_1bmat[i] .= 0.0;end + @threads for ch = 1:nchan + tbc = Chan2b[ch]; x2 = x2bs[ch]; y2 = y2bs[ch] + J = tbc.J; Tz = tbc.Tz; tkets = tbc.kets; nket = length(tkets) + NJ = 2*J+1 + tkey = key6js[threadid()] + tkey = @view tkey[1:2] + mat_nab = mats_nab[ch] + mat_nab_bar = mats_nab_bar[ch] + + tMat =tMats[threadid()] + XY = @view tMat[1:nket,1:nket] + XYbar = @view tMat[nket+1:2*nket,nket+1:2*nket] + XnY = @view tMat[1:nket,nket+1:2*nket] + YnX = @view tMat[nket+1:2*nket,1:nket] + + BLAS.gemm!('N','N',1.0,mat_nab,y2,0.0,XnY) + BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) + BLAS.gemm!('N','N',1.0,mat_nab,x2,0.0,YnX) + BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) + + BLAS.gemm!('N','N',1.0,mat_nab_bar,y2,0.0,XnY) + BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) + BLAS.gemm!('N','N',1.0,mat_nab_bar,x2,0.0,YnX) + BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) + + for c = 1:2*dim1b + oc = sps[c]; jc = oc.j; nc = oc.occ; nbar_c = 1-nc + pn_ij = 0 + if Tz==0 + pn_ij = ifelse(oc.tz==-1,2,1) + else + pn_ij = ifelse(oc.tz==-1,1,2) + end + tmat = PandyaObj.copy_1bmat[(pn_ij-1)*nthre+threadid()] + chan1b = Chan1b.chs1b[pn_ij] + for idx_i = 1:dim1b + i = 2*(idx_i-1) + pn_ij + oi = sps[i]; ji = oi.j + if Tz != sps[i].tz + sps[c].tz; continue;end + if !tri_check(jc,ji,2*J);continue;end + jdeno = 1.0/(ji+1) + for j in chan1b[i] + idx_j = div(j,2) + j%2 + jj = sps[j].j + if Tz != sps[j].tz + sps[c].tz; continue;end + if !tri_check(jc,jj,2*J);continue;end + if abs(Tz) ==2 && J%2 == 1 && (c==i||c==j);continue;end tdict = Dict_chidx_from_ketJ[2+div(Tz,2)][J+1] - for i_ab =1:nkets - a,b = tkets[i_ab] - na = sps[a].occ - nb = sps[b].occ - n_ab = na * nb - nbar_ab = (1-na)*(1-nb) - sqfac_ab = ifelse(a==b,sqrt(2.0),1.0) - for idx_cspace = 1:2 - c_space = ifelse(idx_cspace==1,holes,particles) - for pn_c = 1:2 - for c in c_space[pn_c] - jc = sps[c].j; nc = sps[c].occ; nbar_c = 1-nc - if Tz != sps[j].tz + sps[c].tz; continue;end - if Tz != sps[i].tz + sps[c].tz; continue;end - if !tri_check(jc,ji,2*J);continue;end - if !tri_check(jc,jj,2*J);continue;end - if abs(Tz) ==2 && J%2 == 1 && (c == i || c==j);continue;end - fflip_ci = (-1)^(div(ji+jc,2)+J+1) - fflip_cj = (-1)^(div(jj+jc,2)+J+1) - phase_ci = ifelse(c>i,fflip_ci,1.0) - phase_cj = ifelse(c>j,fflip_cj,1.0) - i_ci = i_cj = 0 - if c<=i - tkey[1] = c; tkey[2] = i - else - tkey[1] = i; tkey[2] = c - end - for tmp in tdict[tkey] - if tmp[1] == ch - i_ci = tmp[2] - break - end - end - if i_ci == 0; continue; end - if c<=j - tkey[1] = c; tkey[2] = j - else - tkey[1] = j; tkey[2] = c - end - for tmp in tdict[tkey] - if tmp[1] == ch - i_cj = tmp[2] - break - end - end - if i_cj == 0; continue; end - sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) - sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) - sqfac = sqfac_ci*sqfac_cj #* sqfac_ab^2 - x2y2 = (x2[i_ci,i_ab] * y2[i_ab,i_cj] - y2[i_ci,i_ab] * x2[i_ab,i_cj]) * sqfac * (nbar_ab*nc + n_ab*nbar_c) - t1b[idx_i,idx_j] += phase_ci * phase_cj * jdeno * x2y2 * NJ - end - end + fflip_ci = (-1)^(div(ji+jc,2)+J+1) + fflip_cj = (-1)^(div(jj+jc,2)+J+1) + phase_ci = ifelse(c>i,fflip_ci,1.0) + phase_cj = ifelse(c>j,fflip_cj,1.0) + i_ci = i_cj = 0 + if c<=i + tkey[1] = c; tkey[2] = i + else + tkey[1] = i; tkey[2] = c + end + for tmp in tdict[tkey] + if tmp[1] == ch + i_ci = tmp[2] + break end - end + end + if i_ci == 0; continue; end + if c<=j + tkey[1] = c; tkey[2] = j + else + tkey[1] = j; tkey[2] = c + end + for tmp in tdict[tkey] + if tmp[1] == ch + i_cj = tmp[2] + break + end + end + if i_cj == 0; continue; end + sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) + sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) + sqfac = sqfac_ci*sqfac_cj + v_1 = nbar_c * XY[i_ci,i_cj] + v_2 = nc * XYbar[i_ci,i_cj] + tmat[idx_i,idx_j] += phase_ci * phase_cj * 0.5 * sqfac* jdeno * NJ * (v_1 + v_2) + if idx_i != idx_j; tmat[idx_j,idx_i] = hZ * tmat[idx_i,idx_j];end end - if idx_i != idx_j; t1b[idx_j,idx_i] = hZ * t1b[idx_i,idx_j];end end end end + for i = 1:2*nthre + pn_ij = ifelse(i<=nthre,1,2) + t1b = m1bs[pn_ij] + axpy!(1.0,PandyaObj.copy_1bmat[i],t1b) + end return nothing end @@ -483,89 +502,90 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Cha ch = numbers_addinv[ich][1] tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J nKets = length(tkets) - if nKets != 0 - key6j = PandyaObj.keys6j[threadid()] - Z2b = ret.twobody[ch] - tdict = dict6j[J+1] - @inbounds for ibra = 1:nKets - i,j = tkets[ibra] - li = sps[i].l; tzi = sps[i].tz - ji = sps[i].j; jj = sps[j].j - ketmin = ifelse(hermite,ibra,ibra+1) - @inbounds for iket = ketmin:nKets - k,l = tkets[iket] - lk = sps[k].l; jk = sps[k].j; tzk = sps[k].tz - ll = sps[l].l; jl = sps[l].j; tzl = sps[l].tz - commij = commji = 0.0 - prty_cc = (-1)^((li+ll)%2) - aTz_cc = abs(tzi+tzl) - Jpmin = max(abs(div(ji-jl,2)),abs(div(jk-jj,2))) - Jpmax = min(div(ji+jl,2), div(jk+jj,2)) - for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(ji,jj,jk,jl,Jpr;ofst_unit=ofst1) + if nKets == 0; continue;end + key6j = PandyaObj.keys6j[threadid()] + Z2b = ret.twobody[ch] + tdict = dict6j[J+1] + @inbounds for ibra = 1:nKets + i,j = tkets[ibra] + li = sps[i].l; tzi = sps[i].tz + ji = sps[i].j; jj = sps[j].j + ketmin = ifelse(hermite,ibra,ibra+1) + @inbounds for iket = ketmin:nKets + k,l = tkets[iket] + lk = sps[k].l; jk = sps[k].j; tzk = sps[k].tz + ll = sps[l].l; jl = sps[l].j; tzl = sps[l].tz + commij = commji = 0.0 + prty_cc = (-1)^((li+ll)%2) + aTz_cc = abs(tzi+tzl) + Jpmin = max(abs(div(ji-jl,2)),abs(div(jk-jj,2))) + Jpmax = min(div(ji+jl,2), div(jk+jj,2)) + for Jpr = Jpmin:Jpmax + nkey = get_nkey_from_key6j(ji,jj,jk,jl,Jpr;ofst_unit=ofst1) + sixj = tdict[nkey] + if abs(sixj) < 1.e-8;continue;end + key_JPT = @view key6j[1:3] + key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr + ich_cc = dict_ch2ich[ dict_2b_ch[key_JPT].Vch ] + nketcc = length(Chan2b_Pandya[ich_cc].kets) + flipil = ifelse(i>l,true,false); flipkj = ifelse(k>j,true,false) + tkey_il = @view key6j[1:2]; tkey_kj = @view key6j[3:4] + update_key!(i,l,flipil,tkey_il) + update_key!(k,j,flipkj,tkey_kj) + + idx_il = tdict_ichidx[ich_cc][tkey_il[1] * ofst1 + tkey_il[2]] + idx_kj = tdict_ichidx[ich_cc][tkey_kj[1] * ofst1 + tkey_kj[2]] + ifelse(k>j,nketcc,0) + + phaseil = (-1)^( div(ji+jl,2)+Jpr+1 ) + phase = ifelse(flipil,phaseil,1.0) + me1 = Zbars[ich_cc][idx_il,idx_kj] + commij -= (2*Jpr+1) * sixj * me1 *phase + end + + if k==l + commji = commij + elseif i==j + commji = (-1)^((div(ji+jj,2)+div(jk+jl,2))%2) *commij + else + prty_cc = (-1)^((li+lk)%2) + aTz_cc = abs(tzi+tzk) + Jpmin = max( abs(div(jj-jl,2)), abs(div(jk-ji,2))) + Jpmax = min( div(jj+jl,2), div(jk+ji,2)) + for Jpr = Jpmin:Jpmax + nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) sixj = tdict[nkey] + if abs(sixj) < 1.e-8;continue;end + key_JPT = @view key6j[1:3] key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr - ich_cc = dict_ch2ich[ dict_2b_ch[key_JPT].Vch ] + ch_cc = dict_2b_ch[key_JPT].Vch + ich_cc = dict_ch2ich[ch_cc] nketcc = length(Chan2b_Pandya[ich_cc].kets) - flipil = ifelse(i>l,true,false); flipkj = ifelse(k>j,true,false) - tkey_il = @view key6j[1:2]; tkey_kj = @view key6j[3:4] - update_key!(i,l,flipil,tkey_il) - update_key!(k,j,flipkj,tkey_kj) - - idx_il = tdict_ichidx[ich_cc][tkey_il[1] * ofst1 + tkey_il[2]] - idx_kj = tdict_ichidx[ich_cc][tkey_kj[1] * ofst1 + tkey_kj[2]] + ifelse(k>j,nketcc,0) - - phaseil = (-1)^( div(ji+jl,2)+Jpr+1 ) - phase = ifelse(flipil,phaseil,1.0) - me1 = Zbars[ich_cc][idx_il,idx_kj] - commij -= (2*Jpr+1) * sixj * me1 *phase - end - if k==l - commji = commij - elseif i==j - commji = (-1)^((div(ji+jj,2)+div(jk+jl,2))%2) *commij - else - prty_cc = (-1)^((li+lk)%2) - aTz_cc = abs(tzi+tzk) - Jpmin = max( abs(div(jj-jl,2)), abs(div(jk-ji,2))) - Jpmax = min( div(jj+jl,2), div(jk+ji,2)) - for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) - sixj = tdict[nkey] - - if abs(sixj) < 1.e-8;continue;end - key_JPT = @view key6j[1:3] - key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr - ch_cc = dict_2b_ch[key_JPT].Vch - ich_cc = dict_ch2ich[ch_cc] - nketcc = length(Chan2b_Pandya[ich_cc].kets) - flipik = ifelse(i>k,true,false); fliplj = ifelse(l>j,true,false) - tkey_ik = @view key6j[1:2]; tkey_lj = @view key6j[3:4] - update_key!(i,k,flipik,tkey_ik) - update_key!(l,j,fliplj,tkey_lj) - - idx_ik = tdict_ichidx[ich_cc][tkey_ik[1]*ofst1+tkey_ik[2]] - idx_lj = tdict_ichidx[ich_cc][tkey_lj[1]*ofst1+tkey_lj[2]]+ ifelse(l>j,nketcc,0) - - phaseik = (-1)^( div(ji+jk,2)+Jpr+1 ) - phase = ifelse(flipik,phaseik,1.0) - me1 = Zbars[ich_cc][idx_ik,idx_lj] * phase - commji -= (2*Jpr+1) * sixj * me1 - end - end - d_ij = delta(i,j);d_kl = delta(k,l) - tnorm = ifelse(d_ij==d_kl, 1.0+delta(i,j),sqrt(2.0)) - phase = (-1)^(div(jk+jl,2)-J) - Z2b[ibra,iket] -= (commij - phase * commji) /tnorm - if hermite - Z2b[iket,ibra] = Z2b[ibra,iket] - elseif iket != ibra - Z2b[iket,ibra] = -Z2b[ibra,iket] - end - end - end + flipik = ifelse(i>k,true,false); fliplj = ifelse(l>j,true,false) + tkey_ik = @view key6j[1:2]; tkey_lj = @view key6j[3:4] + update_key!(i,k,flipik,tkey_ik) + update_key!(l,j,fliplj,tkey_lj) + + idx_ik = tdict_ichidx[ich_cc][tkey_ik[1]*ofst1+tkey_ik[2]] + idx_lj = tdict_ichidx[ich_cc][tkey_lj[1]*ofst1+tkey_lj[2]]+ ifelse(l>j,nketcc,0) + + phaseik = (-1)^( div(ji+jk,2)+Jpr+1) + phase = ifelse(flipik,phaseik,1.0) + me1 = Zbars[ich_cc][idx_ik,idx_lj] * phase + commji -= (2*Jpr+1) * sixj * me1 + end + end + d_ij = delta(i,j);d_kl = delta(k,l) + tnorm = ifelse(d_ij==d_kl, 1.0+delta(i,j),sqrt(2.0)) + phase = (-1)^(div(jk+jl,2)-J) + Z2b[ibra,iket] -= (commij - phase * commji) /tnorm + if hermite + Z2b[iket,ibra] = Z2b[ibra,iket] + elseif iket != ibra + Z2b[iket,ibra] = -Z2b[ibra,iket] + end + end end end return nothing @@ -769,7 +789,7 @@ function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Ch Mhh_2 = @view tmpMat[1:nkets,nhh+1:2*nhh] tM = @view tmpMat[nkets+1:2*nkets,1:nhh] Mhh_1 .= XhhL; Mhh_2 .= YhhR' ; BLAS.gemm!('N','N',-1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) - Mhh_1 .= YhhL; Mhh_2 .= XhhR' ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) + Mhh_1 .= YhhL; Mhh_2 .= XhhR' ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) end end return nothing diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 62cbc057..746cd657 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -366,6 +366,32 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) return sorted_ns,ns_addinv,sortedChan2b,dict_ch2ich end +function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD) + Chan2b = Chan2bD.Chan2b + MS = HFobj.modelspace; sps = MS.sps + nch = length(Chan2b) + mats_nab = Matrix{Float64}[ ] + mats_nab_bar = Matrix{Float64}[ ] + for ch = 1:nch + tkets = Chan2b[ch].kets + nket = length(tkets) + mat_nab = zeros(Float64,nket,nket) + mat_nab_bar = zeros(Float64,nket,nket) + @inbounds for idx_ab = 1:nket + a,b = tkets[idx_ab] + na = sps[a].occ + nb = sps[b].occ + nab = 1.0 * (na * nb) + nab_bar = 1.0 * (1-na)*(1-nb) + mat_nab[idx_ab,idx_ab] = nab + mat_nab_bar[idx_ab,idx_ab] = nab_bar + end + push!(mats_nab,mat_nab) + push!(mats_nab_bar,mat_nab_bar) + end + return mats_nab,mats_nab_bar +end + """ constructor of utils for Pandya transformation and others numbers_Pandya:[ch,nKet_cc,nhh,nph] for ich (channel index of Chan2b_Pandya) @@ -425,15 +451,17 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b target[tkey] = idx end end - nthre = nthreads() + dim1b = length(MS.p_sps) + copy_1bmat = [ zeros(Float64,dim1b,dim1b) for i=1:2*nthre] XYbars = [ [zeros(Float64,dimmax,dimmax),zeros(Float64,dimmax,dimmax)] for i=1:nthre] tMat = [ zeros(Float64,2*dimmax,2*dimmax) for i=1:nthre] keys6j = [zeros(Int64,5) for i=1:nthreads()] - + ## for 221 + mats_nab,mats_nab_bar = prep_nab_bar_matrices(HFobj,Chan2bD) ### to prep. 122 util such as intermediate matrix util122 = prep122(HFobj,Chan1b,Chan2bD) - return PandyaObject(numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,phkets, + return PandyaObject(numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,phkets,copy_1bmat,mats_nab,mats_nab_bar, dict_ich_idx_from_ketcc,XYbars,Zbars,PhaseMats,tMat,dict_ch2ich,keys6j,util122,Mats_hh,Mats_pp,Mats_ph) end @@ -956,4 +984,4 @@ function need_check(tbc_bra_cc, tbc_ket_cc, li,ji,tzi, lj,jj,tzj, lk,jk,tzk, ll, return true end return tf -end \ No newline at end of file +end diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index dc0ec30c..873a6e00 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -199,18 +199,25 @@ function dict_emn500n4lo() dLECs["c2_NNLO"] = 3.57 dLECs["c3_NNLO"] = -5.54 dLECs["c4_NNLO"] = 4.17 - ## for density-dependent NN, c1,c3,c4 can be different from genuine NN part - dLECs["ct1_NNLO"] = -1.10 - dLECs["ct3_NNLO"] = -5.44 - dLECs["ct4_NNLO"] = 4.12 - dLECs["cD"] = -0.286 - dLECs["cE"] = 0.452 + # for density-dependent NN, c1,c3,c4 can be different from genuine NN part + ## EMN effective c's + dLECs["ct1_NNLO"] = -0.73 + dLECs["ct3_NNLO"] = -3.38 + dLECs["ct4_NNLO"] = 1.69 + ## NN sector + dLECs["ct1_NNLO"] = dLECs["c1_NNLO"] + dLECs["ct3_NNLO"] = dLECs["c3_NNLO"] + dLECs["ct4_NNLO"] = dLECs["c4_NNLO"] + + dLECs["cD"] = 0.0 + dLECs["cE"] = -1.0 - # dLECs["ct1_NNLO"] = -0.73 - # dLECs["ct3_NNLO"] = -3.38 - # dLECs["ct4_NNLO"] = 1.69 - # dLECs["cD"] = 0.00 - # dLECs["cE"] = 0.00 + ## old MAP + dLECs["ct1_NNLO"] = -1.10 + dLECs["ct3_NNLO"] = -4.753 + dLECs["ct4_NNLO"] = 4.089 + dLECs["cD"] = -0.277 + dLECs["cE"] = 0.820 ## N3LO GeV^-2 dLECs["d12"] = 6.18 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 5f9819cc..1f91283c 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -30,8 +30,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" HFdata = prepHFdata(nucs,ref,["E"],corenuc) if do_svd - target_LSJ = [[0,0,0,0],[0,2,1,1],[1,1,1,0],[2,2,0,2]] - svd_vmom(chiEFTobj,target_LSJ) + target_LSJ = [[0,0,0,0],[0,2,1,1],[1,1,1,0],[2,2,0,2]]; svd_vmom(chiEFTobj,target_LSJ) end if write_vmom @@ -46,7 +45,6 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" else # write out snt/snt.bin file calc_vmom_3nf(chiEFTobj,1,to) if chiEFTobj.params.calc_EperA; calc_nuclearmatter_in_momspace(chiEFTobj,to,io);end - #add2n3n(chiEFTobj,to) @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) end if io != stdout; close(io);end diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index 93fefd67..d3d2ee59 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -1,14 +1,15 @@ """ -Reference: K.Hebeler & A.Schwenk, Phys. Rev. C 82, 014314 (2010). +Reference: """ -function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to,io) +function calc_nuclearmatter_in_momspace(chiEFTobj::ChiralEFTobject,to,io) + @assert chiEFTobj.params.n_mesh >= 100 "n_mesh >=100 is recomended for E/A calc." n_below_kF = get_n_below_kF(chiEFTobj) kF = chiEFTobj.params.kF rho = (2 *kF^3 )/ (3*pi^2) println(io,"kF (fm^-1) $kF rho (fm^-3) $rho n_below_kF $n_below_kF") TperA = 3*hc^2 *kF^2 /(5*2* (Mp+Mn)/2) EHF = calc_EperA_HF(chiEFTobj,n_below_kF) - EPT2 = calc_EperA_PT2(chiEFTobj,n_below_kF,to) + EPT2 = calc_EperA_PT2(chiEFTobj,to) E = TperA + EHF + EPT2 println(io,"kinetic ",@sprintf("%10.3f",TperA)," EHF/A ",@sprintf("%10.3f",EHF)," EPT2/A ",@sprintf("%15.8f",EPT2), " E(1) ", @sprintf("%10.3f",E-EPT2)," E(1+2) ",@sprintf("%10.3f",E)) @@ -29,25 +30,71 @@ function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) if l1 != l2; continue;end Jfac = 2*J + 1 LSTfac = 1 - (-1)^(l1+S+1) - if LSTfac == 0;continue;end tsum = 0.0 + afac = ifelse(Tz==0,sqrt(2.0),LSTfac/sqrt(2.0)) for i = 1:n_below_kF - k = xr_fm[i]; k2 = k^2 + k = xr_fm[i]; k2 = k^2 w = wr[i] v2 = tV[i,i]; v2n3n = tV_2n3n[i,i] - tsum += k2 * w * Jfac * LSTfac * (v2 + v2n3n/3) + tsum += k2 * (1-1.5*(k/kF)+ 0.5 * (k/kF)^3 ) * w * Jfac * (v2* afac^2 + v2n3n/3) end sumarrs[threadid()] += tsum - if verbose && abs(tsum) > 1.0 - println("to HF: L $l1 S $S J $J tsum ",@sprintf("%10.4e",tsum)) + if verbose && abs(tsum) > 1.0 + println("to HF: L $l1 S $S J $J tsum ",@sprintf("%10.4e",tsum)) end end - EHF = sum(sumarrs) * 8 / pi^3 - return EHF + EHF = sum(sumarrs) +end +function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,to) + kF = chiEFTobj.params.kF + n_mesh = chiEFTobj.params.n_mesh + V12mom = chiEFTobj.V12mom + V12mom_2n3n = chiEFTobj.V12mom_2n3n + pw_channels = chiEFTobj.pw_channels + xr_fm = chiEFTobj.xr_fm + wr = chiEFTobj.wr + nKmesh = 50 + Ks,wKs = Gauss_Legendre(0,2*kF,nKmesh) + EPT2 = 0.0 + for idx1 in eachindex(V12mom) + Tz,tLp,tL,S,J = pw_channels[idx1] + v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] + LSfac1 = 1 - (-1)^(tL+S+1) + afac1 = ifelse(Tz==0,sqrt(2.0),LSfac1/sqrt(2.0)) + afac1 = afac1^2 + coeff = (2*J+1) / (16*kF^3) + for iK = 1:nKmesh + K = Ks[iK]; K2 = K^2 + Kfac = K2 * wKs[iK] + Ksq = sqrt(kF^2 - K^2/4) + for i = 1:n_mesh + ki = xr_fm[i]; wi = wr[i] + if ki > Ksq;continue;end + for j = 1:n_mesh + kj = xr_fm[j]; wj = wr[j] + if kj <= Ksq;continue;end + v1 = afac1 * v1Mat[i,j] + v1Mat_2n3n[i,j] + momfac = (ki^2) *(kj^2)* wi *wj + edeno = get_spe_denominator(Tz,ki,kj,K) + EPT2 += coeff * momfac/edeno * v1^2 * Kfac + end + end + end + end + return EPT2 +end + +function get_spe_denominator(Tz,ki,kj,K,Lzero=true) + mN = (Mp+Mn)/2 + mass = mN + if Tz == -2; mass = Mp; end + if Tz == 2; mass = Mn; end + return hc^2 * ((ki+0.5*K)^2 + (-ki+0.5*K)^2 - (kj+0.5*K)^2 - (-kj+0.5*K)^2) / mass end function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,to) barLmax = 6 + kF = chiEFTobj.params.kF mN = (Mp + Mn)/2 n_mesh = chiEFTobj.params.n_mesh d6j_int = chiEFTobj.d6j_int @@ -56,31 +103,34 @@ function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,to) pw_channels = chiEFTobj.pw_channels xr_fm = chiEFTobj.xr_fm wr = chiEFTobj.wr - ts,ws = Gauss_Legendre(-1,1,96) - PLs = [ zeros(Float64,96) for L=0:barLmax] + numts = 24 + ts,ws = Gauss_Legendre(-1,1,numts) + PLs = [ zeros(Float64,numts) for L=0:barLmax] for L = 0:barLmax for i in eachindex(ts) PLs[L+1][i] = Legendre(L,ts[i]) end end - + nKmesh = 50 + Ks,wKs = Gauss_Legendre(0,2*kF,nKmesh) EPT2 = 0.0 - for idx1 in eachindex(V12mom) + nthre = nthreads() + sumarrs = zeros(Float64,nthre) + @threads for idx1 in eachindex(V12mom) Tz,tLp,tL,S,tJ = pw_channels[idx1] v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] - sqfac1 = hat(tL)*hat(tLp)*hat(tJ) - LSfac1 = 1 - (-1)^(tL+S+1) - + sqfac1 = hat(tL)*hat(tLp) + LSfac1 = 1 - (-1)^(tL+S+1) + tid = threadid() if LSfac1 == 0;continue;end for idx2 in eachindex(V12mom) Tz2,Lp,L,S2,J = pw_channels[idx1] if S != S2; continue;end LSfac2 = 1 - (-1)^(L+S+1) if LSfac2 == 0;continue;end - Jfac = (2*J+1) *(2*tJ+1) v2Mat = V12mom[idx2]; v2Mat_2n3n = V12mom_2n3n[idx2] - sqfac2 = hat(L)*hat(Lp)*hat(J) - + sqfac2 = hat(L)*hat(Lp) + Jfac = (2*J+1) *(2*tJ+1) for barL = 0:barLmax PL = PLs[barL+1] if !tri_check(L,tLp,barL);continue;end @@ -89,32 +139,38 @@ function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,to) if !tri_check(L,barL,tLp);continue;end if !tri_check(J,barL,tJ);continue;end if !tri_check(tL,barL,Lp);continue;end - ifac = (-1)^(tL+Lp+barL) + ifac = (-1)^(tL+Lp+barL) * (-1)^div(L-Lp+tL-tLp,2) #added wsym1 = clebschgordan(Float64,L,0,tLp,0,barL,0) *get_dict6jint_for9j(L,S,J,tJ,barL,tLp,d6j_int) wsym2 = clebschgordan(Float64,Lp,0,tL,0,barL,0) *get_dict6jint_for9j(J,S,Lp,tL,barL,tJ,d6j_int) - - coeff = (4 * pi) * ifac * sqfac1 * sqfac2 *Jfac * LSfac1 * LSfac2 * wsym1 *wsym2 + coeff = ifac * sqfac1 * sqfac2 *Jfac * LSfac1 * LSfac2 * wsym1 *wsym2 * (4*pi) if coeff == 0.0;continue;end - for i = 1:n_below_kF - ki = xr_fm[i] - wi = wr[i] - for j = n_below_kF+1:n_mesh - kj = xr_fm[j] - wj = wr[j] - v1 = v1Mat[j,i] + v1Mat_2n3n[j,i]/2 - v2 = v2Mat[i,j] + v2Mat_2n3n[i,j]/2 - momfac = (ki^2) *(kj^2)* wi *wj - edeno = hc^2 * (ki^2/mN - kj^2/mN) - for idx_t in eachindex(ts) # theta_pp' integral - Pw = PL[idx_t] * ws[idx_t] - EPT2 += coeff * momfac/edeno * v1 * v2 * Pw + for iK = 1:nKmesh + K = Ks[iK]; K2 = K^2 + Kfac = K2 * wKs[iK] + Ksq = sqrt(kF^2 - K^2/4) + for i = 1:n_mesh + ki = xr_fm[i]; wi = wr[i] + if ki > Ksq;continue;end + for j = 1:n_mesh + kj = xr_fm[j]; wj = wr[j] + if kj <= Ksq;continue;end + v1 = v1Mat[j,i] + v1Mat_2n3n[j,i]/2 + v2 = v2Mat[i,j] + v2Mat_2n3n[i,j]/2 + momfac = (ki^2) *(kj^2)* wi *wj + edeno = get_spe_denominator(Tz,ki,kj,K) + for idx_t in eachindex(ts) # theta_pp' integral + Pw = PL[idx_t] * ws[idx_t] + sumarrs[threadid()] += coeff * momfac/edeno * v1 * v2 * Pw *Kfac + end end end end end end end - return EPT2 /(4 * pi^5) + EPT2 = sum(sumarrs) + rho = (2 *kF^3 )/ (3*pi^2) + return EPT2 /(4 * pi^5) end function Legendre(n,x) @@ -136,4 +192,4 @@ function get_n_below_kF(chiEFTobj;verbose=true) n_below_kF = i end return n_below_kF -end \ No newline at end of file +end diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 91dead7d..f3e784a8 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -256,8 +256,6 @@ function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = println("You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params=\"PATH_TO_YOUR_FILE\").") else read_chiEFT_parameter!(fn_params,params;io=io) - tx = "bare";if params.srg; tx ="srg"*string(params.srg_lambda);end;if params.calc_3N; tx="2n3n_"*tx;end - params.fn_tbme = "tbme_"*params.pottype*"_"*tx*"hw"*string(round(Int64,params.hw))*"emax"*string(params.emax)*"."*params.tbme_fmt end return params end @@ -300,6 +298,8 @@ function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) println("chi_order must be <= 3 for pottype=emn500n3lo or em500n3lo, chi_order=3 will be used") params.chi_order=3 end + tx = "bare";if params.srg; tx ="srg"*string(params.srg_lambda);end;if params.calc_3N; tx="2n3n_"*tx;end + params.fn_tbme = "tbme_"*params.pottype*"_"*tx*"hw"*string(round(Int64,params.hw))*"emax"*string(params.emax)*"."*params.tbme_fmt if io != nothing println(io,"--- chiEFTparameters used ---") for fieldname in fieldnames(typeof(params)) diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index de77a355..4cf38859 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -109,6 +109,9 @@ struct PandyaObject numbers_addinv::Vector{Vector{Int64}} Chan2b::Vector{chan2b} phkets::Vector{Vector{Int64}} + copy_1bmat::Vector{Matrix{Float64}} + mats_nab::Vector{Matrix{Float64}} + mats_nab_bar::Vector{Matrix{Float64}} dict_ich_idx_from_ketcc::Vector{Dict{Int64,Int64}} XYbars::Vector{Vector{Matrix{Float64}}} Zbars::Vector{Matrix{Float64}} diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 636f6c0a..39a09686 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -74,7 +74,7 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false, end end end - if verbose + if true # verbose println(io,"EMP2 ",@sprintf("%12.5f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), " pp ",@sprintf("%9.3f",EMP2_pp)," pn ",@sprintf("%9.3f",EMP2_pn)," nn ",@sprintf("%9.3f",EMP2_nn)) end @@ -239,9 +239,9 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to end EMP3_ph = sum(Ethreads) EMP3 = EMP3_pp + EMP3_hh + EMP3_ph - if verbose - println(io,"pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh), - " ph ",@sprintf("%9.3f",EMP3_ph)," EMP3 ",@sprintf("%12.5f",EMP3)) + if true # verbose + println(io,"EMP3 ",@sprintf("%12.5f",EMP3), + " pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh)," ph ",@sprintf("%9.3f",EMP3_ph),) end return EMP3 end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 47c3287d..b3583540 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -700,6 +700,7 @@ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,max if HF_conv_check(EHFs;tol=HFtol) #print("HF converged @ $it \t") + printEHF(EHFs[1]) valsp,vecsp = eigen(h_p); valsn,vecsn = eigen(h_n) e1b_p .= valsp;e1b_n .= valsn; Cp .= vecsp; Cn .= vecsn ReorderHFSPS!(h_p,h_n,Cp,Cn,e1b_p,e1b_n,Chan1b) @@ -894,12 +895,12 @@ function calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,tkey,Chan tkey[1] = a ; tkey[3] = b tkey[2] = i; tkey[4] = j vmono,vmono2n3n = dict_pn[tkey] - Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) + Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n*symfac) if a!=b tkey[1] = b; tkey[3] = a tkey[2] = i; tkey[4] = j vmono,vmono2n3n = dict_pn[tkey] - Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n* symfac) + Vt_np[idx_i,idx_j] += rho_ab * (vmono + vmono2n3n*symfac) end end end From 088377bf9ed6594e1692180317dd009fe28d91b8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 20 Oct 2022 11:36:33 +0900 Subject: [PATCH 095/269] improved comm221 performance --- src/IMSRG.jl/commutator.jl | 16 ++++++---------- test/mpirun_test.jl~ | 11 ----------- 2 files changed, 6 insertions(+), 21 deletions(-) delete mode 100644 test/mpirun_test.jl~ diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 8ee3c8ad..c0cc1f3a 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -341,15 +341,11 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: XnY = @view tMat[1:nket,nket+1:2*nket] YnX = @view tMat[nket+1:2*nket,1:nket] - BLAS.gemm!('N','N',1.0,mat_nab,y2,0.0,XnY) - BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) - BLAS.gemm!('N','N',1.0,mat_nab,x2,0.0,YnX) - BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) + BLAS.gemm!('N','N',1.0,mat_nab,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) + BLAS.gemm!('N','N',1.0,mat_nab,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) - BLAS.gemm!('N','N',1.0,mat_nab_bar,y2,0.0,XnY) - BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) - BLAS.gemm!('N','N',1.0,mat_nab_bar,x2,0.0,YnX) - BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) + BLAS.gemm!('N','N',1.0,mat_nab_bar,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) + BLAS.gemm!('N','N',1.0,mat_nab_bar,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) for c = 1:2*dim1b oc = sps[c]; jc = oc.j; nc = oc.occ; nbar_c = 1-nc @@ -408,7 +404,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: sqfac = sqfac_ci*sqfac_cj v_1 = nbar_c * XY[i_ci,i_cj] v_2 = nc * XYbar[i_ci,i_cj] - tmat[idx_i,idx_j] += phase_ci * phase_cj * 0.5 * sqfac* jdeno * NJ * (v_1 + v_2) + tmat[idx_i,idx_j] += phase_ci * phase_cj *sqfac* jdeno * NJ * (v_1 + v_2) if idx_i != idx_j; tmat[idx_j,idx_i] = hZ * tmat[idx_i,idx_j];end end end @@ -416,7 +412,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: end for i = 1:2*nthre pn_ij = ifelse(i<=nthre,1,2) - t1b = m1bs[pn_ij] + t1b = m1bs[pn_ij] axpy!(1.0,PandyaObj.copy_1bmat[i],t1b) end return nothing diff --git a/test/mpirun_test.jl~ b/test/mpirun_test.jl~ deleted file mode 100644 index fd0198b5..00000000 --- a/test/mpirun_test.jl~ +++ /dev/null @@ -1,11 +0,0 @@ -#import Pkg; Pkg.add("NuclearToolkit") -#using NuclearToolkit -include("../src/NuclearToolkit.jl") -using .NuclearToolkit -using Test - -@testset "NuclearToolkit.jl" begin - @testset "mpirun" begin - @test make_chiEFTint(;nucs=["He4"],itnum=10,optimizer="MCMC",MPIcomm=true) - end -end From 36f835c82748bc05bd85ebc9710a812e74157cf5 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 20 Oct 2022 12:32:28 +0900 Subject: [PATCH 096/269] v0.2.3 release --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index aaebcf9b..fc5e42a5 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.2" +version = "0.2.3" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From 36543b2fad04a73b03c5d4c8c31b6b4da9d988b3 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 12:52:10 +0900 Subject: [PATCH 097/269] ci added --- .../deproy_results_of_samplescript.yml | 31 +++++++++++++++++++ 1 file changed, 31 insertions(+) create mode 100644 .github/workflows/deproy_results_of_samplescript.yml diff --git a/.github/workflows/deproy_results_of_samplescript.yml b/.github/workflows/deproy_results_of_samplescript.yml new file mode 100644 index 00000000..9e4d9417 --- /dev/null +++ b/.github/workflows/deproy_results_of_samplescript.yml @@ -0,0 +1,31 @@ +name: SampleResults +on: + push: + branches: + - main + - develop + tags: '*' + pull_request: + +jobs: + test: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + name: deproy_results_of_samplescript + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: julia --project="@." -4 ../sample_script.jl > sample_results.txt + - uses: actions/upload-artifact@v1 + with: + name: sample_results + path: sample_results.txt From 4f26875fac5f0c02763a713e2150bdef67724ba6 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 12:52:50 +0900 Subject: [PATCH 098/269] ci added --- .github/workflows/deproy_results_of_samplescript.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/deproy_results_of_samplescript.yml b/.github/workflows/deproy_results_of_samplescript.yml index 9e4d9417..e0bba1f3 100644 --- a/.github/workflows/deproy_results_of_samplescript.yml +++ b/.github/workflows/deproy_results_of_samplescript.yml @@ -26,6 +26,6 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - run: julia --project="@." -4 ../sample_script.jl > sample_results.txt - uses: actions/upload-artifact@v1 - with: - name: sample_results - path: sample_results.txt + with: + name: sample_results + path: sample_results.txt From 96d7794dd94d285c5306c3ff1c9d00e10ed7716c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 12:54:42 +0900 Subject: [PATCH 099/269] ci added --- .github/workflows/deproy_results_of_samplescript.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/deproy_results_of_samplescript.yml b/.github/workflows/deproy_results_of_samplescript.yml index e0bba1f3..4894c326 100644 --- a/.github/workflows/deproy_results_of_samplescript.yml +++ b/.github/workflows/deproy_results_of_samplescript.yml @@ -24,7 +24,7 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - run: julia --project="@." -4 ../sample_script.jl > sample_results.txt + - run: julia --project="@." -t 4 ../sample_script.jl > sample_results.txt - uses: actions/upload-artifact@v1 with: name: sample_results From 5a875638220454d7e23592a4b1cb1d4f3157b0e0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:33:08 +0900 Subject: [PATCH 100/269] [Doc:] guide to sample results is added --- docs/src/ShellModel.md | 6 +- docs/src/index.md | 8 +- sample_results.dat | 294 +++++++++++++++++++++++++++++++++++++++++ 3 files changed, 302 insertions(+), 6 deletions(-) create mode 100644 sample_results.dat diff --git a/docs/src/ShellModel.md b/docs/src/ShellModel.md index cefc172c..869fbbe6 100644 --- a/docs/src/ShellModel.md +++ b/docs/src/ShellModel.md @@ -7,13 +7,13 @@ Functions for shell-model calculations - [input_int_snt.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/input_int_snt.jl): I/O stuffs - [eigenvector_continuation.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/eigenvector_continuation.jl): eigenvector continuation to sample and construct shell-model wavefunctions - ```@autodocs Modules = [NuclearToolkit] Pages = ["ShellModel/shellmodel_main.jl", "ShellModel/lanczos_methods.jl", "ShellModel/transit.jl", "ShellModel/input_int_snt.jl", - "ShellModel/eigenvector_continuation.jl"] - + "ShellModel/eigenvector_continuation.jl", + "ShellModel/KSHELL.jl", + "ShellModel/betadecay.jl"] ``` diff --git a/docs/src/index.md b/docs/src/index.md index 5ac5d882..05c86fd4 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -11,9 +11,10 @@ Second, add the package in Pkg mode julia>]add NuclearToolkit ``` -Please make sure to use the latest version of the package. Update can be done with +In the Julia REPL you can see the UUIDs and versions of the installed packages ```julia -julia>]up NuclearToolkit +julia>using Pkg +julia>Pkg.status() ``` You can try the package by 1. or 2.: @@ -26,8 +27,9 @@ You can try the package by 1. or 2.: This performs: - calculating NN potential from Chiral EFT - - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation + - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - shell-model calculations with the effective interaction derived by VS-IMSRG + The corresponding results with the latest release can be found in [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/main/sample_results.dat) 2. Try sample codes in [HowToUse](howtouse) page. diff --git a/sample_results.dat b/sample_results.dat new file mode 100644 index 00000000..ddf677cb --- /dev/null +++ b/sample_results.dat @@ -0,0 +1,294 @@ +*** +A sample result of sample_script.jl with [89bb3bae] NuclearToolkit v0.2.3 +*** +Since optional_parameters.jl is not found, the default parameters will be used. +You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params="PATH_TO_YOUR_FILE"). +Since optional_parameters.jl is not found, the default parameters will be used. +You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params="PATH_TO_YOUR_FILE"). +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1426) < 2.51 MB HOB (5179) < 0.31 MB +target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) +EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 +EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 +E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 + +Since optional_parameters.jl is not found, the default parameters will be used. + step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 6.102732e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 3.051366e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 + 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 + 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 + 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 + 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 + 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 + 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 + 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 + 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 + 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 + 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 + 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 + 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 + 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 + 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 + 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 + 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 + 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 + 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 + 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 + 22 11.000 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17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 + 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 + 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 + 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 + 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 + 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 + 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 + 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 + 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 + 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 + 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 + 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 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12 + 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 + 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 + 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 + 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 + 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 + 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 + 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 + 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 + 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 + 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 + 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 + 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 + 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 + 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 + 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 + 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 + 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 + 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 + 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 + 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 + 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 + 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 + 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 + 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 + 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 +Operator:Rp2 + HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 +IMSRG point proton radius 2.091495 charge radius 2.249990 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From e1452046e3fd699d0032bfb18e2ea0e6408ee52b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:41:00 +0900 Subject: [PATCH 101/269] ci fixed --- .../deproy_results_of_samplescript.yml | 31 ------------------- 1 file changed, 31 deletions(-) delete mode 100644 .github/workflows/deproy_results_of_samplescript.yml diff --git a/.github/workflows/deproy_results_of_samplescript.yml b/.github/workflows/deproy_results_of_samplescript.yml deleted file mode 100644 index 4894c326..00000000 --- a/.github/workflows/deproy_results_of_samplescript.yml +++ /dev/null @@ -1,31 +0,0 @@ -name: SampleResults -on: - push: - branches: - - main - - develop - tags: '*' - pull_request: - -jobs: - test: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - name: deproy_results_of_samplescript - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - run: julia --project="@." -t 4 ../sample_script.jl > sample_results.txt - - uses: actions/upload-artifact@v1 - with: - name: sample_results - path: sample_results.txt From 40d411544779bf88a790c26cb070e8aca63db794 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:46:15 +0900 Subject: [PATCH 102/269] ci fixed --- .github/workflows/draft-pdf.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index db558c25..6c78a2cf 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -1,4 +1,7 @@ -on: [push] +on: + push: + paths: + - "docs/**" jobs: paper: From 439bc7d55119c7f4f51a5deb81a329b10a396004 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:09:41 +0900 Subject: [PATCH 103/269] ci fixed --- .github/workflows/CI.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d255a9a6..f463c9a3 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -5,6 +5,8 @@ on: - main - develop tags: '*' + exclude: "log_sample_script.txt" + pull_request: concurrency: # Skip intermediate builds: always. From 4d37afe27aeb46dd2c70ac05be98015faa7946bc Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:14:22 +0900 Subject: [PATCH 104/269] ci fixed --- .github/workflows/CI.yml | 21 +++++++++++++++++++++ docs/src/index.md | 20 +++++++++++--------- 2 files changed, 32 insertions(+), 9 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f463c9a3..d7efb2ab 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -80,3 +80,24 @@ jobs: using NuclearToolkit DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) doctest(NuclearToolkit)' +jobs: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + steps: + - uses: actions/checkout@v1 + - name: Run sample_script.jl + run: julia --project="@." sample_script.jl > log_sample_script.txt + - name: switching from HTTPS to SSH + run: git remote set-url origin ${{ secrets.ssh }} + - name: stage changed files + run: git add log_sample_script.txt + - name: commit changed files + run: git commit -m "update log_sample_script.txt" + - name: push code to develop + run: git push origin develop diff --git a/docs/src/index.md b/docs/src/index.md index 05c86fd4..8b389597 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -11,20 +11,12 @@ Second, add the package in Pkg mode julia>]add NuclearToolkit ``` -In the Julia REPL you can see the UUIDs and versions of the installed packages -```julia -julia>using Pkg -julia>Pkg.status() -``` - You can try the package by 1. or 2.: -1. clone the repository and run `sample_script.jl` in the repository like - +1. clone the repository and run `test/sample_script.jl` in the repository like ``` $ julia -t 8 sample_script.jl ``` - This performs: - calculating NN potential from Chiral EFT - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it @@ -33,6 +25,16 @@ You can try the package by 1. or 2.: 2. Try sample codes in [HowToUse](howtouse) page. +Please make sure to use the latest version of the package. Update can be done with +```julia +julia>]up NuclearToolkit +``` +In the Julia REPL, you can see the UUIDs and versions of the installed packages +```julia +julia>using Pkg +julia>Pkg.status() +``` + ## Package features NuclearToolkit.jl provides a self-contained set of nuclear structure calculation codes covering from nuclear force to many-body methods (HF/HFMBPT, IM-SRG/VS-IMSRG, shell model, etc.). From 66c6c8b1dbb8b716ba92933e0668ea87635f6357 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:16:09 +0900 Subject: [PATCH 105/269] ci fixed --- .github/workflows/CI.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d7efb2ab..56ee852f 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -92,6 +92,8 @@ jobs: steps: - uses: actions/checkout@v1 - name: Run sample_script.jl + run: echo "" > log_sample_script.txt + run: rm log_sample_script.txt run: julia --project="@." sample_script.jl > log_sample_script.txt - name: switching from HTTPS to SSH run: git remote set-url origin ${{ secrets.ssh }} From 008f1244ab9b9c2d44ac96ec24314a247b2561e2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:23:05 +0900 Subject: [PATCH 106/269] ci fixed --- .github/workflows/CI.yml | 33 +++++++++++++++++++++------------ 1 file changed, 21 insertions(+), 12 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 56ee852f..d517f8d9 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -80,9 +80,22 @@ jobs: using NuclearToolkit DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) doctest(NuclearToolkit)' + + + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + + jobs: test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} runs-on: ${{ matrix.os }} strategy: fail-fast: false @@ -90,16 +103,12 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: serial} steps: - - uses: actions/checkout@v1 + - uses: actions/checkout@v1 + - name: Cleanup + run: rm -rf log_sample_script.txt - name: Run sample_script.jl - run: echo "" > log_sample_script.txt - run: rm log_sample_script.txt - run: julia --project="@." sample_script.jl > log_sample_script.txt - - name: switching from HTTPS to SSH - run: git remote set-url origin ${{ secrets.ssh }} - - name: stage changed files - run: git add log_sample_script.txt + run: julia --project="@." -t4 sample_script.jl > log_sample_script.txt - name: commit changed files - run: git commit -m "update log_sample_script.txt" - - name: push code to develop - run: git push origin develop + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt From 05f380bd3aa944886bb608042d91c7de2f915358 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:25:47 +0900 Subject: [PATCH 107/269] ci fixed --- .github/workflows/CI.yml | 3 ++- example/log_sample_script.txt | 1 + example/sample_script.jl | 20 ++++++++++++++++++++ 3 files changed, 23 insertions(+), 1 deletion(-) create mode 100644 example/log_sample_script.txt create mode 100644 example/sample_script.jl diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d517f8d9..d9e3fecd 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -105,9 +105,10 @@ jobs: steps: - uses: actions/checkout@v1 - name: Cleanup + working-directory: ./doc run: rm -rf log_sample_script.txt - name: Run sample_script.jl - run: julia --project="@." -t4 sample_script.jl > log_sample_script.txt + run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt new file mode 100644 index 00000000..8b137891 --- /dev/null +++ b/example/log_sample_script.txt @@ -0,0 +1 @@ + diff --git a/example/sample_script.jl b/example/sample_script.jl new file mode 100644 index 00000000..2510c0df --- /dev/null +++ b/example/sample_script.jl @@ -0,0 +1,20 @@ +using NuclearToolkit + +function run() + ### generate NN potential + make_chiEFTint() + + ### HFMBPT & VS-IMSRG calculation + hw = 20; emax=4 + nuc = "O16"; core = "O16"; vspace="sd-shell" + sntf = "tbme_em500n3lo_srg2.0hw"*string(hw)*"emax"*string(emax)*".snt.bin" + hf_main([nuc],sntf,hw,emax;verbose=false,doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,Operators=["Rp2"]) + + ## shell model calculation + vs_sntf = "vsimsrg_"*vspace*"_core"*core*"ref"*nuc*"_"*nuc*"_hw"*string(hw)*"e"*string(emax)*"_Delta0.0.snt" + n_eigen=10;targetJ=[] + main_sm(vs_sntf,"Mg24",n_eigen,targetJ) + return nothing +end + +run() From a66c3f2bb73ad76b4a924ab3c3c43f91efffb982 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:27:02 +0900 Subject: [PATCH 108/269] ci fixed --- .github/workflows/CI.yml | 32 ++++++++++---------------------- 1 file changed, 10 insertions(+), 22 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d9e3fecd..335dd4e8 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -80,7 +80,16 @@ jobs: using NuclearToolkit DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) doctest(NuclearToolkit)' - + + - name: Cleanup + working-directory: ./doc + run: rm -rf log_sample_script.txt + - name: Run sample_script.jl + run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + - name: commit changed files + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt steps: - uses: actions/checkout@v2 @@ -91,25 +100,4 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - -jobs: - test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - steps: - - uses: actions/checkout@v1 - - name: Cleanup - working-directory: ./doc - run: rm -rf log_sample_script.txt - - name: Run sample_script.jl - run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - - name: commit changed files - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt From 7eef65a20aec42eb2a695658ccc655392226b7ea Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:27:39 +0900 Subject: [PATCH 109/269] rm sample_* --- sample_results.dat | 294 --------------------------------------------- sample_script.jl | 20 --- 2 files changed, 314 deletions(-) delete mode 100644 sample_results.dat delete mode 100644 sample_script.jl diff --git a/sample_results.dat b/sample_results.dat deleted file mode 100644 index ddf677cb..00000000 --- a/sample_results.dat +++ /dev/null @@ -1,294 +0,0 @@ -*** -A sample result of sample_script.jl with [89bb3bae] NuclearToolkit v0.2.3 -*** -Since optional_parameters.jl is not found, the default parameters will be used. -You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params="PATH_TO_YOUR_FILE"). -Since optional_parameters.jl is not found, the default parameters will be used. -You can specify the parameters with optional argument, fn_params like make_chiEFTint(;fn_params="PATH_TO_YOUR_FILE"). -@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1426) < 2.51 MB HOB (5179) < 0.31 MB -target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) -EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 -EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 -E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 - -Since optional_parameters.jl is not found, the default parameters will be used. - step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 6.102732e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 3.051366e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 - 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 - 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 - 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 - 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 - 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 - 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 - 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 - 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 - 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 - 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 - 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 - 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 - 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 - 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 - 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 - 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 - 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 - 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 - 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 - 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 - 22 11.000 -156.81704417 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 143 3 - 23 11.500 -156.81747008 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 149 3 - 24 12.000 -156.81785044 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 155 3 - 25 12.500 -156.81819068 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 161 3 - 26 13.000 -156.81849537 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 167 3 - 27 13.500 -156.81876844 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 173 3 - 28 14.000 -156.81901331 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 179 3 - 29 14.500 -156.81923299 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 185 3 - 30 15.000 -156.81943013 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 191 3 - 31 15.500 -156.81960708 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 197 3 - 32 16.000 -156.81976593 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 203 3 - 33 16.500 -156.81990857 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 209 3 - 34 17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 - 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 - 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 - 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 - 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 - 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 - 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 - 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 - 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 - 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 - 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 - 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 4 - 46 23.000 -156.82082502 5.405952e-03 1.775529e-02 5.546002e-04 1.832017e-03 258 4 - 47 23.500 -156.82085544 5.683211e-03 1.867127e-02 5.252279e-04 1.735286e-03 262 4 - 48 24.000 -156.82088272 5.945786e-03 1.953889e-02 4.974198e-04 1.643648e-03 266 4 - 49 24.500 -156.82090721 6.194459e-03 2.036069e-02 4.710897e-04 1.556836e-03 270 4 - 50 25.000 -156.82092917 6.429969e-03 2.113909e-02 4.461570e-04 1.474599e-03 274 4 - 51 25.500 -156.82094887 6.653014e-03 2.187636e-02 4.225460e-04 1.396697e-03 278 4 - 52 26.000 -156.82096655 6.864257e-03 2.257469e-02 4.001858e-04 1.322902e-03 282 4 - 53 26.500 -156.82098240 7.064321e-03 2.323613e-02 3.790095e-04 1.253000e-03 286 4 - 54 27.000 -156.82099663 7.253799e-03 2.386261e-02 3.589540e-04 1.186785e-03 290 4 - 55 27.500 -156.82100939 7.433251e-03 2.445599e-02 3.399597e-04 1.124063e-03 294 4 - 56 28.000 -156.82102083 7.603207e-03 2.501800e-02 3.219703e-04 1.064652e-03 298 4 - 57 28.500 -156.82103110 7.764171e-03 2.555032e-02 3.049325e-04 1.008377e-03 302 4 - 58 29.000 -156.82104031 7.916617e-03 2.605449e-02 2.887961e-04 9.550725e-04 306 4 - 59 29.500 -156.82104858 8.060996e-03 2.653201e-02 2.735132e-04 9.045825e-04 310 4 - 60 30.000 -156.82105599 8.197735e-03 2.698429e-02 2.590387e-04 8.567587e-04 314 4 - 61 30.500 -156.82106264 8.327237e-03 2.741266e-02 2.453300e-04 8.114606e-04 318 4 - 62 31.000 -156.82106860 8.449887e-03 2.781838e-02 2.323465e-04 7.685551e-04 322 4 - 63 31.500 -156.82107395 8.566046e-03 2.820265e-02 2.200499e-04 7.279160e-04 326 4 - 64 32.000 -156.82107875 8.676057e-03 2.856660e-02 2.084039e-04 6.894239e-04 330 4 - 65 32.500 -156.82108306 8.780246e-03 2.891131e-02 1.973741e-04 6.529656e-04 334 4 - 66 33.000 -156.82108692 8.878922e-03 2.923778e-02 1.869279e-04 6.184337e-04 338 4 - 67 33.500 -156.82109039 8.972375e-03 2.954699e-02 1.770345e-04 5.857267e-04 342 4 - 68 34.000 -156.82109349 9.060881e-03 2.983985e-02 1.676646e-04 5.547482e-04 346 4 - 69 34.500 -156.82109628 9.144704e-03 3.011722e-02 1.587905e-04 5.254070e-04 350 4 - 70 35.000 -156.82109878 9.224090e-03 3.037991e-02 1.503861e-04 4.976166e-04 354 4 - 71 35.500 -156.82110102 9.299275e-03 3.062872e-02 1.424265e-04 4.712953e-04 358 4 - 72 36.000 -156.82110304 9.370480e-03 3.086436e-02 1.348881e-04 4.463655e-04 362 4 - 73 36.500 -156.82110484 9.437917e-03 3.108754e-02 1.277486e-04 4.227536e-04 366 4 - 74 37.000 -156.82110646 9.501784e-03 3.129891e-02 1.209870e-04 4.003901e-04 370 4 - 75 37.500 -156.82110791 9.562271e-03 3.149910e-02 1.145833e-04 3.792090e-04 374 4 - 76 38.000 -156.82110921 9.619556e-03 3.168870e-02 1.085185e-04 3.591479e-04 378 4 - 77 38.500 -156.82111038 9.673810e-03 3.186827e-02 1.027748e-04 3.401476e-04 382 4 - 78 39.000 -156.82111143 9.725191e-03 3.203834e-02 9.733497e-05 3.221521e-04 386 4 - 79 39.500 -156.82111237 9.773854e-03 3.219942e-02 9.218311e-05 3.051083e-04 390 4 - 80 40.000 -156.82111321 9.819941e-03 3.235197e-02 8.730393e-05 2.889658e-04 394 4 - 81 40.500 -156.82111397 9.863588e-03 3.249645e-02 8.268301e-05 2.736771e-04 398 4 - 82 41.000 -156.82111465 9.904925e-03 3.263328e-02 7.830666e-05 2.591970e-04 402 4 - 83 41.500 -156.82111526 9.944074e-03 3.276288e-02 7.416195e-05 2.454828e-04 406 4 - 84 42.000 -156.82111580 9.981152e-03 3.288562e-02 7.023663e-05 2.324940e-04 410 4 - 85 42.500 -156.82111629 1.001627e-02 3.300186e-02 6.651906e-05 2.201923e-04 414 4 - 86 43.000 -156.82111673 1.004952e-02 3.311196e-02 6.299827e-05 2.085413e-04 418 4 - 87 43.500 -156.82111712 1.008102e-02 3.321622e-02 5.966383e-05 1.975066e-04 422 4 - 88 44.000 -156.82111748 1.011085e-02 3.331498e-02 5.650589e-05 1.870556e-04 426 4 - 89 44.500 -156.82111779 1.013910e-02 3.340850e-02 5.351509e-05 1.771576e-04 430 4 - 90 45.000 -156.82111808 1.016585e-02 3.349708e-02 5.068260e-05 1.677831e-04 434 4 - 91 45.500 -156.82111833 1.019119e-02 3.358097e-02 4.800003e-05 1.589047e-04 438 4 - 92 46.000 -156.82111856 1.021519e-02 3.366042e-02 4.545945e-05 1.504959e-04 442 4 - 93 46.500 -156.82111877 1.023792e-02 3.373567e-02 4.305334e-05 1.425321e-04 446 4 - 94 47.000 -156.82111895 1.025944e-02 3.380693e-02 4.077458e-05 1.349895e-04 450 4 - 95 47.500 -156.82111912 1.027983e-02 3.387443e-02 3.861644e-05 1.278461e-04 454 4 - 96 48.000 -156.82111926 1.029913e-02 3.393835e-02 3.657253e-05 1.210806e-04 458 4 - 97 48.500 -156.82111940 1.031742e-02 3.399889e-02 3.463680e-05 1.146731e-04 462 4 - 98 49.000 -156.82111952 1.033473e-02 3.405622e-02 3.280352e-05 1.086046e-04 466 4 - 99 49.500 -156.82111962 1.035113e-02 3.411052e-02 3.106729e-05 1.028572e-04 470 4 - 100 50.000 -156.82111972 1.036667e-02 3.416195e-02 2.942295e-05 9.741394e-05 474 4 - 101 50.500 -156.82111980 1.038138e-02 3.421066e-02 2.786564e-05 9.225870e-05 478 4 - 102 51.000 -156.82111988 1.039531e-02 3.425679e-02 2.639076e-05 8.737624e-05 482 4 - 103 51.500 -156.82111995 1.040850e-02 3.430047e-02 2.499394e-05 8.275215e-05 486 4 - 104 52.000 -156.82112001 1.042100e-02 3.434185e-02 2.367106e-05 7.837274e-05 490 4 - 105 52.500 -156.82112007 1.043283e-02 3.438103e-02 2.241819e-05 7.422508e-05 494 4 - 106 53.000 -156.82112012 1.044404e-02 3.441815e-02 2.123164e-05 7.029690e-05 498 4 - 107 53.500 -156.82112016 1.045465e-02 3.445329e-02 2.010789e-05 6.657659e-05 502 4 - 108 54.000 -156.82112020 1.046471e-02 3.448658e-02 1.904361e-05 6.305315e-05 506 4 - 109 54.500 -156.82112024 1.047423e-02 3.451811e-02 1.803567e-05 5.971617e-05 510 4 - 110 55.000 -156.82112027 1.048324e-02 3.454796e-02 1.708108e-05 5.655578e-05 514 4 - 111 55.500 -156.82112030 1.049178e-02 3.457624e-02 1.617701e-05 5.356264e-05 518 4 - 112 56.000 -156.82112033 1.049987e-02 3.460302e-02 1.532080e-05 5.072789e-05 522 4 - 113 56.500 -156.82112035 1.050753e-02 3.462839e-02 1.450990e-05 4.804317e-05 526 4 - 114 57.000 -156.82112037 1.051479e-02 3.465241e-02 1.374192e-05 4.550052e-05 530 4 - 115 57.500 -156.82112039 1.052166e-02 3.467516e-02 1.301459e-05 4.309243e-05 534 4 - 116 58.000 -156.82112041 1.052816e-02 3.469670e-02 1.232576e-05 4.081178e-05 538 4 - 117 58.500 -156.82112042 1.053433e-02 3.471711e-02 1.167338e-05 3.865182e-05 542 4 - 118 59.000 -156.82112043 1.054016e-02 3.473643e-02 1.105553e-05 3.660618e-05 546 4 - 119 59.500 -156.82112045 1.054569e-02 3.475474e-02 1.047039e-05 3.466879e-05 550 4 - 120 60.000 -156.82112046 1.055092e-02 3.477207e-02 9.916213e-06 3.283394e-05 554 4 - 121 60.500 -156.82112047 1.055588e-02 3.478849e-02 9.391370e-06 3.109620e-05 558 4 - 122 61.000 -156.82112048 1.056058e-02 3.480404e-02 8.894306e-06 2.945042e-05 562 4 - 123 61.500 -156.82112048 1.056502e-02 3.481876e-02 8.423551e-06 2.789174e-05 566 4 - 124 62.000 -156.82112049 1.056923e-02 3.483271e-02 7.977711e-06 2.641555e-05 570 4 - 125 62.500 -156.82112050 1.057322e-02 3.484591e-02 7.555469e-06 2.501749e-05 574 4 - 126 63.000 -156.82112050 1.057700e-02 3.485842e-02 7.155576e-06 2.369342e-05 578 4 - 127 63.500 -156.82112051 1.058058e-02 3.487027e-02 6.776848e-06 2.243942e-05 582 4 - 128 64.000 -156.82112051 1.058397e-02 3.488149e-02 6.418165e-06 2.125180e-05 586 4 - 129 64.500 -156.82112052 1.058717e-02 3.489211e-02 6.078466e-06 2.012702e-05 590 4 - 130 65.000 -156.82112052 1.059021e-02 3.490218e-02 5.756747e-06 1.906178e-05 594 4 - 131 65.500 -156.82112052 1.059309e-02 3.491171e-02 5.452056e-06 1.805291e-05 598 4 - 132 66.000 -156.82112053 1.059582e-02 3.492073e-02 5.163492e-06 1.709744e-05 602 4 - 133 66.500 -156.82112053 1.059840e-02 3.492928e-02 4.890200e-06 1.619253e-05 606 4 - 134 67.000 -156.82112053 1.060084e-02 3.493738e-02 4.631374e-06 1.533552e-05 610 4 - 135 67.500 -156.82112053 1.060316e-02 3.494505e-02 4.386246e-06 1.452386e-05 614 4 - 136 68.000 -156.82112054 1.060535e-02 3.495231e-02 4.154093e-06 1.375517e-05 618 4 - 137 68.500 -156.82112054 1.060743e-02 3.495919e-02 3.934227e-06 1.302715e-05 622 4 - 138 69.000 -156.82112054 1.060940e-02 3.496570e-02 3.725998e-06 1.233767e-05 626 4 - 139 69.500 -156.82112054 1.061126e-02 3.497187e-02 3.528789e-06 1.168468e-05 630 4 - 140 70.000 -156.82112054 1.061302e-02 3.497771e-02 3.342019e-06 1.106625e-05 634 4 - 141 70.500 -156.82112054 1.061469e-02 3.498324e-02 3.165134e-06 1.048055e-05 638 4 - 142 71.000 -156.82112054 1.061628e-02 3.498848e-02 2.997611e-06 9.925846e-06 642 4 - 143 71.500 -156.82112054 1.061778e-02 3.499345e-02 2.838955e-06 9.400502e-06 646 4 - 144 72.000 -156.82112055 1.061919e-02 3.499815e-02 2.688696e-06 8.902963e-06 650 4 - 145 72.500 -156.82112055 1.062054e-02 3.500260e-02 2.546390e-06 8.431757e-06 654 4 - 146 73.000 -156.82112055 1.062181e-02 3.500681e-02 2.411616e-06 7.985491e-06 658 4 - 147 73.500 -156.82112055 1.062302e-02 3.501081e-02 2.283975e-06 7.562843e-06 662 4 - 148 74.000 -156.82112055 1.062416e-02 3.501459e-02 2.163090e-06 7.162565e-06 666 4 - 149 74.500 -156.82112055 1.062524e-02 3.501817e-02 2.048603e-06 6.783472e-06 670 4 - 150 75.000 -156.82112055 1.062626e-02 3.502156e-02 1.940175e-06 6.424443e-06 674 4 - 151 75.500 -156.82112055 1.062723e-02 3.502477e-02 1.837487e-06 6.084416e-06 678 4 - 152 76.000 -156.82112055 1.062815e-02 3.502782e-02 1.740233e-06 5.762386e-06 682 4 - 153 76.500 -156.82112055 1.062902e-02 3.503070e-02 1.648127e-06 5.457399e-06 686 4 - 154 77.000 -156.82112055 1.062985e-02 3.503343e-02 1.560896e-06 5.168555e-06 690 4 - 155 77.500 -156.82112055 1.063063e-02 3.503601e-02 1.478281e-06 4.894998e-06 694 4 - 156 78.000 -156.82112055 1.063137e-02 3.503846e-02 1.400040e-06 4.635920e-06 698 4 - 157 78.500 -156.82112055 1.063207e-02 3.504077e-02 1.325939e-06 4.390554e-06 702 4 - 158 79.000 -156.82112055 1.063273e-02 3.504297e-02 1.255760e-06 4.158174e-06 706 4 - 159 79.500 -156.82112055 1.063336e-02 3.504505e-02 1.189296e-06 3.938094e-06 710 4 - 160 80.000 -156.82112055 1.063395e-02 3.504702e-02 1.126350e-06 3.729662e-06 714 4 - 161 80.500 -156.82112055 1.063452e-02 3.504888e-02 1.066735e-06 3.532261e-06 718 4 - 162 81.000 -156.82112055 1.063505e-02 3.505065e-02 1.010275e-06 3.345308e-06 722 4 - 163 81.500 -156.82112055 1.063555e-02 3.505232e-02 9.568037e-07 3.168250e-06 726 4 - 164 82.000 -156.82112055 1.063603e-02 3.505391e-02 9.061625e-07 3.000563e-06 730 4 - 165 82.500 -156.82112055 1.063649e-02 3.505541e-02 8.582016e-07 2.841752e-06 734 4 - 166 83.000 -156.82112055 1.063691e-02 3.505683e-02 8.127791e-07 2.691346e-06 738 4 - 167 83.500 -156.82112055 1.063732e-02 3.505817e-02 7.697608e-07 2.548900e-06 742 4 - 168 84.000 -156.82112055 1.063771e-02 3.505945e-02 7.290193e-07 2.413994e-06 746 4 - 169 84.500 -156.82112055 1.063807e-02 3.506065e-02 6.904341e-07 2.286227e-06 750 4 - 170 85.000 -156.82112055 1.063842e-02 3.506180e-02 6.538912e-07 2.165224e-06 754 4 - 171 85.500 -156.82112055 1.063874e-02 3.506288e-02 6.192824e-07 2.050624e-06 758 4 - 172 86.000 -156.82112055 1.063905e-02 3.506390e-02 5.865053e-07 1.942090e-06 762 4 - 173 86.500 -156.82112055 1.063934e-02 3.506488e-02 5.554631e-07 1.839300e-06 766 4 - 174 87.000 -156.82112055 1.063962e-02 3.506580e-02 5.260638e-07 1.741951e-06 770 4 - 175 87.500 -156.82112055 1.063989e-02 3.506667e-02 4.982206e-07 1.649754e-06 774 4 - 176 88.000 -156.82112055 1.064013e-02 3.506749e-02 4.718510e-07 1.562437e-06 778 4 - 177 88.500 -156.82112055 1.064037e-02 3.506827e-02 4.468771e-07 1.479741e-06 782 4 - 178 89.000 -156.82112055 1.064059e-02 3.506901e-02 4.232250e-07 1.401423e-06 786 4 - 179 89.500 -156.82112055 1.064081e-02 3.506971e-02 4.008248e-07 1.327249e-06 790 4 - 180 90.000 -156.82112055 1.064101e-02 3.507038e-02 3.796102e-07 1.257001e-06 794 4 - 181 90.500 -156.82112055 1.064120e-02 3.507101e-02 3.595183e-07 1.190471e-06 798 4 - 182 91.000 -156.82112055 1.064138e-02 3.507160e-02 3.404899e-07 1.127463e-06 802 4 - 183 91.500 -156.82112055 1.064155e-02 3.507216e-02 3.224687e-07 1.067789e-06 806 4 - 184 92.000 -156.82112055 1.064171e-02 3.507270e-02 3.054012e-07 1.011274e-06 810 4 - 185 92.500 -156.82112055 1.064186e-02 3.507320e-02 2.892371e-07 9.577498e-07 814 4 - 186 93.000 -156.82112055 1.064200e-02 3.507368e-02 2.739285e-07 9.070586e-07 818 4 - - -Starting VS-IMSRG flow - step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 93.000 -156.82112055 0.000000e+00 0.000000e+00 3.229158e-01 6.378179e+00 818 5 - 1 93.500 -156.82112055 1.614579e-01 3.189090e+00 9.227151e-02 2.761175e+00 828 5 - 2 94.000 -156.82112055 4.613575e-02 1.380588e+00 1.389716e-01 1.441046e+00 836 6 - 3 94.500 -156.82112055 6.948582e-02 7.205232e-01 1.184896e-01 8.269515e-01 842 7 - 4 95.000 -156.82112055 5.924480e-02 4.134758e-01 8.893113e-02 5.161785e-01 848 8 - 5 95.500 -156.82112055 4.446556e-02 2.580892e-01 6.482493e-02 3.480325e-01 853 9 - 6 96.000 -156.82112055 3.241246e-02 1.740163e-01 4.762813e-02 2.502454e-01 858 10 - 7 96.500 -156.82112055 5.621124e-02 2.977482e-01 3.579587e-02 1.888736e-01 864 10 - 8 97.000 -156.82112055 1.789794e-02 9.443679e-02 2.761892e-02 1.475082e-01 868 11 - 9 97.500 -156.82112055 3.169891e-02 1.677967e-01 2.182843e-02 1.179198e-01 873 11 - 10 98.000 -156.82112055 4.259421e-02 2.259722e-01 1.759313e-02 9.577239e-02 878 11 - 11 98.500 -156.82112055 5.136303e-02 2.728047e-01 1.439169e-02 7.863840e-02 883 11 - 12 99.000 -156.82112055 7.195846e-03 3.931920e-02 1.189991e-02 6.506699e-02 887 12 - 13 99.500 -156.82112055 1.314460e-02 7.181908e-02 9.914422e-03 5.413659e-02 891 12 - 14 100.000 -156.82112055 1.809915e-02 9.881703e-02 8.303855e-03 4.522856e-02 895 12 - 15 100.500 -156.82112055 2.224708e-02 1.213313e-01 6.980349e-03 3.790600e-02 900 12 - 16 101.000 -156.82112055 2.573216e-02 1.401637e-01 5.882715e-03 3.184809e-02 905 12 - 17 101.500 -156.82112055 2.866758e-02 1.559548e-01 4.966578e-03 2.681195e-02 910 12 - 18 102.000 -156.82112055 3.114431e-02 1.692216e-01 4.198543e-03 2.260932e-02 915 12 - 19 102.500 -156.82112055 3.323662e-02 1.803857e-01 3.552696e-03 1.909163e-02 920 12 - 20 103.000 -156.82112055 3.500574e-02 1.897928e-01 3.008433e-03 1.614001e-02 925 12 - 21 103.500 -156.82112055 3.650263e-02 1.977283e-01 2.549069e-03 1.365835e-02 930 12 - 22 104.000 -156.82112055 3.776984e-02 2.044287e-01 2.160925e-03 1.156828e-02 935 12 - 23 104.500 -156.82112055 3.884307e-02 2.100906e-01 1.832674e-03 9.805459e-03 940 12 - 24 105.000 -156.82112055 3.975235e-02 2.148784e-01 1.554884e-03 8.316818e-03 945 12 - 25 105.500 -156.82112055 4.052298e-02 2.189293e-01 1.319662e-03 7.058360e-03 950 12 - 26 106.000 -156.82112055 4.117629e-02 2.223586e-01 1.120388e-03 5.993494e-03 955 12 - 27 106.500 -156.82112055 4.173029e-02 2.252629e-01 9.514930e-04 5.091694e-03 960 12 - 28 107.000 -156.82112055 4.220019e-02 2.277237e-01 8.082886e-04 4.327428e-03 965 12 - 29 107.500 -156.82112055 4.259886e-02 2.298095e-01 6.868218e-04 3.679298e-03 970 12 - 30 108.000 -156.82112055 4.293716e-02 2.315779e-01 5.837569e-04 3.129333e-03 975 12 - 31 108.500 -156.82112055 4.322431e-02 2.330777e-01 4.962771e-04 2.662418e-03 980 12 - 32 109.000 -156.82112055 4.346809e-02 2.343501e-01 4.220026e-04 2.265824e-03 985 12 - 33 109.500 -156.82112055 4.367510e-02 2.354298e-01 3.589212e-04 1.928813e-03 990 12 - 34 110.000 -156.82112055 4.385091e-02 2.363463e-01 3.053310e-04 1.642322e-03 995 12 - 35 110.500 -156.82112055 4.400025e-02 2.371243e-01 2.597919e-04 1.398690e-03 1000 12 - 36 111.000 -156.82112055 4.412714e-02 2.377850e-01 2.210844e-04 1.191437e-03 1005 12 - 37 111.500 -156.82112055 4.423496e-02 2.383462e-01 1.881759e-04 1.015080e-03 1010 12 - 38 112.000 -156.82112055 4.432660e-02 2.388229e-01 1.601912e-04 8.649718e-04 1015 12 - 39 112.500 -156.82112055 4.440450e-02 2.392279e-01 1.363885e-04 7.371735e-04 1020 12 - 40 113.000 -156.82112055 4.447072e-02 2.395721e-01 1.161388e-04 6.283445e-04 1025 12 - 41 113.500 -156.82112055 4.452704e-02 2.398646e-01 9.890843e-05 5.356500e-04 1030 12 - 42 114.000 -156.82112055 4.457493e-02 2.401133e-01 8.424462e-05 4.566827e-04 1035 12 - 43 114.500 -156.82112055 4.461566e-02 2.403247e-01 7.176295e-05 3.893980e-04 1040 12 - 44 115.000 -156.82112055 4.465031e-02 2.405045e-01 6.113703e-05 3.320584e-04 1045 12 - 45 115.500 -156.82112055 4.467979e-02 2.406573e-01 5.208959e-05 2.831867e-04 1050 12 - 46 116.000 -156.82112055 4.470488e-02 2.407874e-01 4.438510e-05 2.415268e-04 1055 12 - 47 116.500 -156.82112055 4.472622e-02 2.408980e-01 3.782334e-05 2.060101e-04 1060 12 - 48 117.000 -156.82112055 4.474438e-02 2.409921e-01 3.223416e-05 1.757273e-04 1065 12 - 49 117.500 -156.82112055 4.475984e-02 2.410721e-01 2.747285e-05 1.499045e-04 1070 12 - 50 118.000 -156.82112055 4.477300e-02 2.411402e-01 2.341636e-05 1.278827e-04 1075 12 - 51 118.500 -156.82112055 4.478421e-02 2.411982e-01 1.996000e-05 1.091008e-04 1080 12 - 52 119.000 -156.82112055 4.479374e-02 2.412476e-01 1.701471e-05 9.308090e-05 1085 12 - 53 119.500 -156.82112055 4.480186e-02 2.412895e-01 1.450471e-05 7.941588e-05 1090 12 - 54 120.000 -156.82112055 4.480878e-02 2.413253e-01 1.236549e-05 6.775881e-05 1095 12 - 55 120.500 -156.82112055 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1100 12 - 56 121.000 -156.82112055 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1105 12 - 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 - 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 - 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 - 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 - 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 - 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 - 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 - 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 - 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 - 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 - 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 - 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 - 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 - 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 - 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 - 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 - 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 - 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 - 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 - 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 - 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 - 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 - 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 - 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 - 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 -Operator:Rp2 - HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 -IMSRG point proton radius 2.091495 charge radius 2.249990 - Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] -En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 -Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 diff --git a/sample_script.jl b/sample_script.jl deleted file mode 100644 index 2510c0df..00000000 --- a/sample_script.jl +++ /dev/null @@ -1,20 +0,0 @@ -using NuclearToolkit - -function run() - ### generate NN potential - make_chiEFTint() - - ### HFMBPT & VS-IMSRG calculation - hw = 20; emax=4 - nuc = "O16"; core = "O16"; vspace="sd-shell" - sntf = "tbme_em500n3lo_srg2.0hw"*string(hw)*"emax"*string(emax)*".snt.bin" - hf_main([nuc],sntf,hw,emax;verbose=false,doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,Operators=["Rp2"]) - - ## shell model calculation - vs_sntf = "vsimsrg_"*vspace*"_core"*core*"ref"*nuc*"_"*nuc*"_hw"*string(hw)*"e"*string(emax)*"_Delta0.0.snt" - n_eigen=10;targetJ=[] - main_sm(vs_sntf,"Mg24",n_eigen,targetJ) - return nothing -end - -run() From 2a68d629f149a8d93a61dc9f22228258eea6f168 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:29:41 +0900 Subject: [PATCH 110/269] ci fixed --- .github/workflows/CI.yml | 30 +++++++++++------------------- 1 file changed, 11 insertions(+), 19 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 335dd4e8..3f31a1a6 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,6 +60,16 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + + - name: Cleanup + working-directory: ./doc + run: rm -rf log_sample_script.txt + - name: Run sample_script.jl + run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + - name: commit changed files + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt docs: name: Documentation @@ -80,24 +90,6 @@ jobs: using NuclearToolkit DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) doctest(NuclearToolkit)' - - - name: Cleanup - working-directory: ./doc - run: rm -rf log_sample_script.txt - - name: Run sample_script.jl - run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - - name: commit changed files - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + From 38cfd8dab139b3c27af1e13c0799ccbf9aeccc92 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:32:03 +0900 Subject: [PATCH 111/269] ci fixed --- .github/workflows/CI.yml | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3f31a1a6..fa899ba7 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,7 +60,14 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - + test2: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + name: deploy results of Sample script - name: Cleanup working-directory: ./doc run: rm -rf log_sample_script.txt From 48e4be19f10a5e8684b75b1aa3d30857232c587b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:32:27 +0900 Subject: [PATCH 112/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index fa899ba7..c58aee4f 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,7 +60,7 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - test2: + test: runs-on: ubuntu-latest strategy: fail-fast: false From cffeab329edb4bd51bb475c1f92bf6d8ab71541a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:33:20 +0900 Subject: [PATCH 113/269] ci fixed --- .github/workflows/CI.yml | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index c58aee4f..2f7eb6ad 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -68,9 +68,8 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: mpi} name: deploy results of Sample script - - name: Cleanup - working-directory: ./doc - run: rm -rf log_sample_script.txt + working-directory: ./doc + run: rm -rf log_sample_script.txt - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files From 1eb8a0e9912d8c3b3558bdaeea581ee9271c4936 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:34:27 +0900 Subject: [PATCH 114/269] ci fixed --- .github/workflows/CI.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 2f7eb6ad..0613b32d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -68,7 +68,8 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: mpi} name: deploy results of Sample script - working-directory: ./doc + steps: + working-directory: ./example run: rm -rf log_sample_script.txt - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt From 04cda682659834a5c8b491c9cd210fe4d1ae7895 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:35:32 +0900 Subject: [PATCH 115/269] ci fixed --- .github/workflows/CI.yml | 14 +++----------- 1 file changed, 3 insertions(+), 11 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 0613b32d..50263782 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,17 +60,9 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - test: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - name: deploy results of Sample script - steps: - working-directory: ./example - run: rm -rf log_sample_script.txt + + - working-directory: ./example + - run: rm -rf log_sample_script.txt - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files From 04ade47b6f54d38c1d03a7f8aef3cdf50d032348 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:36:16 +0900 Subject: [PATCH 116/269] ci fixed --- .github/workflows/CI.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 50263782..75926570 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -61,8 +61,7 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - - working-directory: ./example - - run: rm -rf log_sample_script.txt + - run: rm -rf example/log_sample_script.txt - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files From f529320f960b0d9379bbf2feed348ae520439584 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:52:28 +0900 Subject: [PATCH 117/269] ci fixed --- .github/workflows/draft-pdf.yml | 2 +- example/optional_parameters.jl | 14 ++++++++++++++ 2 files changed, 15 insertions(+), 1 deletion(-) create mode 100644 example/optional_parameters.jl diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml index 6c78a2cf..8c833634 100644 --- a/.github/workflows/draft-pdf.yml +++ b/.github/workflows/draft-pdf.yml @@ -1,7 +1,7 @@ on: push: paths: - - "docs/**" + - "paper/*" jobs: paper: diff --git a/example/optional_parameters.jl b/example/optional_parameters.jl new file mode 100644 index 00000000..74013ff0 --- /dev/null +++ b/example/optional_parameters.jl @@ -0,0 +1,14 @@ +###--- ChiralEFT --- +n_mesh = 50 +emax = 2 +calc_NN = true +calc_3N = false +hw = 20.0 +srg = false +tbme_fmt = "snt.bin" +chi_order = 3; pottype="em500n3lo" + +### --- IMSRG --- +smax = 500.0 +dsmax = 0.5 +denominatorDelta=0.0 From 6b597ca4d1d4893771109971970c8838efb8320e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:58:22 +0900 Subject: [PATCH 118/269] ci fixed --- example/optional_parameters.jl | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/example/optional_parameters.jl b/example/optional_parameters.jl index 74013ff0..67855198 100644 --- a/example/optional_parameters.jl +++ b/example/optional_parameters.jl @@ -1,14 +1,14 @@ ###--- ChiralEFT --- n_mesh = 50 -emax = 2 +emax = 4 +chi_order = 4 #0:LO 1:NLO 2:NNLO 3:N3LO calc_NN = true -calc_3N = false +calc_3N = false hw = 20.0 -srg = false +srg_lambda = 2.0 tbme_fmt = "snt.bin" -chi_order = 3; pottype="em500n3lo" ### --- IMSRG --- smax = 500.0 dsmax = 0.5 -denominatorDelta=0.0 +denominatorDelta=0.0 \ No newline at end of file From bc6aaa805ddff8f389ff57df975a2735502b025e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:48:06 +0900 Subject: [PATCH 119/269] ci fixed --- example/optional_parameters.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/example/optional_parameters.jl b/example/optional_parameters.jl index 67855198..8f057956 100644 --- a/example/optional_parameters.jl +++ b/example/optional_parameters.jl @@ -1,7 +1,7 @@ ###--- ChiralEFT --- n_mesh = 50 emax = 4 -chi_order = 4 #0:LO 1:NLO 2:NNLO 3:N3LO +chi_order = 3 calc_NN = true calc_3N = false hw = 20.0 From 96a0baa88c78faf99b8e2788dd07d4f390af6fa1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:49:32 +0900 Subject: [PATCH 120/269] ci fixed --- .gitignore | 3 +++ 1 file changed, 3 insertions(+) diff --git a/.gitignore b/.gitignore index 15aeed65..673ed379 100644 --- a/.gitignore +++ b/.gitignore @@ -2,6 +2,9 @@ *.jl.cov *.jl.*.cov +# Files to be updated with GitHubActions +example/log_sample_script.txt + # Files generated by invoking Julia with --track-allocation *.jl.mem From d342db7fe1133c041d088ba7f97beaf34113269f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:51:15 +0900 Subject: [PATCH 121/269] ci fixed --- .github/workflows/CI.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 75926570..4626a40a 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,7 +60,8 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - + name: Run sample_script.jl + steps: - run: rm -rf example/log_sample_script.txt - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt From b95d693b7a3f85d13a9e9d41c4e0924077a14486 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:54:35 +0900 Subject: [PATCH 122/269] ci fixed --- .github/workflows/CI.yml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4626a40a..c6d27a13 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -60,6 +60,13 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + build2: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} name: Run sample_script.jl steps: - run: rm -rf example/log_sample_script.txt From eb7c57baa14021fa7cbc5406122475eb75b982e9 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:55:05 +0900 Subject: [PATCH 123/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index c6d27a13..7b670de2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -61,7 +61,7 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: - runs-on: ubuntu-latest + runs-on: ubuntu-latest strategy: fail-fast: false matrix: From 5c1f776d6c9d1cb8173ba842618585bb7732ad3d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 15:56:57 +0900 Subject: [PATCH 124/269] ci fixed --- .github/workflows/CI.yml | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 7b670de2..2605dcd8 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -68,8 +68,14 @@ jobs: include: - {version: '1.7', os: ubuntu-latest, payload: mpi} name: Run sample_script.jl - steps: - - run: rm -rf example/log_sample_script.txt + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 - name: Run sample_script.jl run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files From da2e085aa9d4c87f23d22718ec347f8ccdb32b53 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:01:56 +0900 Subject: [PATCH 125/269] ci fixed --- .github/workflows/CI.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 2605dcd8..98745396 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,6 +77,8 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - name: Run sample_script.jl + run: git_hash=$(git rev-parse --short "$GITHUB_SHA") + run: echo $git_hash > ./example/log_sample_script.txt run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 From 1c4fa160f4f61589bbeb27567aa82d72ab514e04 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:02:18 +0900 Subject: [PATCH 126/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 98745396..15ae08e7 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -79,7 +79,7 @@ jobs: - name: Run sample_script.jl run: git_hash=$(git rev-parse --short "$GITHUB_SHA") run: echo $git_hash > ./example/log_sample_script.txt - run: julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 2aad315706367cfbe45f98f4a58bd51291a1d128 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:04:15 +0900 Subject: [PATCH 127/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 15ae08e7..9f6e4659 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -78,7 +78,7 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - name: Run sample_script.jl run: git_hash=$(git rev-parse --short "$GITHUB_SHA") - run: echo $git_hash > ./example/log_sample_script.txt + run: echo $git_hash > ./example/log_sample_script.txt run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 From d0716dafff0bee48cfdaac4f2fdb0f75ace4df15 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:05:39 +0900 Subject: [PATCH 128/269] ci fixed --- .github/workflows/CI.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 9f6e4659..b739d730 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,9 +77,10 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - name: Run sample_script.jl - run: git_hash=$(git rev-parse --short "$GITHUB_SHA") - run: echo $git_hash > ./example/log_sample_script.txt - run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + run: echo $git_hash > ./example/log_sample_script.txt + run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 29dfae29b0497afc4df466786c5cc731821d595e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:06:14 +0900 Subject: [PATCH 129/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index b739d730..01bec957 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,7 +77,7 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - name: Run sample_script.jl - - run: | + - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") run: echo $git_hash > ./example/log_sample_script.txt run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt From dc34f303739124575f370e87679624ea3995d0ce Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:06:45 +0900 Subject: [PATCH 130/269] ci fixed --- .github/workflows/CI.yml | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 01bec957..ab9be857 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -76,11 +76,10 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - name: Run sample_script.jl - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - run: echo $git_hash > ./example/log_sample_script.txt - run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + run: echo $git_hash > ./example/log_sample_script.txt + run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 026be46ceb669901c78fe51de9e31a86a375d0d8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:07:38 +0900 Subject: [PATCH 131/269] ci fixed --- .github/workflows/CI.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ab9be857..2542fc7b 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,9 +77,9 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - run: echo $git_hash > ./example/log_sample_script.txt - run: julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo $git_hash > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 273615457a3bc316d600fbe0b6e7d0a2bf4379ad Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:08:28 +0900 Subject: [PATCH 132/269] ci fixed --- .github/workflows/CI.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 2542fc7b..8612cbb8 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,9 +77,9 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo $git_hash > ./example/log_sample_script.txt - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo $git_hash > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From bf7fbf5c94c0848c6adf6f9bcd7d9900fff54656 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:09:09 +0900 Subject: [PATCH 133/269] ci fixed --- .github/workflows/CI.yml | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 8612cbb8..b521a4cc 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,9 +77,10 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo $git_hash > ./example/log_sample_script.txt - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo git_hash $git_hash + echo $git_hash > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From dec1f27ae88600af4aa758f8511a62493624549a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:18:03 +0900 Subject: [PATCH 134/269] ci fixed --- .github/workflows/CI.yml | 2 +- Project.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index b521a4cc..a9fd9356 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -79,7 +79,7 @@ jobs: - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") echo git_hash $git_hash - echo $git_hash > ./example/log_sample_script.txt + echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 diff --git a/Project.toml b/Project.toml index fc5e42a5..34314527 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.3" +version = "0.2.4" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From c3b1d674d8aac1907fa5bf90d313fb473d7df49c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:33:05 +0900 Subject: [PATCH 135/269] docs modified --- docs/src/index.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/src/index.md b/docs/src/index.md index 8b389597..8feb9638 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -21,7 +21,7 @@ You can try the package by 1. or 2.: - calculating NN potential from Chiral EFT - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - shell-model calculations with the effective interaction derived by VS-IMSRG - The corresponding results with the latest release can be found in [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/main/sample_results.dat) + An expected results using the latest dev branch can be found [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/develop/example/log_sample_script.txt). 2. Try sample codes in [HowToUse](howtouse) page. From ed219a7adcb3fd8898f72d62d7570e109f022539 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:35:02 +0900 Subject: [PATCH 136/269] CIfixed --- .github/workflows/CI.yml | 1 - .github/workflows/CI_main.yml | 89 +++++++++++++++++++++++++++++++++++ 2 files changed, 89 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/CI_main.yml diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a9fd9356..ea33455f 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,7 +2,6 @@ name: CI on: push: branches: - - main - develop tags: '*' exclude: "log_sample_script.txt" diff --git a/.github/workflows/CI_main.yml b/.github/workflows/CI_main.yml new file mode 100644 index 00000000..1ca9e5fd --- /dev/null +++ b/.github/workflows/CI_main.yml @@ -0,0 +1,89 @@ +name: CI +on: + push: + branches: + - main + tags: '*' + pull_request: +concurrency: + # Skip intermediate builds: always. + # Cancel intermediate builds: only if it is a pull request build. + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} +jobs: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: '1.7', os: windows-2019, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 + env: + JULIA_NUM_THREADS: 4 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - name: Setup MPI + uses: mpi4py/setup-mpi@v1 + with: + mpi: ${{ matrix.mpi }} + - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + build2: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + + docs: + name: Documentation + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1.7' + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' + + + From a8b9b5c5e509a6133da34618475d4ffb5df2f6dd Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 16:46:12 +0900 Subject: [PATCH 137/269] ci fixed --- .github/workflows/CI_main.yml | 89 ----------------------------------- 1 file changed, 89 deletions(-) delete mode 100644 .github/workflows/CI_main.yml diff --git a/.github/workflows/CI_main.yml b/.github/workflows/CI_main.yml deleted file mode 100644 index 1ca9e5fd..00000000 --- a/.github/workflows/CI_main.yml +++ /dev/null @@ -1,89 +0,0 @@ -name: CI -on: - push: - branches: - - main - tags: '*' - pull_request: -concurrency: - # Skip intermediate builds: always. - # Cancel intermediate builds: only if it is a pull request build. - group: ${{ github.workflow }}-${{ github.ref }} - cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} -jobs: - test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-2019, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 - env: - JULIA_NUM_THREADS: 4 - if: ${{ matrix.payload == 'serial' }} - continue-on-error: ${{ matrix.version == 'nightly' }} - build: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - mpi: [ 'openmpi' ] - name: mpi test - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - name: Setup MPI - uses: mpi4py/setup-mpi@v1 - with: - mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - - docs: - name: Documentation - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: '1.7' - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-docdeploy@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - - run: | - julia --project=docs -e ' - using Documenter: DocMeta, doctest - using NuclearToolkit - DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - doctest(NuclearToolkit)' - - - From d58d63bb5e3dd99824a1c7e05550ff344a7f3c4a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:17:43 +0900 Subject: [PATCH 138/269] ci fixed --- .github/workflows/CI.yml | 21 +++++++++++---------- 1 file changed, 11 insertions(+), 10 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ea33455f..e0a9062c 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,6 +2,7 @@ name: CI on: push: branches: + - main - develop tags: '*' exclude: "log_sample_script.txt" @@ -75,16 +76,16 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - echo git_hash:[$git_hash] > ./example/log_sample_script.txt - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - - name: commit changed files - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt - + if: ${{ branches == 'develop' }} + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo git_hash $git_hash + echo git_hash:[$git_hash] > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - name: commit changed files + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt docs: name: Documentation runs-on: ubuntu-latest From 45e8321aa2d73dd3d73bd64987e6a0b65d9cd90d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:19:58 +0900 Subject: [PATCH 139/269] ci fixed --- .github/workflows/CI.yml | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e0a9062c..4d64df48 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,15 +77,15 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 if: ${{ branches == 'develop' }} - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - echo git_hash:[$git_hash] > ./example/log_sample_script.txt - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - - name: commit changed files - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo git_hash $git_hash + echo git_hash:[$git_hash] > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - name: commit changed files + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt docs: name: Documentation runs-on: ubuntu-latest From e6aa03d2f91a5026d05afd926b92ca824fede9af Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:21:38 +0900 Subject: [PATCH 140/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4d64df48..15493cb5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -76,12 +76,12 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - if: ${{ branches == 'develop' }} - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - if: ${{ branches == 'develop' }} - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 861c7af91a31cb6f859721bcaa5030278a641ebc Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:22:41 +0900 Subject: [PATCH 141/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 15493cb5..5f545478 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -61,6 +61,7 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: + if: ${{ branches == 'develop' }} runs-on: ubuntu-latest strategy: fail-fast: false @@ -81,7 +82,6 @@ jobs: echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - - if: ${{ branches == 'develop' }} - name: commit changed files uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From d1ff4dc871d8ecdaecfc3330b8fc041472b77b04 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:23:39 +0900 Subject: [PATCH 142/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 5f545478..c1a5c4ef 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -82,7 +82,7 @@ jobs: echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - - name: commit changed files + - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: commit_message: Update log_sample_script.txt From 9aa4fb678d4cfda0d0622f1ddc024d6113110a79 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:28:02 +0900 Subject: [PATCH 143/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index c1a5c4ef..a7a8c84c 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -61,7 +61,7 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: - if: ${{ branches == 'develop' }} + if: contains(github.head_ref, 'develop' runs-on: ubuntu-latest strategy: fail-fast: false From 65ea505179fa889efe96a8088a67c8ded73fa4af Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:28:42 +0900 Subject: [PATCH 144/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a7a8c84c..1627c88c 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -61,7 +61,7 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: - if: contains(github.head_ref, 'develop' + if: contains(github.head_ref, 'develop') runs-on: ubuntu-latest strategy: fail-fast: false From f382854d3b1910ad370f1b15d2c0ace8c3265691 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:44:29 +0900 Subject: [PATCH 145/269] ci fixed --- .github/workflows/CI.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 1627c88c..69e7c318 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -6,8 +6,8 @@ on: - develop tags: '*' exclude: "log_sample_script.txt" - pull_request: + concurrency: # Skip intermediate builds: always. # Cancel intermediate builds: only if it is a pull request build. @@ -70,6 +70,7 @@ jobs: - {version: '1.7', os: ubuntu-latest, payload: mpi} name: Run sample_script.jl steps: + - run: git branch - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: From 1eb02bd434ccfccfd68d1d6b79a8941d7c474f1e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:45:39 +0900 Subject: [PATCH 146/269] ci fixed --- .github/workflows/CI.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 69e7c318..faa162ad 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -70,8 +70,6 @@ jobs: - {version: '1.7', os: ubuntu-latest, payload: mpi} name: Run sample_script.jl steps: - - run: git branch - - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: version: ${{ matrix.version }} From 2077bb578eef449ee2bcb31be731b9b205d7f84a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:48:58 +0900 Subject: [PATCH 147/269] ci fixed --- .github/workflows/CI.yml | 1 - .github/workflows/CI_pullrequest.yml | 82 ++++++++++++++++++++++++++++ 2 files changed, 82 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/CI_pullrequest.yml diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index faa162ad..bfd5cfa5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -6,7 +6,6 @@ on: - develop tags: '*' exclude: "log_sample_script.txt" - pull_request: concurrency: # Skip intermediate builds: always. diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml new file mode 100644 index 00000000..c3ea0253 --- /dev/null +++ b/.github/workflows/CI_pullrequest.yml @@ -0,0 +1,82 @@ +name: CI +on: + pull_request: + branches: + - main + - develop + tags: '*' + +concurrency: + # Skip intermediate builds: always. + # Cancel intermediate builds: only if it is a pull request build. + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} +jobs: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: '1.7', os: windows-2019, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 + env: + JULIA_NUM_THREADS: 4 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - name: Setup MPI + uses: mpi4py/setup-mpi@v1 + with: + mpi: ${{ matrix.mpi }} + - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + docs: + name: Documentation + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1.7' + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' + + + From 28847940a7e51fface73f68a82fdf2ed4172c037 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:55:59 +0900 Subject: [PATCH 148/269] ci fixed --- .github/workflows/CI.yml | 3 +-- .github/workflows/CI_pullrequest.yml | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index bfd5cfa5..8e99ff10 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -59,8 +59,7 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: - if: contains(github.head_ref, 'develop') + build2: runs-on: ubuntu-latest strategy: fail-fast: false diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index c3ea0253..7ddddfcf 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -1,4 +1,4 @@ -name: CI +name: CI_PR on: pull_request: branches: From 99c29902eef8dd590cd24fe5e4919f46085c1737 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 17:57:54 +0900 Subject: [PATCH 149/269] ci fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 8e99ff10..7cbf18e4 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -65,7 +65,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} + - {version: '1.7', os: ubuntu-latest} name: Run sample_script.jl steps: - uses: julia-actions/setup-julia@v1 From 03da7851ddce43daeffbdeec3f2e6ab9ad24b8da Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 18:02:19 +0900 Subject: [PATCH 150/269] ci fixed --- .github/workflows/CI.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 7cbf18e4..56ff72bd 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -68,6 +68,7 @@ jobs: - {version: '1.7', os: ubuntu-latest} name: Run sample_script.jl steps: + - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: version: ${{ matrix.version }} From 57809cf075e22a0457757ad212b9adaa7d311439 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 09:07:16 +0000 Subject: [PATCH 151/269] Update log_sample_script.txt --- Manifest.toml | 373 ++++++++++++++++++++++++++++++++++ example/log_sample_script.txt | 287 ++++++++++++++++++++++++++ 2 files changed, 660 insertions(+) create mode 100644 Manifest.toml diff --git 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"3f19e933-33d8-53b3-aaab-bd5110c3b7a0" diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 8b137891..dd7bbaae 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1 +1,288 @@ +git_hash:[03da785] +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1426) < 2.51 MB HOB (5179) < 0.31 MB +target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) +EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 +EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 +E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 +parameters in optional_parameters.jl will be used. + step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 7.576852e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 3.788426e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 + 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 + 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 + 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 + 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 + 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 + 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 + 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 + 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 + 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 + 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 + 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 + 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 + 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 + 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 + 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 + 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 + 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 + 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 + 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 + 22 11.000 -156.81704417 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 143 3 + 23 11.500 -156.81747008 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 149 3 + 24 12.000 -156.81785044 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 155 3 + 25 12.500 -156.81819068 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 161 3 + 26 13.000 -156.81849537 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 167 3 + 27 13.500 -156.81876844 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 173 3 + 28 14.000 -156.81901331 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 179 3 + 29 14.500 -156.81923299 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 185 3 + 30 15.000 -156.81943013 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 191 3 + 31 15.500 -156.81960708 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 197 3 + 32 16.000 -156.81976593 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 203 3 + 33 16.500 -156.81990857 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 209 3 + 34 17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 + 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 + 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 + 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 + 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 + 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 + 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 + 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 + 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 + 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 + 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 + 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 4 + 46 23.000 -156.82082502 5.405952e-03 1.775529e-02 5.546002e-04 1.832017e-03 258 4 + 47 23.500 -156.82085544 5.683211e-03 1.867127e-02 5.252279e-04 1.735286e-03 262 4 + 48 24.000 -156.82088272 5.945786e-03 1.953889e-02 4.974198e-04 1.643648e-03 266 4 + 49 24.500 -156.82090721 6.194459e-03 2.036069e-02 4.710897e-04 1.556836e-03 270 4 + 50 25.000 -156.82092917 6.429969e-03 2.113909e-02 4.461570e-04 1.474599e-03 274 4 + 51 25.500 -156.82094887 6.653014e-03 2.187636e-02 4.225460e-04 1.396697e-03 278 4 + 52 26.000 -156.82096655 6.864257e-03 2.257469e-02 4.001858e-04 1.322902e-03 282 4 + 53 26.500 -156.82098240 7.064321e-03 2.323613e-02 3.790095e-04 1.253000e-03 286 4 + 54 27.000 -156.82099663 7.253799e-03 2.386261e-02 3.589540e-04 1.186785e-03 290 4 + 55 27.500 -156.82100939 7.433251e-03 2.445599e-02 3.399597e-04 1.124063e-03 294 4 + 56 28.000 -156.82102083 7.603207e-03 2.501800e-02 3.219703e-04 1.064652e-03 298 4 + 57 28.500 -156.82103110 7.764171e-03 2.555032e-02 3.049325e-04 1.008377e-03 302 4 + 58 29.000 -156.82104031 7.916617e-03 2.605449e-02 2.887961e-04 9.550725e-04 306 4 + 59 29.500 -156.82104858 8.060996e-03 2.653201e-02 2.735132e-04 9.045825e-04 310 4 + 60 30.000 -156.82105599 8.197735e-03 2.698429e-02 2.590387e-04 8.567587e-04 314 4 + 61 30.500 -156.82106264 8.327237e-03 2.741266e-02 2.453300e-04 8.114606e-04 318 4 + 62 31.000 -156.82106860 8.449887e-03 2.781838e-02 2.323465e-04 7.685551e-04 322 4 + 63 31.500 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37.500 -156.82110791 9.562271e-03 3.149910e-02 1.145833e-04 3.792090e-04 374 4 + 76 38.000 -156.82110921 9.619556e-03 3.168870e-02 1.085185e-04 3.591479e-04 378 4 + 77 38.500 -156.82111038 9.673810e-03 3.186827e-02 1.027748e-04 3.401476e-04 382 4 + 78 39.000 -156.82111143 9.725191e-03 3.203834e-02 9.733497e-05 3.221521e-04 386 4 + 79 39.500 -156.82111237 9.773854e-03 3.219942e-02 9.218311e-05 3.051083e-04 390 4 + 80 40.000 -156.82111321 9.819941e-03 3.235197e-02 8.730393e-05 2.889658e-04 394 4 + 81 40.500 -156.82111397 9.863588e-03 3.249645e-02 8.268301e-05 2.736771e-04 398 4 + 82 41.000 -156.82111465 9.904925e-03 3.263328e-02 7.830666e-05 2.591970e-04 402 4 + 83 41.500 -156.82111526 9.944074e-03 3.276288e-02 7.416195e-05 2.454828e-04 406 4 + 84 42.000 -156.82111580 9.981152e-03 3.288562e-02 7.023663e-05 2.324940e-04 410 4 + 85 42.500 -156.82111629 1.001627e-02 3.300186e-02 6.651906e-05 2.201923e-04 414 4 + 86 43.000 -156.82111673 1.004952e-02 3.311196e-02 6.299827e-05 2.085413e-04 418 4 + 87 43.500 -156.82111712 1.008102e-02 3.321622e-02 5.966383e-05 1.975066e-04 422 4 + 88 44.000 -156.82111748 1.011085e-02 3.331498e-02 5.650589e-05 1.870556e-04 426 4 + 89 44.500 -156.82111779 1.013910e-02 3.340850e-02 5.351509e-05 1.771576e-04 430 4 + 90 45.000 -156.82111808 1.016585e-02 3.349708e-02 5.068260e-05 1.677831e-04 434 4 + 91 45.500 -156.82111833 1.019119e-02 3.358097e-02 4.800003e-05 1.589047e-04 438 4 + 92 46.000 -156.82111856 1.021519e-02 3.366042e-02 4.545945e-05 1.504959e-04 442 4 + 93 46.500 -156.82111877 1.023792e-02 3.373567e-02 4.305334e-05 1.425321e-04 446 4 + 94 47.000 -156.82111895 1.025944e-02 3.380693e-02 4.077458e-05 1.349895e-04 450 4 + 95 47.500 -156.82111912 1.027983e-02 3.387443e-02 3.861644e-05 1.278461e-04 454 4 + 96 48.000 -156.82111926 1.029913e-02 3.393835e-02 3.657253e-05 1.210806e-04 458 4 + 97 48.500 -156.82111940 1.031742e-02 3.399889e-02 3.463680e-05 1.146731e-04 462 4 + 98 49.000 -156.82111952 1.033473e-02 3.405622e-02 3.280352e-05 1.086046e-04 466 4 + 99 49.500 -156.82111962 1.035113e-02 3.411052e-02 3.106729e-05 1.028572e-04 470 4 + 100 50.000 -156.82111972 1.036667e-02 3.416195e-02 2.942295e-05 9.741394e-05 474 4 + 101 50.500 -156.82111980 1.038138e-02 3.421066e-02 2.786564e-05 9.225870e-05 478 4 + 102 51.000 -156.82111988 1.039531e-02 3.425679e-02 2.639076e-05 8.737624e-05 482 4 + 103 51.500 -156.82111995 1.040850e-02 3.430047e-02 2.499394e-05 8.275215e-05 486 4 + 104 52.000 -156.82112001 1.042100e-02 3.434185e-02 2.367106e-05 7.837274e-05 490 4 + 105 52.500 -156.82112007 1.043283e-02 3.438103e-02 2.241819e-05 7.422508e-05 494 4 + 106 53.000 -156.82112012 1.044404e-02 3.441815e-02 2.123164e-05 7.029690e-05 498 4 + 107 53.500 -156.82112016 1.045465e-02 3.445329e-02 2.010789e-05 6.657659e-05 502 4 + 108 54.000 -156.82112020 1.046471e-02 3.448658e-02 1.904361e-05 6.305315e-05 506 4 + 109 54.500 -156.82112024 1.047423e-02 3.451811e-02 1.803567e-05 5.971617e-05 510 4 + 110 55.000 -156.82112027 1.048324e-02 3.454796e-02 1.708108e-05 5.655578e-05 514 4 + 111 55.500 -156.82112030 1.049178e-02 3.457624e-02 1.617701e-05 5.356264e-05 518 4 + 112 56.000 -156.82112033 1.049987e-02 3.460302e-02 1.532080e-05 5.072789e-05 522 4 + 113 56.500 -156.82112035 1.050753e-02 3.462839e-02 1.450990e-05 4.804317e-05 526 4 + 114 57.000 -156.82112037 1.051479e-02 3.465241e-02 1.374192e-05 4.550052e-05 530 4 + 115 57.500 -156.82112039 1.052166e-02 3.467516e-02 1.301459e-05 4.309243e-05 534 4 + 116 58.000 -156.82112041 1.052816e-02 3.469670e-02 1.232576e-05 4.081178e-05 538 4 + 117 58.500 -156.82112042 1.053433e-02 3.471711e-02 1.167338e-05 3.865182e-05 542 4 + 118 59.000 -156.82112043 1.054016e-02 3.473643e-02 1.105553e-05 3.660618e-05 546 4 + 119 59.500 -156.82112045 1.054569e-02 3.475474e-02 1.047039e-05 3.466879e-05 550 4 + 120 60.000 -156.82112046 1.055092e-02 3.477207e-02 9.916213e-06 3.283394e-05 554 4 + 121 60.500 -156.82112047 1.055588e-02 3.478849e-02 9.391370e-06 3.109620e-05 558 4 + 122 61.000 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5.954516e-07 3.313011e-06 1190 12 + 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 + 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 + 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 + 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 + 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 + 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 + 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 + 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 +Operator:Rp2 + HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 +IMSRG point proton radius 2.091495 charge radius 2.249990 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From 4f930ebd0bc9cc7d8b6db60bfcc953e8240d5f7f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 18:27:41 +0900 Subject: [PATCH 152/269] docs are updated for new CI with example/sample_script.jl --- README.md | 6 +++--- docs/src/index.md | 4 ++-- optional_parameters.jl | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index cf25b0b5..20e4f66f 100644 --- a/README.md +++ b/README.md @@ -27,12 +27,12 @@ When working on a working node (w/o permissions to access ```~/```), overwrite t ## How to START -Execute `sample_script.jl` like +Execute `example/sample_script.jl` like ``` -julia -t 10 sample_script.jl +julia -t 10 example/sample_script.jl ``` -This sample script performs +This sample script performs: - generating NN potential with hw=20, emax=4 - HFMBPT(3) and IMSRG/VS-IMSRG calculation using the NN potential - shell-model calculation using the effective interaction derived by VS-IMSRG diff --git a/docs/src/index.md b/docs/src/index.md index 8feb9638..a73b221c 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -13,9 +13,9 @@ julia>]add NuclearToolkit You can try the package by 1. or 2.: -1. clone the repository and run `test/sample_script.jl` in the repository like +1. clone the repository and run `example/sample_script.jl` in the repository like ``` - $ julia -t 8 sample_script.jl + $ julia -t 8 example/sample_script.jl ``` This performs: - calculating NN potential from Chiral EFT diff --git a/optional_parameters.jl b/optional_parameters.jl index ae65976b..35cbdc67 100644 --- a/optional_parameters.jl +++ b/optional_parameters.jl @@ -1,7 +1,7 @@ ###--- ChiralEFT --- n_mesh = 50 emax = 4 -chi_order = 4 #0:LO 1:NLO 2:NNLO 3:N3LO +chi_order = 3 calc_NN = true calc_3N = false hw = 20.0 From 2a58387588863b2eba41ff8b136151a92156b97d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 18:29:30 +0900 Subject: [PATCH 153/269] ci fixed --- .github/workflows/CI.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 56ff72bd..ad9986d3 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,7 +2,6 @@ name: CI on: push: branches: - - main - develop tags: '*' exclude: "log_sample_script.txt" From 4025ad9393a8041d3553c1f364d63b8e428052e7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 18:40:25 +0900 Subject: [PATCH 154/269] docs fixed for new CI using example/sample_script.jl --- docs/src/index.md | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index a73b221c..c5298407 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -13,18 +13,19 @@ julia>]add NuclearToolkit You can try the package by 1. or 2.: -1. clone the repository and run `example/sample_script.jl` in the repository like - ``` - $ julia -t 8 example/sample_script.jl - ``` +1. clone the repository and run `example/sample_script.jl` in the repository like + + `$ julia -t 8 example/sample_script.jl` + This performs: - - calculating NN potential from Chiral EFT + - calculation of NN potential from Chiral EFT - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - shell-model calculations with the effective interaction derived by VS-IMSRG An expected results using the latest dev branch can be found [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/develop/example/log_sample_script.txt). 2. Try sample codes in [HowToUse](howtouse) page. + Please make sure to use the latest version of the package. Update can be done with ```julia julia>]up NuclearToolkit From 2a1f28051e6a4d3531db8dd93fcc9250934b7267 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 19:13:59 +0900 Subject: [PATCH 155/269] docs modified --- docs/src/index.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/src/index.md b/docs/src/index.md index c5298407..150c53eb 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -11,9 +11,9 @@ Second, add the package in Pkg mode julia>]add NuclearToolkit ``` -You can try the package by 1. or 2.: +You can try the package in the following ways: -1. clone the repository and run `example/sample_script.jl` in the repository like +* clone the repository and run `example/sample_script.jl` in the repository like `$ julia -t 8 example/sample_script.jl` @@ -22,7 +22,7 @@ You can try the package by 1. or 2.: - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - shell-model calculations with the effective interaction derived by VS-IMSRG An expected results using the latest dev branch can be found [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/develop/example/log_sample_script.txt). -2. Try sample codes in [HowToUse](howtouse) page. +* Try sample codes in [HowToUse](howtouse) page. From ab8e4de06b96c00c643a1ef36ef48e1a64f2937b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 19:57:49 +0900 Subject: [PATCH 156/269] fixed --- .github/workflows/CI_pullrequest.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 7ddddfcf..3f3407ab 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -58,6 +58,11 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + build2: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - run: git checkout develop example/log_sample_script.txt . docs: name: Documentation runs-on: ubuntu-latest From cf17d4062f11ac052acf22fa09a04b5631c270b6 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 20:16:24 +0900 Subject: [PATCH 157/269] fixed --- .github/workflows/CI_pullrequest.yml | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 3f3407ab..b7ae7c1d 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -60,9 +60,16 @@ jobs: - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {os: ubuntu-latest} + name: Run sample_script.jl steps: - uses: actions/checkout@v2 - - run: git checkout develop example/log_sample_script.txt . + with: + fetch-depth: 0 docs: name: Documentation runs-on: ubuntu-latest From 3d52450e58e9d47c983f40067b11d76974746563 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 20:28:10 +0900 Subject: [PATCH 158/269] fixed --- .github/workflows/CI_pullrequest.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index b7ae7c1d..5672c6f7 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -67,9 +67,10 @@ jobs: - {os: ubuntu-latest} name: Run sample_script.jl steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v2 with: fetch-depth: 0 + - run: git checkout develop example/log_sample_script.txt . docs: name: Documentation runs-on: ubuntu-latest From d7347c4b88936eae82e9897e516ead578554bf8c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 20:30:18 +0900 Subject: [PATCH 159/269] gitignore fixed --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 673ed379..29a2ad51 100644 --- a/.gitignore +++ b/.gitignore @@ -3,7 +3,7 @@ *.jl.*.cov # Files to be updated with GitHubActions -example/log_sample_script.txt +#example/log_sample_script.txt # Files generated by invoking Julia with --track-allocation *.jl.mem From 567aff7462e4524cd82750736f852942dfcbef90 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 20:39:35 +0900 Subject: [PATCH 160/269] gitignore fixed --- .github/workflows/CI_pullrequest.yml | 26 +++++++++++++++++++++----- 1 file changed, 21 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 5672c6f7..3aa7ca88 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -5,7 +5,7 @@ on: - main - develop tags: '*' - + exclude: "log_sample_script.txt" concurrency: # Skip intermediate builds: always. # Cancel intermediate builds: only if it is a pull request build. @@ -58,19 +58,35 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + + build2: runs-on: ubuntu-latest strategy: fail-fast: false matrix: include: - - {os: ubuntu-latest} + - {version: '1.7', os: ubuntu-latest} name: Run sample_script.jl steps: - - uses: actions/checkout@v2 - with: + - uses: actions/checkout@v2 + with: fetch-depth: 0 - - run: git checkout develop example/log_sample_script.txt . + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + echo git_hash $git_hash + echo git_hash:[$git_hash] > ./example/log_sample_script.txt + julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + - name: commit changed logfile + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt docs: name: Documentation runs-on: ubuntu-latest From aeeadb25d1871960a5e298bf63178d7080f5168a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 20:50:51 +0900 Subject: [PATCH 161/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 3aa7ca88..823680e3 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -83,6 +83,7 @@ jobs: echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + git add examples/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 06432a0fcfb87ff1baa67b2b75180715ac04f9b8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 21:02:54 +0900 Subject: [PATCH 162/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 823680e3..808cf497 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -81,6 +81,7 @@ jobs: - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") echo git_hash $git_hash + ls * echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt git add examples/log_sample_script.txt From 2fc2ad7c7a8de52f4412493d13ec969bc93da98b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 21:05:53 +0900 Subject: [PATCH 163/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 808cf497..75f3a063 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -80,10 +80,11 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - ls * + echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + echo git branch below + git branch git add examples/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 From 4edfa88774f55bdd5d3f39938ff7801aed6940f0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 21:12:06 +0900 Subject: [PATCH 164/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 75f3a063..244a2d63 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -83,7 +83,7 @@ jobs: echo git_hash $git_hash echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - echo git branch below + echo running on branch ${GITHUB_REF##*/} git branch git add examples/log_sample_script.txt - name: commit changed logfile From aeece44e0b166955877b40907af2ce6d15373133 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 21:24:25 +0900 Subject: [PATCH 165/269] workflow fixed --- .github/workflows/CI.yml | 1 + .github/workflows/CI_pullrequest.yml | 5 ++--- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ad9986d3..56ff72bd 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,6 +2,7 @@ name: CI on: push: branches: + - main - develop tags: '*' exclude: "log_sample_script.txt" diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 244a2d63..0d49a1d4 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -80,11 +80,10 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash + echo git_hash $git_hash + echo running on branch ${GITHUB_REF##*/} echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - echo running on branch ${GITHUB_REF##*/} - git branch git add examples/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 From d945006731dd40ed8f9594f6bc5b3fe85cf745e9 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 21:31:11 +0900 Subject: [PATCH 166/269] workflow fixed --- .github/workflows/CI.yml | 1 - .github/workflows/CI_pullrequest.yml | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 56ff72bd..ad9986d3 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,7 +2,6 @@ name: CI on: push: branches: - - main - develop tags: '*' exclude: "log_sample_script.txt" diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 0d49a1d4..7211461e 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -84,7 +84,7 @@ jobs: echo running on branch ${GITHUB_REF##*/} echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - git add examples/log_sample_script.txt + git add example/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 6ba0e39e7ab192d56d9e0da59fd7ef41f7bb53e0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 22:16:25 +0900 Subject: [PATCH 167/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 7211461e..9b643021 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -59,7 +59,6 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: runs-on: ubuntu-latest strategy: @@ -85,10 +84,10 @@ jobs: echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt git add example/log_sample_script.txt - - name: commit changed logfile - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt + # - name: commit changed logfile + # uses: stefanzweifel/git-auto-commit-action@v4.2.0 + # with: + # commit_message: Update log_sample_script.txt docs: name: Documentation runs-on: ubuntu-latest From 51c4609c8a9df5e36dcb573ff05887b8098848ef Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Thu, 10 Nov 2022 22:19:05 +0900 Subject: [PATCH 168/269] Update .gitignore --- .gitignore | 3 --- 1 file changed, 3 deletions(-) diff --git a/.gitignore b/.gitignore index 673ed379..15aeed65 100644 --- a/.gitignore +++ b/.gitignore @@ -2,9 +2,6 @@ *.jl.cov *.jl.*.cov -# Files to be updated with GitHubActions -example/log_sample_script.txt - # Files generated by invoking Julia with --track-allocation *.jl.mem From 384101eb0c02daf2722d629fd20de8ebdb07fd11 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:23:51 +0000 Subject: [PATCH 169/269] Update log_sample_script.txt --- example/log_sample_script.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index dd7bbaae..860a5f47 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,5 +1,5 @@ -git_hash:[03da785] -@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1426) < 2.51 MB HOB (5179) < 0.31 MB +git_hash:[51c4609] +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1419) < 2.51 MB HOB (5179) < 0.31 MB target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 From 66f6af8366cec4da5747627db0231dadb9014c25 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 22:26:56 +0900 Subject: [PATCH 170/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 9b643021..5f9408b2 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -84,6 +84,7 @@ jobs: echo git_hash:[$git_hash] > ./example/log_sample_script.txt julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt git add example/log_sample_script.txt + # - name: commit changed logfile # uses: stefanzweifel/git-auto-commit-action@v4.2.0 # with: From 141e1b2714670df8f4dcbb88c588e80d708e68dd Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 22:33:15 +0900 Subject: [PATCH 171/269] workflow fixed --- .github/workflows/CI_pullrequest.yml | 52 ++++++++++++++-------------- .gitignore | 3 -- 2 files changed, 26 insertions(+), 29 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 5f9408b2..fa43a550 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -59,32 +59,32 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest} - name: Run sample_script.jl - steps: - - uses: actions/checkout@v2 - with: - fetch-depth: 0 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - echo running on branch ${GITHUB_REF##*/} - echo git_hash:[$git_hash] > ./example/log_sample_script.txt - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - git add example/log_sample_script.txt - + # build2: + # runs-on: ubuntu-latest + # strategy: + # fail-fast: false + # matrix: + # include: + # - {version: '1.7', os: ubuntu-latest} + # name: Run sample_script.jl + # steps: + # - uses: actions/checkout@v2 + # with: + # fetch-depth: 0 + # - uses: julia-actions/setup-julia@v1 + # with: + # version: ${{ matrix.version }} + # arch: x64 + # - uses: julia-actions/cache@v1 + # - uses: julia-actions/julia-buildpkg@v1 + # - run: | + # git_hash=$(git rev-parse --short "$GITHUB_SHA") + # echo git_hash $git_hash + # echo running on branch ${GITHUB_REF##*/} + # echo git_hash:[$git_hash] > ./example/log_sample_script.txt + # julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + # git add example/log_sample_script.txt + # - name: commit changed logfile # uses: stefanzweifel/git-auto-commit-action@v4.2.0 # with: diff --git a/.gitignore b/.gitignore index 29a2ad51..15aeed65 100644 --- a/.gitignore +++ b/.gitignore @@ -2,9 +2,6 @@ *.jl.cov *.jl.*.cov -# Files to be updated with GitHubActions -#example/log_sample_script.txt - # Files generated by invoking Julia with --track-allocation *.jl.mem From 60076d607a10a5ef1ce40e6b86c5d8af1b82d638 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:38:53 +0000 Subject: [PATCH 172/269] Update log_sample_script.txt --- Manifest.toml | 373 ++++++++++++++++++++++++++++++++++ example/log_sample_script.txt | 287 ++++++++++++++++++++++++++ 2 files changed, 660 insertions(+) create mode 100644 Manifest.toml diff --git a/Manifest.toml b/Manifest.toml new file mode 100644 index 00000000..9ce86234 --- /dev/null +++ b/Manifest.toml @@ -0,0 +1,373 @@ +# This file is machine-generated - editing it directly is not advised + +julia_version = "1.7.3" +manifest_format = "2.0" + +[[deps.ArgTools]] +uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" + +[[deps.Artifacts]] 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868 11 + 9 97.500 -156.82112055 3.169891e-02 1.677967e-01 2.182843e-02 1.179198e-01 873 11 + 10 98.000 -156.82112055 4.259421e-02 2.259722e-01 1.759313e-02 9.577239e-02 878 11 + 11 98.500 -156.82112055 5.136303e-02 2.728047e-01 1.439169e-02 7.863840e-02 883 11 + 12 99.000 -156.82112055 7.195846e-03 3.931920e-02 1.189991e-02 6.506699e-02 887 12 + 13 99.500 -156.82112055 1.314460e-02 7.181908e-02 9.914422e-03 5.413659e-02 891 12 + 14 100.000 -156.82112055 1.809915e-02 9.881703e-02 8.303855e-03 4.522856e-02 895 12 + 15 100.500 -156.82112055 2.224708e-02 1.213313e-01 6.980349e-03 3.790600e-02 900 12 + 16 101.000 -156.82112055 2.573216e-02 1.401637e-01 5.882715e-03 3.184809e-02 905 12 + 17 101.500 -156.82112055 2.866758e-02 1.559548e-01 4.966578e-03 2.681195e-02 910 12 + 18 102.000 -156.82112055 3.114431e-02 1.692216e-01 4.198543e-03 2.260932e-02 915 12 + 19 102.500 -156.82112055 3.323662e-02 1.803857e-01 3.552696e-03 1.909163e-02 920 12 + 20 103.000 -156.82112055 3.500574e-02 1.897928e-01 3.008433e-03 1.614001e-02 925 12 + 21 103.500 -156.82112055 3.650263e-02 1.977283e-01 2.549069e-03 1.365835e-02 930 12 + 22 104.000 -156.82112055 3.776984e-02 2.044287e-01 2.160925e-03 1.156828e-02 935 12 + 23 104.500 -156.82112055 3.884307e-02 2.100906e-01 1.832674e-03 9.805459e-03 940 12 + 24 105.000 -156.82112055 3.975235e-02 2.148784e-01 1.554884e-03 8.316818e-03 945 12 + 25 105.500 -156.82112055 4.052298e-02 2.189293e-01 1.319662e-03 7.058360e-03 950 12 + 26 106.000 -156.82112055 4.117629e-02 2.223586e-01 1.120388e-03 5.993494e-03 955 12 + 27 106.500 -156.82112055 4.173029e-02 2.252629e-01 9.514930e-04 5.091694e-03 960 12 + 28 107.000 -156.82112055 4.220019e-02 2.277237e-01 8.082886e-04 4.327428e-03 965 12 + 29 107.500 -156.82112055 4.259886e-02 2.298095e-01 6.868218e-04 3.679298e-03 970 12 + 30 108.000 -156.82112055 4.293716e-02 2.315779e-01 5.837569e-04 3.129333e-03 975 12 + 31 108.500 -156.82112055 4.322431e-02 2.330777e-01 4.962771e-04 2.662418e-03 980 12 + 32 109.000 -156.82112055 4.346809e-02 2.343501e-01 4.220026e-04 2.265824e-03 985 12 + 33 109.500 -156.82112055 4.367510e-02 2.354298e-01 3.589212e-04 1.928813e-03 990 12 + 34 110.000 -156.82112055 4.385091e-02 2.363463e-01 3.053310e-04 1.642322e-03 995 12 + 35 110.500 -156.82112055 4.400025e-02 2.371243e-01 2.597919e-04 1.398690e-03 1000 12 + 36 111.000 -156.82112055 4.412714e-02 2.377850e-01 2.210844e-04 1.191437e-03 1005 12 + 37 111.500 -156.82112055 4.423496e-02 2.383462e-01 1.881759e-04 1.015080e-03 1010 12 + 38 112.000 -156.82112055 4.432660e-02 2.388229e-01 1.601912e-04 8.649718e-04 1015 12 + 39 112.500 -156.82112055 4.440450e-02 2.392279e-01 1.363885e-04 7.371735e-04 1020 12 + 40 113.000 -156.82112055 4.447072e-02 2.395721e-01 1.161388e-04 6.283445e-04 1025 12 + 41 113.500 -156.82112055 4.452704e-02 2.398646e-01 9.890843e-05 5.356500e-04 1030 12 + 42 114.000 -156.82112055 4.457493e-02 2.401133e-01 8.424462e-05 4.566827e-04 1035 12 + 43 114.500 -156.82112055 4.461566e-02 2.403247e-01 7.176295e-05 3.893980e-04 1040 12 + 44 115.000 -156.82112055 4.465031e-02 2.405045e-01 6.113703e-05 3.320584e-04 1045 12 + 45 115.500 -156.82112055 4.467979e-02 2.406573e-01 5.208959e-05 2.831867e-04 1050 12 + 46 116.000 -156.82112055 4.470488e-02 2.407874e-01 4.438510e-05 2.415268e-04 1055 12 + 47 116.500 -156.82112055 4.472622e-02 2.408980e-01 3.782334e-05 2.060101e-04 1060 12 + 48 117.000 -156.82112055 4.474438e-02 2.409921e-01 3.223416e-05 1.757273e-04 1065 12 + 49 117.500 -156.82112055 4.475984e-02 2.410721e-01 2.747285e-05 1.499045e-04 1070 12 + 50 118.000 -156.82112055 4.477300e-02 2.411402e-01 2.341636e-05 1.278827e-04 1075 12 + 51 118.500 -156.82112055 4.478421e-02 2.411982e-01 1.996000e-05 1.091008e-04 1080 12 + 52 119.000 -156.82112055 4.479374e-02 2.412476e-01 1.701471e-05 9.308090e-05 1085 12 + 53 119.500 -156.82112055 4.480186e-02 2.412895e-01 1.450471e-05 7.941588e-05 1090 12 + 54 120.000 -156.82112055 4.480878e-02 2.413253e-01 1.236549e-05 6.775881e-05 1095 12 + 55 120.500 -156.82112055 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1100 12 + 56 121.000 -156.82112055 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1105 12 + 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 + 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 + 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 + 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 + 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 + 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 + 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 + 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 + 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 + 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 + 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 + 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 + 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 + 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 + 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 + 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 + 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 + 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 + 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 + 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 + 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 + 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 + 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 + 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 + 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 +Operator:Rp2 + HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 +IMSRG point proton radius 2.091495 charge radius 2.249990 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From beabcef7c1ccfd0b70d63cc3a55c1bb5cd565851 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 13:49:37 +0000 Subject: [PATCH 173/269] Update log_sample_script.txt --- example/log_sample_script.txt | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 86d21adf..752c6deb 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,6 +1,5 @@ -git_hash:[51c4609] -@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1419) < 2.51 MB HOB (5179) < 0.31 MB - +git_hash:[d7f8d99] +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1427) < 2.51 MB HOB (5179) < 0.31 MB target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 @@ -8,8 +7,8 @@ E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 7.576852e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 3.788426e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.001482e-16 1.410292e+00 0 0 + 1 0.500 -150.64837608 5.007412e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 From 3c8f97e2670f54d69c64f8b2206d29aecfd92168 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 22:55:09 +0900 Subject: [PATCH 174/269] workflow fixed --- .github/workflows/CI.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ad9986d3..49ec7fcb 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -76,8 +76,7 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - echo git_hash:[$git_hash] > ./example/log_sample_script.txt + echo git_hash $git_hash julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 From 0d6d188ff628526be07d801ffbe3aea249f1ced6 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:02:07 +0900 Subject: [PATCH 175/269] workflow fixed --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 49ec7fcb..a4b1de29 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -77,7 +77,7 @@ jobs: - run: | git_hash=$(git rev-parse --short "$GITHUB_SHA") echo git_hash $git_hash - julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt + julia --project="@." ./example/sample_script.jl >> ./example/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: From 13691dd66d2de8226fa245bd2146083151bb9b52 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:15:06 +0900 Subject: [PATCH 176/269] workflow fixed --- src/IMSRG.jl/commutator.jl | 23 ++++--- src/IMSRG.jl/imsrg_util.jl | 101 +++++++++---------------------- src/chiEFTint/angmom_algebra.jl | 6 +- src/chiEFTint/calibration.jl | 1 - src/chiEFTint/dict_LECs.jl | 14 ++--- src/chiEFTint/main_chiEFTint.jl | 25 +++----- src/chiEFTint/matter.jl | 10 +-- src/chiEFTint/nn_sampling.jl | 46 ++++++++++++++ src/chiEFTint/struct_const_io.jl | 1 + src/hartreefock.jl/main.jl | 4 +- src/hartreefock.jl/operator.jl | 2 +- 11 files changed, 116 insertions(+), 117 deletions(-) create mode 100644 src/chiEFTint/nn_sampling.jl diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index c0cc1f3a..23222aee 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -45,7 +45,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} ## comm0 term: X+Y -> Z Ncomm = 0 aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) - ## comm1 term: 1/2[X,Y] + ## comm1 term: 1/2[X,Y] * 2 ## norm check to determine whther to go further or not Ncomm +=1 aOp!(Nested,0.0) ## clear old history @@ -63,7 +63,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) end k=1 - while getNorm(Nested,p_sps,n_sps,Chan2b) > tol && k < 3 + while getNorm(Nested,p_sps,n_sps,Chan2b) > tol #&& k < 3 if k<=2 || k%2==1 aOp1_p_bOp2!(Nested,Z,berfac[k],1.0) end @@ -82,16 +82,15 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} end """ - BCH_Transform(Omega,O0,Hs,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) + BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) -Update ``B`` (assumed to be ``H`` or ``O``) via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` +Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` -Note that the `ret` and `tOp` are also overwritten. -`BCH_Transform(nOmega,H0,IMSRGObj,tmpOp,norms,Chan2b)` -e.g., -`Omega`: ``\\Omega(s+ds)``, `H0`: ``H(s=0)`` or ``O(s=0)``, and `ret`: ``H(s+ds)`` +- `Omega`: ``\\Omega(s+ds)`` +- `O0`: ``O(s=0)`` +- `Os`: ``O(s+ds)`` """ -function BCH_Transform(Omega::Op,O0::Op,Hs::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, +function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator if Omega.hermite && O0.hermite; tOp.hermite=false; tOp.antihermite=true elseif Omega.hermite && O0.antihermite; tOp.hermite=true;tOp.antihermite=false @@ -101,8 +100,8 @@ function BCH_Transform(Omega::Op,O0::Op,Hs::Op,tOp::Op,Nested::Op,ncomm,norms,Ch MS = HFobj.modelspace; p_sps = MS.p_sps; n_sps = MS.n_sps Chan2b = Chan2bD.Chan2b - aOp1_p_bOp2!(O0,Nested,1.0,0.0) # B -> Nested - aOp1_p_bOp2!(Nested,Hs,1.0,0.0) # Os = O0 + aOp1_p_bOp2!(O0,Nested,1.0,0.0) # O0 -> Nested + aOp1_p_bOp2!(Nested,Os,1.0,0.0) # Os = O0 nx = getNorm(O0,p_sps,n_sps,Chan2b) ny = getNorm(Omega,p_sps,n_sps,Chan2b) @@ -114,7 +113,7 @@ function BCH_Transform(Omega::Op,O0::Op,Hs::Op,tOp::Op,Nested::Op,ncomm,norms,Ch @timeit to "comm." OpCommutator!(Omega,Nested,tOp,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) ncomm[1] += 1 aOp1_p_bOp2!(tOp,Nested,1.0,0.0) - aOp1_p_bOp2!(Nested,Hs,factor_kth,1.0) + aOp1_p_bOp2!(Nested,Os,factor_kth,1.0) epsilon *= iter+1 normNest = getNorm(Nested,p_sps,n_sps,Chan2b) if normNest < epsilon; break;end diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 746cd657..c5587f21 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -18,9 +18,10 @@ - `core_generator_type` only the "atan" is available - `valence_generator_type` only the "shell-model-atan" is available - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling +- `debugmode::Int` 2: sample HF/IMSRG files """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl") + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2) dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) update_core_in_sps!(binfo,HFobj) @@ -32,7 +33,7 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::Hamilt IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to;debugmode=debugmode) if vsIMSRG IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to;valenceflow=true) @@ -567,7 +568,7 @@ function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) end function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dict6j, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s @@ -595,7 +596,8 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR else println("valence_generator=$valence_generator is not supported now");exit() end - end + end + if debugmode == 2; write_omega_bin(binfo,Chan2b,0,H0;Oplabel="HF");end set_dictMonopole!(dictMono,HFobj,Hs.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) tmpOp = deepcopy(IMSRGobj.Omega) @@ -609,12 +611,11 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR s += ds IMSRGobj.s[1] = s; IMSRGobj.s[2] = ds #debug_print(debugmode,Hs,Omega,eta,"s") - ## OmegaCheck - if magnusmethod == "huntergather" + if magnusmethod == "huntergather" GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs, ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) - elseif magnusmethod == "split" # not implemented + elseif magnusmethod == "split" NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) elseif magnusmethod == "" || magnusmethod == "NS" aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) @@ -623,10 +624,10 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR end # Eta * ds for Euler step (assuming Magnus expansion) aOp!(eta,ds) - ## Calc Omega(s+ds) + ## Calc. Omega(s+ds) BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) - ## IMSRGobj H(s+ds) updated + ## IMSRGobj.H updated to H(s+ds) BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) #debug_print(debugmode,Hs,nOmega,eta,"s+ds") @@ -637,8 +638,9 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR if s >= smax;break;end end aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) - write_omega_bin(binfo,IMSRGobj.n_written_omega[1],nOmega) + write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega) IMSRGobj.n_written_omega[1] += 1 + if debugmode == 2; write_omega_bin(binfo,Chan2b,0,Hs;Oplabel="Hs");end return nothing end function NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) @@ -647,7 +649,7 @@ function NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) Chan2b = Chan2bD.Chan2b dim1b = size(Omega.onebody[1])[1] if getNorm(nOmega,p_sps,n_sps,Chan2b) >= maxnormOmega - write_omega_bin(binfo,IMSRGobj.n_written_omega[1],nOmega) + write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega) IMSRGobj.n_written_omega[1] += 1 aOp!(Omega,0.0) H0 = IMSRGobj.H0 @@ -663,19 +665,24 @@ end write_omega_bin(binfo,n_written,Omega) Function to write temporary binary files of Operator matrix elements, when spliting the flow. """ -function write_omega_bin(binfo::basedat,n_written::Int,Omega::Operator) +function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Omega::Operator;Oplabel="Omega") if !isdir("flowOmega") && n_written==0 run(`mkdir flowOmega`) end pid = getpid() nw = n_written + 1 - fname = "flowOmega/Omega_$pid"*binfo.nuc.cnuc*"_$nw.bin" + fname = "flowOmega/$(Oplabel)_$pid"*binfo.nuc.cnuc*"_$nw.bin" dim1b = size(Omega.onebody[1])[1] nch = length(Omega.twobody) dims = Int64[] + JPTzs = Vector{Int64}[ ] for ch = 1:nch dim = size(Omega.twobody[ch])[1] push!(dims,dim) + J = Chan2b[ch].J + P = Chan2b[ch].prty + Tz = Chan2b[ch].Tz + push!(JPTzs,[J,P,Tz]) end io = open(fname,"w") write(io,Int64(dim1b)) @@ -691,6 +698,11 @@ function write_omega_bin(binfo::basedat,n_written::Int,Omega::Operator) end write(io,Int64(nch)) write(io,dims) + for ch = 1:nch + for n = 1:3 + write(io,JPTzs[ch][1]) + end + end for ch = 1:nch dim = dims[ch] O2b = Omega.twobody[ch] @@ -709,9 +721,9 @@ end read written Omega file and update ```Op::Operator``` """ -function read_omega_bin!(binfo::basedat,nw::Int,Op::Operator,verbose=false) +function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Operator,verbose=false;Oplabel="Omega") pid = getpid() - fn = "flowOmega/Omega_$pid"*binfo.nuc.cnuc*"_$nw.bin" + fn = "flowOmega/$(Oplabel)_$pid"*binfo.nuc.cnuc*"_$nw.bin" io = open(fn,"r") dim1b = read(io,Int64) for i = 1:dim1b @@ -726,6 +738,7 @@ function read_omega_bin!(binfo::basedat,nw::Int,Op::Operator,verbose=false) end nch = read(io,Int64) dims = [read(io,Int64) for ch=1:nch] + JPTz = [ [read(io,Int64),read(io,Int64),read(io,Int64)] for ch=1:nch] for ch = 1:nch dim2b = dims[ch] O2b = Op.twobody[ch] @@ -928,60 +941,4 @@ function set_sps_to_modelspace!(binfo,HFobj) n_sps[i].occ = sps[2*i].occ = cn end return nothing -end - -### -### Followings will be removed -### -function need_check(tbc_bra_cc, tbc_ket_cc, li,ji,tzi, lj,jj,tzj, lk,jk,tzk, ll,jl,tzl) - tf = false - twoJ_bra_cc = tbc_bra_cc.J * 2 - twoJ_ket_cc = tbc_ket_cc.J * 2 - par_bra = tbc_bra_cc.prty - par_ket = tbc_ket_cc.prty - Tz_bra = tbc_bra_cc.Tz - Tz_ket = tbc_ket_cc.Tz - ## i-l & j-k - j3min = abs(ji-jl); j3max = ji+jl - j4min = abs(jk-jj); j4max = jk+jj - if ( ((-1)^(li+ll) == par_bra) && - ((-1)^(lj+lk) == par_ket) && - (abs(tzi+tzl) == Tz_bra) && - (abs(tzj+tzk) == Tz_ket) && - j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && - j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @1");end - return true - end - if (((-1)^(li+ll) == par_ket) && - ((-1)^(lj+lk) == par_bra) && - (abs(tzi+tzl) == Tz_ket) && - (abs(tzj+tzk) == Tz_bra) && - j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && - j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @2");end - return true - end - ##i-k j-l - j3min = abs(jj-jl); j3max = jj+jl - j4min = abs(ji-jk); j4max = ji+jk - if (((-1)^(lj+ll) == par_bra) && - ((-1)^(li+lk) == par_ket) && - (abs(tzj+tzl) == Tz_bra) && - (abs(tzi+tzk) == Tz_ket) && - j3min<=twoJ_bra_cc && twoJ_bra_cc<=j3max && - j4min<=twoJ_ket_cc && twoJ_ket_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @3");end - return true - end - if (((-1)^(lj+ll) == par_ket) && - ((-1)^(li+lk) == par_bra) && - (abs(tzj+tzl) == Tz_ket) && - (abs(tzi+tzk) == Tz_bra) && - j3min<=twoJ_ket_cc && twoJ_ket_cc<=j3max && - j4min<=twoJ_bra_cc && twoJ_bra_cc<=j4max ) - #if ch_bra_cc == ch_ket_cc == 1; println("hit @4");end - return true - end - return tf -end +end \ No newline at end of file diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index d1efe9a7..da60e860 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -712,10 +712,11 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) dWS = dWS2n(dtri,dcgm0,keycg) #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure - num9j = 0 + num9js = zeros{Int64,nthreads()} dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] @threads for J = 0:Jmax tJ = dict9j[J+1] + tid = threadid() for S = 0:1 tS = tJ[S+1] for ja = 1:2:jmax2 @@ -733,7 +734,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) if !tri_check(L,S,J);continue;end t9j = wigner9j(la,1//2,ja//2,lb,1//2,jb//2,L,S,J) tlb[L+1] = t9j - num9j +=1 + num9js[tid] +=1 end end end @@ -741,6 +742,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end end + num9j = sum(num9js) ### Calc. HObrackets # To reduce total number of HOBs stored, 2n_i+l_i > 2n_j+l_j case is not considered diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 6db904e0..11e68738 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -506,7 +506,6 @@ function fPhi(Z) return 0.5 * erfc(-(Z/sqrt(2.0))) end - """ function used for proposals in Affine invariant MCMC """ diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 873a6e00..e84cb0bb 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -210,14 +210,14 @@ function dict_emn500n4lo() dLECs["ct4_NNLO"] = dLECs["c4_NNLO"] dLECs["cD"] = 0.0 - dLECs["cE"] = -1.0 + dLECs["cE"] = 0.0 - ## old MAP - dLECs["ct1_NNLO"] = -1.10 - dLECs["ct3_NNLO"] = -4.753 - dLECs["ct4_NNLO"] = 4.089 - dLECs["cD"] = -0.277 - dLECs["cE"] = 0.820 + # ## old MAP + # dLECs["ct1_NNLO"] = -1.10 + # dLECs["ct3_NNLO"] = -4.753 + # dLECs["ct4_NNLO"] = 4.089 + # dLECs["cD"] = -0.277 + # dLECs["cE"] = 0.820 ## N3LO GeV^-2 dLECs["d12"] = 6.18 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 1f91283c..7fdb88ad 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -16,27 +16,21 @@ The function is exported and can be simply called make_chiEFTint() in your scrip - `fn_params::String` path to file specifying the optional parameters - `write_vmom::Bool` to write out in vmom partial wave channels """ -function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false,do_svd=false) - to = TimerOutput() - do2n3ncalib=false - if (optimizer!="" && nucs != []) || MPIcomm - do2n3ncalib=true; writesnt=false - end +function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer="",MPIcomm=false,corenuc="",ref="nucl",Operators=[],fn_params="optional_parameters.jl",write_vmom=false,do_svd=false,do2n3ncalib=false) + to = TimerOutput() + if (optimizer!="" && nucs != []) || MPIcomm; do2n3ncalib=true; writesnt=false; end io = select_io(MPIcomm,optimizer,nucs) @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to;io=io) @timeit to "renorm." SRG(chiEFTobj,to) - HFdata = prepHFdata(nucs,ref,["E"],corenuc) + HFdata = prepHFdata(nucs,ref,["E"],corenuc) - if do_svd - target_LSJ = [[0,0,0,0],[0,2,1,1],[1,1,1,0],[2,2,0,2]]; svd_vmom(chiEFTobj,target_LSJ) - end + if do_svd; target_LSJ = [[0,0,0,0],[0,2,1,1],[1,1,1,0],[2,2,0,2]]; svd_vmom(chiEFTobj,target_LSJ); end if write_vmom target_LSJ = [[0,0,1,1],[1,1,1,0],[1,1,0,1],[1,1,1,1],[0,0,0,0],[0,2,1,1],[3,3,1,3]] - #write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn") - write_onshell_vmom(chiEFTobj,3,target_LSJ;label="nn") + write_onshell_vmom(chiEFTobj,2,target_LSJ;label="pn"); write_onshell_vmom(chiEFTobj,3,target_LSJ;label="nn") end if do2n3ncalib #calibrate 2n3n LECs by HFMBPT @@ -49,10 +43,10 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" end if io != stdout; close(io);end show_TimerOutput_results(to;tf=is_show) - return true end """ + construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") It returns - `chiEFTobj::ChiralEFTobject` parameters and arrays to generate NN (+2n3n) potentials. See also struct `ChiralEFoObject`. @@ -85,7 +79,6 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params opfs = [ zeros(Float64,11) for i=1:5]#T,SS,C,LS,SL terms f_ss!(opfs[2]);f_c!(opfs[3]) ## prep. Gauss point for integrals - #ts, ws = Gauss_Legendre(-1,1,96) ts, ws = Gauss_Legendre(-1,1,40) ## prep. for TBMEs infos,izs_ab,nTBME = make_sp_state(params;io=io) @@ -95,7 +88,6 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) ## 9j&6j symbols for 2n (2n3n) interaction - X9,U6 = prepareX9U6(2*params.emax) chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, xrP_fm,xrP,wrP,RNL,lsjs,tllsj,opfs,ts,ws, @@ -190,13 +182,14 @@ function Gauss_Legendre(xmin,xmax,n;eps=3.e-16) z1 = z z -= p1/pp if abs(z-z1) < eps; break;end - if hit > 100; println("warn! in Gausse_Legendre");exit();end + if hit > 100; println("warn! in Gauss_Legendre");exit();end end x[i]=xm-xl*z x[n+1-i]=xm+xl*z w[i]=2.0*xl/( (1.0-z^2) * pp^2) w[n+1-i]=w[i] end + @assert abs(sum(w) - (xmax-xmin)) < 1.e-8 "GL integral $(sum(w)) not match xmax-xmin $(xmax-xmin)" return x,w end diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index d3d2ee59..112896c2 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -33,10 +33,10 @@ function calc_EperA_HF(chiEFTobj,n_below_kF;verbose=false) tsum = 0.0 afac = ifelse(Tz==0,sqrt(2.0),LSTfac/sqrt(2.0)) for i = 1:n_below_kF - k = xr_fm[i]; k2 = k^2 + k = xr_fm[i]; k2 = k^2 w = wr[i] v2 = tV[i,i]; v2n3n = tV_2n3n[i,i] - tsum += k2 * (1-1.5*(k/kF)+ 0.5 * (k/kF)^3 ) * w * Jfac * (v2* afac^2 + v2n3n/3) + tsum += k2 * (1-1.5*(k/kF)+ 0.5 * (k/kF)^3 ) * w * Jfac * afac^2 * (v2 + v2n3n/2) end sumarrs[threadid()] += tsum if verbose && abs(tsum) > 1.0 @@ -60,8 +60,10 @@ function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,to) Tz,tLp,tL,S,J = pw_channels[idx1] v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] LSfac1 = 1 - (-1)^(tL+S+1) + LSfac2 = 1 - (-1)^(tLp+S+1) afac1 = ifelse(Tz==0,sqrt(2.0),LSfac1/sqrt(2.0)) - afac1 = afac1^2 + afac2 = ifelse(Tz==0,sqrt(2.0),LSfac2/sqrt(2.0)) + afac = afac1 * afac2 coeff = (2*J+1) / (16*kF^3) for iK = 1:nKmesh K = Ks[iK]; K2 = K^2 @@ -73,7 +75,7 @@ function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,to) for j = 1:n_mesh kj = xr_fm[j]; wj = wr[j] if kj <= Ksq;continue;end - v1 = afac1 * v1Mat[i,j] + v1Mat_2n3n[i,j] + v1 = afac * (v1Mat[i,j] + v1Mat_2n3n[i,j]) momfac = (ki^2) *(kj^2)* wi *wj edeno = get_spe_denominator(Tz,ki,kj,K) EPT2 += coeff * momfac/edeno * v1^2 * Kfac diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl new file mode 100644 index 00000000..9766ddd5 --- /dev/null +++ b/src/chiEFTint/nn_sampling.jl @@ -0,0 +1,46 @@ +function updateLECs!(chiEFTobj,org_dLECs) + LECvals = chiEFTobj.LECs.vals + idxLECs = chiEFTobj.LECs.idxs + dLECs = chiEFTobj.LECs.dLECs + for tkey in keys(dLECs) + idx = idxLECs[tkey] + oLEC = org_dLECs[tkey] + nLEC = oLEC + 0.01 * randn() + dLECs[tkey] = nLEC + LECvals[idx] = nLEC + end + return nothing +end + +function nn_IMSRG_sampling(;is_show=false,itnum=1,nucs=[],corenuc="",ref="nucl",fn_params="sample_params.jl") + to = TimerOutput() + optimizer = "" + MPIcomm = false + io = stdout + chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(false,itnum,optimizer,MPIcomm,io,to;fn_params) + org_dLECs = copy(chiEFTobj.LECs.dLECs) + nuc = "He4" + for it = 1:itnum + calcualte_NNpot_in_momentumspace(chiEFTobj,to) + V12mom = chiEFTobj.V12mom + V12mom_2n3n = chiEFTobj.V12mom_2n3n + SRG(chiEFTobj,to) + TMtrans(chiEFTobj,HOBs,to) + sntf = chiEFTobj.params.fn_tbme + hw = chiEFTobj.params.hw + emax = chiEFTobj.params.emax + hf_main([nuc],sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2) + for ch = 1:length(V12mom) + V12mom[ch] .= 0.0; V12mom_2n3n[ch] .= 0.0 + end + updateLECs!(chiEFTobj,org_dLECs) + + pid = getpid() + + fname = "flowOmega/HF_$pid"*nuc*"_1.bin" + run(`mv $fname flowOmega/HF_$(it).snt.bin`) + fname = "flowOmega/Hs_$pid"*nuc*"_1.bin" + run(`mv $fname flowOmega/Hs_$(it).snt.bin`) + end + show_TimerOutput_results(to;tf=is_show) +end \ No newline at end of file diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index f3e784a8..7f8a7ec6 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -6,6 +6,7 @@ const lcmax = jmax + 1 const Mp = 938.272088 const Mn = 939.565420 const Mm = (Mp+Mn)/2 +const Me = 0.51099895 const Mred = 2*Mp*Mn/(Mp+Mn) const Ms = [Mp,Mm,Mn] const Lambchi = 500.0 diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index b3583540..50b070de 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,7 +16,7 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl") +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -74,7 +74,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to;fn_params=fn_params) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode) if return_obj; return IMSRGobj;end else if "Rp2" in Operators diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 08dc60d7..6ba7f6cd 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -750,7 +750,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n Nested = deepcopy(Op_Rp2);aOp!(Nested,0.0) nwritten = IMSRGobj.n_written_omega[1] for i = 1:nwritten - read_omega_bin!(binfo,i,tOmega) + read_omega_bin!(binfo,Chan2b,i,tOmega) BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) end From 2bd38008e5f681353cc4a62ababf6c331e007031 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:18:49 +0900 Subject: [PATCH 177/269] workflow fixed --- .github/workflows/CI.yml | 5 ++--- src/chiEFTint/angmom_algebra.jl | 2 +- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a4b1de29..a84044eb 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -75,9 +75,8 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - echo git_hash $git_hash - julia --project="@." ./example/sample_script.jl >> ./example/log_sample_script.txt + git_hash=$(git rev-parse --short "$GITHUB_SHA") + julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - name: commit changed logfile uses: stefanzweifel/git-auto-commit-action@v4.2.0 with: diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index da60e860..70eb2f2a 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -712,7 +712,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) dWS = dWS2n(dtri,dcgm0,keycg) #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure - num9js = zeros{Int64,nthreads()} + num9js = zeros(Int64,nthreads()) dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] @threads for J = 0:Jmax tJ = dict9j[J+1] From 706fb278fb7091b00e5ebbe19b2689311e14ea0d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:29:20 +0900 Subject: [PATCH 178/269] fixed --- src/chiEFTint/angmom_algebra.jl | 2 +- src/chiEFTint/main_chiEFTint.jl | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 70eb2f2a..6b3bfec9 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -734,7 +734,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) if !tri_check(L,S,J);continue;end t9j = wigner9j(la,1//2,ja//2,lb,1//2,jb//2,L,S,J) tlb[L+1] = t9j - num9js[tid] +=1 + num9js[tid] += 1 end end end diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 7fdb88ad..b85f5a38 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -43,6 +43,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" end if io != stdout; close(io);end show_TimerOutput_results(to;tf=is_show) + return true end """ From 5e08b10643652bc394e850f7b90a7f8ded8cf52c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 14:34:33 +0000 Subject: [PATCH 179/269] Update log_sample_script.txt --- Manifest.toml | 373 ++++++++++++++++++++++++++++++++++ example/log_sample_script.txt | 286 ++++++++++++++++++++++++++ 2 files changed, 659 insertions(+) create mode 100644 Manifest.toml diff --git a/Manifest.toml b/Manifest.toml new file mode 100644 index 00000000..9ce86234 --- /dev/null +++ b/Manifest.toml @@ -0,0 +1,373 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"p7zip_jll"] +uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f" + +[[deps.Preferences]] +deps = ["TOML"] +git-tree-sha1 = "47e5f437cc0e7ef2ce8406ce1e7e24d44915f88d" +uuid = "21216c6a-2e73-6563-6e65-726566657250" +version = "1.3.0" + +[[deps.Primes]] +deps = ["IntegerMathUtils"] +git-tree-sha1 = "311a2aa90a64076ea0fac2ad7492e914e6feeb81" +uuid = "27ebfcd6-29c5-5fa9-bf4b-fb8fc14df3ae" +version = "0.5.3" + +[[deps.Printf]] +deps = ["Unicode"] +uuid = "de0858da-6303-5e67-8744-51eddeeeb8d7" + +[[deps.REPL]] +deps = ["InteractiveUtils", "Markdown", "Sockets", "Unicode"] +uuid = "3fa0cd96-eef1-5676-8a61-b3b8758bbffb" + +[[deps.Random]] +deps = ["SHA", "Serialization"] +uuid = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" + +[[deps.RationalRoots]] +git-tree-sha1 = "52315cf3098691c1416a356925027af5ab5bf548" +uuid = "308eb6b3-cc68-5ff3-9e97-c3c4da4fa681" +version = "0.2.0" + +[[deps.Requires]] +deps = ["UUIDs"] +git-tree-sha1 = "838a3a4188e2ded87a4f9f184b4b0d78a1e91cb7" +uuid = "ae029012-a4dd-5104-9daa-d747884805df" +version = "1.3.0" + +[[deps.SHA]] +uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce" + +[[deps.Serialization]] +uuid = "9e88b42a-f829-5b0c-bbe9-9e923198166b" + +[[deps.Sockets]] +uuid = "6462fe0b-24de-5631-8697-dd941f90decc" + +[[deps.SortingAlgorithms]] +deps = ["DataStructures"] +git-tree-sha1 = "b3363d7460f7d098ca0912c69b082f75625d7508" +uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" +version = "1.0.1" + +[[deps.SparseArrays]] +deps = ["LinearAlgebra", "Random"] +uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" + +[[deps.SpecialFunctions]] +deps = ["ChainRulesCore", "IrrationalConstants", "LogExpFunctions", "OpenLibm_jll", "OpenSpecFun_jll"] +git-tree-sha1 = "d75bda01f8c31ebb72df80a46c88b25d1c79c56d" +uuid = "276daf66-3868-5448-9aa4-cd146d93841b" +version = "2.1.7" + +[[deps.StableRNGs]] +deps = ["Random", "Test"] +git-tree-sha1 = "3be7d49667040add7ee151fefaf1f8c04c8c8276" +uuid = "860ef19b-820b-49d6-a774-d7a799459cd3" +version = "1.0.0" + +[[deps.Statistics]] +deps = ["LinearAlgebra", "SparseArrays"] +uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" + +[[deps.StatsAPI]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "f9af7f195fb13589dd2e2d57fdb401717d2eb1f6" +uuid = "82ae8749-77ed-4fe6-ae5f-f523153014b0" +version = "1.5.0" + +[[deps.StatsBase]] +deps = ["DataAPI", "DataStructures", "LinearAlgebra", "LogExpFunctions", "Missings", "Printf", "Random", "SortingAlgorithms", "SparseArrays", "Statistics", "StatsAPI"] +git-tree-sha1 = "d1bf48bfcc554a3761a133fe3a9bb01488e06916" +uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" +version = "0.33.21" + +[[deps.TOML]] +deps = ["Dates"] +uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" + +[[deps.Tar]] +deps = ["ArgTools", "SHA"] +uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" + +[[deps.Test]] +deps = ["InteractiveUtils", "Logging", "Random", "Serialization"] +uuid = "8dfed614-e22c-5e08-85e1-65c5234f0b40" + +[[deps.TimerOutputs]] +deps = ["ExprTools", "Printf"] +git-tree-sha1 = "f2fd3f288dfc6f507b0c3a2eb3bac009251e548b" +uuid = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" +version = "0.5.22" + +[[deps.UUIDs]] +deps = ["Random", "SHA"] +uuid = "cf7118a7-6976-5b1a-9a39-7adc72f591a4" + +[[deps.Unicode]] +uuid = "4ec0a83e-493e-50e2-b9ac-8f72acf5a8f5" + +[[deps.WignerSymbols]] +deps = ["HalfIntegers", "LRUCache", "Primes", "RationalRoots"] +git-tree-sha1 = "960e5f708871c1d9a28a7f1dbcaf4e0ee34ee960" +uuid = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" +version = "2.0.0" + +[[deps.Zlib_jll]] +deps = ["Libdl"] +uuid = "83775a58-1f1d-513f-b197-d71354ab007a" + +[[deps.libblastrampoline_jll]] +deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] +uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 8b137891..b2cff7dc 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1 +1,287 @@ +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB +target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) +EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 +EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 +E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 +parameters in optional_parameters.jl will be used. + step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.001482e-16 1.410292e+00 0 0 + 1 0.500 -150.64837608 5.007412e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 + 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 + 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 + 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 + 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 + 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 + 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 + 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 + 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 + 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 + 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 + 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 + 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 + 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 + 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 + 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 + 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 + 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 + 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 + 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 + 22 11.000 -156.81704417 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 143 3 + 23 11.500 -156.81747008 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 149 3 + 24 12.000 -156.81785044 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 155 3 + 25 12.500 -156.81819068 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 161 3 + 26 13.000 -156.81849537 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 167 3 + 27 13.500 -156.81876844 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 173 3 + 28 14.000 -156.81901331 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 179 3 + 29 14.500 -156.81923299 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 185 3 + 30 15.000 -156.81943013 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 191 3 + 31 15.500 -156.81960708 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 197 3 + 32 16.000 -156.81976593 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 203 3 + 33 16.500 -156.81990857 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 209 3 + 34 17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 + 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 + 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 + 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 + 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 + 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 + 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 + 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 + 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 + 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 + 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 + 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 4 + 46 23.000 -156.82082502 5.405952e-03 1.775529e-02 5.546002e-04 1.832017e-03 258 4 + 47 23.500 -156.82085544 5.683211e-03 1.867127e-02 5.252279e-04 1.735286e-03 262 4 + 48 24.000 -156.82088272 5.945786e-03 1.953889e-02 4.974198e-04 1.643648e-03 266 4 + 49 24.500 -156.82090721 6.194459e-03 2.036069e-02 4.710897e-04 1.556836e-03 270 4 + 50 25.000 -156.82092917 6.429969e-03 2.113909e-02 4.461570e-04 1.474599e-03 274 4 + 51 25.500 -156.82094887 6.653014e-03 2.187636e-02 4.225460e-04 1.396697e-03 278 4 + 52 26.000 -156.82096655 6.864257e-03 2.257469e-02 4.001858e-04 1.322902e-03 282 4 + 53 26.500 -156.82098240 7.064321e-03 2.323613e-02 3.790095e-04 1.253000e-03 286 4 + 54 27.000 -156.82099663 7.253799e-03 2.386261e-02 3.589540e-04 1.186785e-03 290 4 + 55 27.500 -156.82100939 7.433251e-03 2.445599e-02 3.399597e-04 1.124063e-03 294 4 + 56 28.000 -156.82102083 7.603207e-03 2.501800e-02 3.219703e-04 1.064652e-03 298 4 + 57 28.500 -156.82103110 7.764171e-03 2.555032e-02 3.049325e-04 1.008377e-03 302 4 + 58 29.000 -156.82104031 7.916617e-03 2.605449e-02 2.887961e-04 9.550725e-04 306 4 + 59 29.500 -156.82104858 8.060996e-03 2.653201e-02 2.735132e-04 9.045825e-04 310 4 + 60 30.000 -156.82105599 8.197735e-03 2.698429e-02 2.590387e-04 8.567587e-04 314 4 + 61 30.500 -156.82106264 8.327237e-03 2.741266e-02 2.453300e-04 8.114606e-04 318 4 + 62 31.000 -156.82106860 8.449887e-03 2.781838e-02 2.323465e-04 7.685551e-04 322 4 + 63 31.500 -156.82107395 8.566046e-03 2.820265e-02 2.200499e-04 7.279160e-04 326 4 + 64 32.000 -156.82107875 8.676057e-03 2.856660e-02 2.084039e-04 6.894239e-04 330 4 + 65 32.500 -156.82108306 8.780246e-03 2.891131e-02 1.973741e-04 6.529656e-04 334 4 + 66 33.000 -156.82108692 8.878922e-03 2.923778e-02 1.869279e-04 6.184337e-04 338 4 + 67 33.500 -156.82109039 8.972375e-03 2.954699e-02 1.770345e-04 5.857267e-04 342 4 + 68 34.000 -156.82109349 9.060881e-03 2.983985e-02 1.676646e-04 5.547482e-04 346 4 + 69 34.500 -156.82109628 9.144704e-03 3.011722e-02 1.587905e-04 5.254070e-04 350 4 + 70 35.000 -156.82109878 9.224090e-03 3.037991e-02 1.503861e-04 4.976166e-04 354 4 + 71 35.500 -156.82110102 9.299275e-03 3.062872e-02 1.424265e-04 4.712953e-04 358 4 + 72 36.000 -156.82110304 9.370480e-03 3.086436e-02 1.348881e-04 4.463655e-04 362 4 + 73 36.500 -156.82110484 9.437917e-03 3.108754e-02 1.277486e-04 4.227536e-04 366 4 + 74 37.000 -156.82110646 9.501784e-03 3.129891e-02 1.209870e-04 4.003901e-04 370 4 + 75 37.500 -156.82110791 9.562271e-03 3.149910e-02 1.145833e-04 3.792090e-04 374 4 + 76 38.000 -156.82110921 9.619556e-03 3.168870e-02 1.085185e-04 3.591479e-04 378 4 + 77 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4.452704e-02 2.398646e-01 9.890843e-05 5.356500e-04 1030 12 + 42 114.000 -156.82112055 4.457493e-02 2.401133e-01 8.424462e-05 4.566827e-04 1035 12 + 43 114.500 -156.82112055 4.461566e-02 2.403247e-01 7.176295e-05 3.893980e-04 1040 12 + 44 115.000 -156.82112055 4.465031e-02 2.405045e-01 6.113703e-05 3.320584e-04 1045 12 + 45 115.500 -156.82112055 4.467979e-02 2.406573e-01 5.208959e-05 2.831867e-04 1050 12 + 46 116.000 -156.82112055 4.470488e-02 2.407874e-01 4.438510e-05 2.415268e-04 1055 12 + 47 116.500 -156.82112055 4.472622e-02 2.408980e-01 3.782334e-05 2.060101e-04 1060 12 + 48 117.000 -156.82112055 4.474438e-02 2.409921e-01 3.223416e-05 1.757273e-04 1065 12 + 49 117.500 -156.82112055 4.475984e-02 2.410721e-01 2.747285e-05 1.499045e-04 1070 12 + 50 118.000 -156.82112055 4.477300e-02 2.411402e-01 2.341636e-05 1.278827e-04 1075 12 + 51 118.500 -156.82112055 4.478421e-02 2.411982e-01 1.996000e-05 1.091008e-04 1080 12 + 52 119.000 -156.82112055 4.479374e-02 2.412476e-01 1.701471e-05 9.308090e-05 1085 12 + 53 119.500 -156.82112055 4.480186e-02 2.412895e-01 1.450471e-05 7.941588e-05 1090 12 + 54 120.000 -156.82112055 4.480878e-02 2.413253e-01 1.236549e-05 6.775881e-05 1095 12 + 55 120.500 -156.82112055 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1100 12 + 56 121.000 -156.82112055 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1105 12 + 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 + 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 + 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 + 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 + 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 + 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 + 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 + 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 + 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 + 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 + 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 + 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 + 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 + 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 + 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 + 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 + 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 + 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 + 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 + 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 + 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 + 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 + 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 + 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 + 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 +Operator:Rp2 + HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 +IMSRG point proton radius 2.091495 charge radius 2.249990 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From d94c1b5d34c1f968341eb7fab2f4e88fb6d40451 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:37:16 +0900 Subject: [PATCH 180/269] workflow fixed --- .github/workflows/CI.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index a84044eb..f5df01e2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -7,8 +7,6 @@ on: exclude: "log_sample_script.txt" concurrency: - # Skip intermediate builds: always. - # Cancel intermediate builds: only if it is a pull request build. group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} jobs: From 9e1ac3c7b614c5c48d0e3d185026e0321cce5b4b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 11 Nov 2022 08:02:12 +0900 Subject: [PATCH 181/269] update log_sample --- example/log_sample_script.txt | 1 - 1 file changed, 1 deletion(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index bdaea367..b2cff7dc 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,5 +1,4 @@ @emax 4 hitCG 29351 dWS < 11.31 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB - target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 From 9325b303e70a157b04a2fe72116f2fc21fc8e034 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 11 Nov 2022 08:05:16 +0900 Subject: [PATCH 182/269] fixed workflow --- .github/workflows/CI_pullrequest.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index fa43a550..42d630d3 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -58,7 +58,6 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - # build2: # runs-on: ubuntu-latest # strategy: @@ -84,7 +83,6 @@ jobs: # echo git_hash:[$git_hash] > ./example/log_sample_script.txt # julia --project="@." -t 4 ./example/sample_script.jl >> ./example/log_sample_script.txt # git add example/log_sample_script.txt - # - name: commit changed logfile # uses: stefanzweifel/git-auto-commit-action@v4.2.0 # with: From 6fa7c89655820eb160fca66895148c070a5a2be4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 11 Nov 2022 08:06:35 +0900 Subject: [PATCH 183/269] betadecay.jl,KSHELL.jl added --- src/NuclearToolkit.jl | 6 + src/ShellModel/KSHELL.jl | 72 ++++++ src/ShellModel/betadecay.jl | 474 ++++++++++++++++++++++++++++++++++++ 3 files changed, 552 insertions(+) create mode 100644 src/ShellModel/KSHELL.jl create mode 100644 src/ShellModel/betadecay.jl diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index b5009819..8beea5cd 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -28,7 +28,9 @@ include("chiEFTint/valence.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") include("chiEFTint/matter.jl") +include("chiEFTint/nn_sampling.jl") export make_chiEFTint +export nn_IMSRG_sampling ### NuclData.jl include("NuclData.jl/amedata.jl") @@ -53,9 +55,13 @@ include("ShellModel/lanczos_methods.jl") include("ShellModel/transit.jl") include("ShellModel/input_int_snt.jl") include("ShellModel/eigenvector_continuation.jl") +include("ShellModel/KSHELL.jl") +include("ShellModel/betadecay.jl") export main_sm,samplerun_sm # from shellmodel. export prepEC,solveEC,solveEC_UQ # from eigenvector_continuation.jl export transit_main # from transit.jl +export read_kshell_summary +export eval_betadecay_from_kshell_log end diff --git a/src/ShellModel/KSHELL.jl b/src/ShellModel/KSHELL.jl new file mode 100644 index 00000000..c4c3849c --- /dev/null +++ b/src/ShellModel/KSHELL.jl @@ -0,0 +1,72 @@ +struct ksl_state + J2::Int + prty::Int + T::String + Energy::Float64 +end + +struct kshell_nuc + nuc::nuclei + sntf::String + Egs::Float64 + states::Vector{ksl_state} +end + +""" + +Example: +> +>Energy levels +> +>N J prty N_Jp T E(MeV) Ex(MeV) log-file +> +>1 0 + 1 6 -319.906 0.000 log_Ar48_SDPFSDG_j0p.txt + +""" +function read_kshell_summary(fns::Vector{String};targetJpi="",mode="",nuc="") + Egs = 1.e+5; sntf="" + states=ksl_state[] + for fn in fns + f = open(fn,"r") + lines = readlines(f) + close(f) + use2J_insummary = false + for line in lines + if occursin("log-file",line) && occursin("2J",line); use2J_insummary = true; end + if !occursin("log_",line);continue;end + tl = split(line) + @assert length(tl) == 8 "unexpected number of elements $(length(tl)) in summary" + if nuc == "" + nuc = split(tl[end],"_")[2] + else + @assert occursin(nuc,tl[end]) "nuc = $nuc must be in 'log-file' column" + end + if sntf == ""; sntf = split(tl[end],"_")[3];end + J =tl[2] + J2 = string(J) + if !use2J_insummary + if occursin("/",J2) + J2 = parse(Int,split(J2,"/")[1]) + else + J2 = 2* parse(Int,J2) + end + else + J2 = parse(Int,J2) + end + prty = ifelse(tl[3]=="+",1,-1) + NJp = parse(Int,tl[4]) + T = tl[5] + Energy = parse(Float64,tl[6]) + state = ksl_state(J2,prty,T,Energy) + if !(state in states) + push!(states,state) + end + tmpJpi = "j"*string(J2)*ifelse(tl[3]=="+","p","n") + if targetJpi == "" || targetJpi == tmpJpi + if Energy < Egs ; Egs = Energy; end + end + end + end + nuclei = def_nuc(string(nuc),"","") + return kshell_nuc(nuclei,sntf,Egs,states) +end diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl new file mode 100644 index 00000000..0a3830f1 --- /dev/null +++ b/src/ShellModel/betadecay.jl @@ -0,0 +1,474 @@ +const K = 6144.0 +const lam_gav = 1.2701 + +function eval_betadecay_from_kshell_log(fns_sum_parent,fns_sum_daughter,fns_GT,fns_FF,parentJpi;pnuc="",dnuc="") + qfactors = get_quenching_factors() + parent = read_kshell_summary(fns_sum_parent;nuc=pnuc,targetJpi=parentJpi) + daughter = read_kshell_summary(fns_sum_daughter;nuc=dnuc) + qvals = get_qval(parent,daughter,parentJpi) + eval_logft_f(parent,daughter,qvals,fns_GT,fns_FF,qfactors) +end + +mutable struct quenching_factors + qGT::Float64 + qMS0::Float64 + qMT0::Float64 + qx::Float64 + qu::Float64 + qz::Float64 +end + +function get_quenching_factors(qtype="") + if qtype == "" || qtype == "SY" + # S. Yoshida et al., PRC 97, 054321(2018). + return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + elseif qtype == "W" || qtype == "Warburton" + # E. Warburton, J. Becker, B. Brown, and D. Millener, Ann. Phys. 187, 471 (1988). + return quenching_factors(1.0,1.1,1.5,1.0,1.0,0.51) + else + @warn "qtype=$qtype is not supported! SY value will be used" + return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + end +end + +""" + Ecoulomb_SM(Z,N) + +Additional Coulomb energy (MeV) +```math +E_C(Z,N) = 0.7 \\frac{Z(Z-1) -0.76 [Z(Z-1)]^{2/3}}{R_c} \\\\ +R_c = e^{1.5/A} A^{1/3} \\left( 0.946 -0.573 \\left( \\frac{2T}{A} \\right)^2 \\right) \\\\ +T = |Z-N|/2 +``` +used in references. +* S.Yoshida et al., Phys. Rev. C 97, 054321 (2018). +* J. Duflo and A. P. Zuker, Phys. Rev. C 52, R23 (1995). +* E. Caurier et al., Phys. Rev. C 59, 2033 (1999). +""" +function Ecoulomb_SM(Z,N) + A = Z+N + T = abs(Z-N)/2 + Rc = exp(1.5/A) * A^(1/3) * (0.946-0.573* (2*T/A)^2) + return 0.7 * (Z*(Z-1) -0.76 * (Z*(Z-1))^(2/3)) / Rc +end + +function get_qval(parent,daughter,parentJpi) + pZ = parent.nuc.Z; dZ = daughter.nuc.Z + pN = parent.nuc.N; dN = daughter.nuc.N + deltam = (Mn - Mp - Me) + # get theoretical Qval + qval_tho = parent.Egs + Ecoulomb_SM(pZ,pN) - (daughter.Egs + Ecoulomb_SM(dZ,dN)) + deltam + # get experimental Qval + qval_exp = 0.0 + try + pBE = amedata[parent.nuc.cnuc][1]*parent.nuc.A + dBE = amedata[daughter.nuc.cnuc][1]*daughter.nuc.A + qval_exp = (dBE-pBE)/1000.0 + deltam + catch + println("experimental qval is not available from amedata.jl, so Qval is set 0.0") + end + println(parent.nuc.cnuc,"($parentJpi)=>",daughter.nuc.cnuc, " qval_exp $qval_exp qval_tho $qval_tho") + return [qval_exp,qval_tho] +end + +function eval_logft_f(parent,daughter,Qvals,fns_GT,fns_FF,qfactors::quenching_factors) + GTdata = eval_bgt_files(fns_GT,qfactors,parent,daughter,Qvals) + FFkeys,FFdata = eval_bFF_files(fns_FF,qfactors,parent,daughter,Qvals) + calc_halflife(GTdata,FFkeys,FFdata) +end + +function radius_nuc_for_FermiIntegarl(A;formula=1) + if formula == 1 + return (1.15 + 1.8*A^(-2/3) -1.2*A^(-4/3)) * A^(1/3) + elseif formula == 2 + return 1.123A^(1/3) - 0.941A^(-1/3) + end +end + +function calc_halflife(GTdata,FFkeys,FFdata;verbose=false) + hl_GT_expQ = hl_FF_expQ = hl_total_expQ = 0.0 + hl_GT_thoQ = hl_FF_thoQ = hl_total_thoQ = 0.0 + for GTstate in GTdata + if verbose && (GTstate.hl_expQ != Inf) + println("Energy ", @sprintf("%12.4f",GTstate.Energy), " J2prty",@sprintf("%4i",GTstate.J2)*GTstate.prty," Ex. ", @sprintf("%9.3f",GTstate.Ex), + " BGT ", @sprintf("%13.5f", GTstate.BGT)," log10ft(GT) ", @sprintf("%9.2f", GTstate.logft)) + end + hl_GT_expQ += 1.0 / GTstate.hl_expQ + hl_GT_thoQ += 1.0 / GTstate.hl_thoQ + end + for tkey in FFkeys + FFstate = FFdata[tkey] + if verbose #&& (FFstate.f0_thoQ != Inf) + logft_expQ = log10(FFstate.f0_expQ*FFstate.hl_expQ) + logft_thoQ = log10(FFstate.f0_thoQ*FFstate.hl_thoQ) + println("Energy ", @sprintf("%12.4f",tkey), " J2prty",@sprintf("%4i",FFstate.J2)*FFstate.prty, " Ex. ", @sprintf("%9.3f",FFstate.Ex), + " log10ft(expQ) ", @sprintf("%9.2f", logft_expQ)," log10ft(thoQ) ", @sprintf("%9.2f", logft_thoQ) ) + end + hl_FF_expQ += 1.0 / FFstate.hl_expQ + hl_FF_thoQ += 1.0 / FFstate.hl_thoQ + end + hl_total_expQ = 1.0 / (hl_GT_expQ + hl_FF_expQ) + hl_total_thoQ = 1.0 / (hl_GT_thoQ + hl_FF_thoQ) + hl_GT_expQ = 1.0 / hl_GT_expQ; hl_FF_expQ = 1.0 / hl_FF_expQ + hl_GT_thoQ = 1.0 / hl_GT_thoQ; hl_FF_thoQ = 1.0 / hl_FF_thoQ + approp_hl_total_expQ = get_appropunit(hl_total_expQ) + approp_hl_total_thoQ = get_appropunit(hl_total_thoQ) + println("ExpQ: "," hl(GT-only) ",@sprintf("%12.4e",hl_GT_expQ), get_appropunit(hl_GT_expQ), + " h1/2[sec] ",@sprintf("%12.4e",hl_total_expQ), approp_hl_total_expQ) + println("ThoQ: "," hl(GT-only) ",@sprintf("%12.4e",hl_GT_thoQ), get_appropunit(hl_GT_thoQ), + " h1/2[sec] ",@sprintf("%12.4e",hl_total_thoQ), approp_hl_total_thoQ) + return nothing +end + +function get_appropunit(hl_in_sec) + hl = hl_in_sec + degit = log10(hl_in_sec) + aunit = "sec" + if 60 <= hl < 3600 + aunit = "min"; hl /= 60.0 + elseif -3 <= degit < 0 + aunit = "ms"; hl /= 10^(-3) + elseif -6 <= degit < -3 + aunit = "μs"; hl /= 10^(-6) + end + return @sprintf("%9.3f",hl) * " " * aunit +end + +""" + Fermi_function(Z,We,R) + +```math +F(Z,W) = 4 (2p_e R)^{-2(1-\\gamma_1)} \\exp \\left( \\pi y \\frac{|\\Gamma(\\gamma_1 + iy)|^2}{ |\\Gamma(2\\gamma_1 + 1)|^2} \\right) \\\\ +\\gamma_k = \\sqrt{k^2 - \\alpha^2 Z^2} \\\\ +y = \\alpha Z W / p_e +``` +""" +function Fermi_function(Z,We,R) + pe = sqrt(We^2 - 1.0) + gamma1 = sqrt(1.0 - (fsalpha *Z)^2) # invalid for Z > 137 + y = fsalpha * Z * We / pe + gam_nume = abs(gamma(gamma1 + y*im))^2 + gam_deno = abs(gamma(2*gamma1 + 1.0))^2 + gamfac = gam_nume / gam_deno + return 4 * (2*pe*R)^(-2*(1-gamma1)) * exp( pi*y) * gamfac +end + +""" + Fermi_integral(Qval,Ex,pZ,A,nmesh=40) + +Fermi integrals are evaluated with Eqs. in Chapter 5 of "Weak Interactions and Nuclear Beta Decay" by H. F. Schopper.] +```math +f_0 = \\int^{W_0}_{1} F(Z,W) \\sqrt{W^2-1} W(W_0-W)^2 dW, \\\\ +W_0 = Q(\\beta^-) + 1 - E_\\mathrm{ex.} +``` +Note that Ws are in natural unit, divided by ``m_ec^2``. +""" +function Fermi_integral(qval,Z,R,p=0;nmesh=40) + W0 = qval / Me + 1.0 + if qval < 0.0; return 0.0; end + f0 = 0.0 + xs,ws = Gauss_Legendre(1.0,W0,nmesh) + for i in eachindex(xs) + We = xs[i] + weight = ws[i] + f0 += weight * We^(p+1) * (W0-We)^2 * sqrt(We^2-1) * Fermi_function(Z,We,R) + end + return f0 +end + +################## +## Gamow-Teller ## +################## +struct bgtdata + n::Int + Energy::Float64 + Ex::Float64 + J2::Int + prty::String + S::Float64 + BGT::Float64 + logft::Float64 + f0_expQ::Float64 + f0_thoQ::Float64 + hl_expQ::Float64 + hl_thoQ::Float64 +end + +function eval_bgt_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;using_strength_funciton_method=true) + data = bgtdata[ ] + for fn in fns + if using_strength_funciton_method + read_bgtstrength_file!(fn,qfactors,parent,daughter,Qvals,data) + else + #read_bgt_file!(fn,qfactors,parent,daughter,Qvals,data) + end + end + return data +end + +""" + +""" +function read_bgtstrength_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,data) + dZ = parent.nuc.Z + A = parent.nuc.A + R = radius_nuc_for_FermiIntegarl(A) + gAV = - lam_gav + qGT = qfactors.qGT + f = open(fn,"r") + lines = readlines(f) + close(f) + maxit = count = n_eigen = 0 + J2 = -1 + prty = "" + for line in lines + if occursin("MTOT ",line) + J2 = parse(Int,split(split(line)[end],",")[1]) + end + if occursin("parity =",line) + prty = strip(split(line,"parity =")[end]) + end + if occursin("N_EIGEN ",line) + n_eigen = parse(Int,split(split(line)[end],",")[1]) + end + if !occursin("strength function ",line); continue; end + tl = split(line) + itnum = parse(Int,tl[3]) + if itnum > maxit; maxit = itnum; end + end + for line in lines + if !occursin("strength function ",line); continue; end + if split(line)[3] != string(maxit); continue; end + tl = split(line) + n = parse(Int,tl[4]) + Energy = parse(Float64,tl[5]) + S = parse(Float64,tl[6]) + BGT = qGT^2 * S + logft = log10( K / (gAV^2 * BGT) ) + Ex = Energy-daughter.Egs + @assert Ex >= 0.0 "Energy $Energy must be daughter Egs $(daughter.Egs)" + f0_expQ = Fermi_integral(Qvals[1]-Ex,dZ,R) + f0_thoQ = Fermi_integral(Qvals[2]-Ex,dZ,R) + hl_expQ = K / (gAV^2 * BGT) / f0_expQ + hl_thoQ = K / (gAV^2 * BGT) / f0_thoQ + push!(data,bgtdata(n,Energy,Ex,J2,prty,S,BGT,logft,f0_expQ,f0_thoQ,hl_expQ,hl_thoQ)) + count += 1 + end + if n_eigen != maxit + @warn "n_eigen $n_eigen != maxit $maxit The bgt file $fn may be not completed, or the number of possible states with the given total J is smaller than the specified n_eigen $n_eigen." + end + return data +end + +################## +## First Forbidden +################## + +mutable struct bFFdata + J2::Int64 + prty::String + Ex::Float64 + Qd_exp::Float64 + Qd_tho::Float64 + M0rs::Float64 + M0sp::Float64 + M0rsd::Float64 + M1r::Float64 + M1rs::Float64 + M1p::Float64 + M1rd::Float64 + M1rsd::Float64 + M2rs::Float64 + f0_expQ::Float64 + f0_thoQ::Float64 + hl_expQ::Float64 + hl_thoQ::Float64 +end + +function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;verbose=false) + dZ = daughter.nuc.Z + @assert dZ <= 137 "Z = $dZ > 137 is not assumed in Fermi's beta-decay theory" + A = daughter.nuc.A + dprty = ifelse(parent.states[1].prty==1,"-","+") + lambda_Ce = hc / Me + mu1 = lambda2 = 1.0 + R_in_nu = radius_nuc_for_FermiIntegarl(A) / lambda_Ce + xi = fsalpha*dZ/(2*R_in_nu) + gamma1 = sqrt(1.0-(fsalpha*dZ)^2) + data = Dict{Float64,bFFdata}() + for fn in fns + read_bff_file!(fn,qfactors,parent,daughter,Qvals,data) + end + fis = zeros(Float64,4) + keylist = [ tmp for tmp in keys(data)] + sorted_keys = [ keylist[i] for i in sortperm(keylist) ] + for tkey in sorted_keys + ffobj = data[tkey] + ffobj.prty = dprty + for use_expQ in [true,false] + qval = ifelse(use_expQ,ffobj.Qd_exp,ffobj.Qd_tho) + J2 = ffobj.J2 + if qval < 0.0; continue;end + W0 = qval / Me + 1.0 + fis[1] = Fermi_integral(qval,dZ,R_in_nu,-1) + fis[2] = Fermi_integral(qval,dZ,R_in_nu,0) + fis[3] = Fermi_integral(qval,dZ,R_in_nu,1) + fis[4] = Fermi_integral(qval,dZ,R_in_nu,2) + # Rank 0: + zeta0 = ffobj.M0sp + xi * ffobj.M0rsd + 1/3 * ffobj.M0rs * W0 + K0_0 = zeta0^2 + 1/9 * ffobj.M0rs^2 + K0_m1 = -2/3 * mu1 * gamma1 * zeta0 * ffobj.M0rs + f_0 = K0_m1 * fis[1] + K0_0 * fis[2] + # Rank 1: + xidy = ffobj.M1p + x = ffobj.M1r + xd = ffobj.M1rd + u = ffobj.M1rs + ud = ffobj.M1rsd + Y = xidy - xi * (ud+xd) + zeta1 = Y + 1/3 * (u-x) * W0 + K1_0 = zeta1^2 + 1/9 * (x + u)^2 - 4/9 * mu1*gamma1*u*(x + u) + K1_0 += 1/18 * W0^2 * (2*x + u)^2 - 1/18 * lambda2 * (2*x - u)^2 + K1_1 = -4/3*u*Y - 1/9 * W0 * (4*x^2 + 5*u^2) + K1_m1= 2/3 * mu1 * gamma1 * zeta1 * (x+u) + K1_2 = 1/18 * (8*u^2 + (2*x+u)^2 + lambda2*(2*x-u)^2) + f_1 = K1_m1 * fis[1] + K1_0 * fis[2] + K1_1 * fis[3] + K1_2 * fis[4] + # Rank 2: + z = ffobj.M2rs + K2_0 = 1/12 * z^2 * (W0^2 - lambda2) + K2_1 = -1/6 * z^2 * W0 + K2_2 = 1/12 * z^2 * (1.0 + lambda2) + f_2 = K2_0 * fis[2] + K2_1 * fis[3] + K2_2 * fis[4] + fFF = f_0 + f_1 + f_2 + thalf = K/fFF + logft = log10(fis[2]*thalf) + if verbose + println("Energy $tkey Ex.",@sprintf("%8.3f",tkey-daughter.Egs)," J2",@sprintf("%4i",J2),ffobj.prty) + println("M0s,M0t,M0s'", @sprintf("%12.4e", ffobj.M0rs),@sprintf("%12.4e", ffobj.M0sp),@sprintf("%12.4e", ffobj.M0rsd)) + println("x, u, xi'y ", @sprintf("%12.4e", x),@sprintf("%12.4e", u),@sprintf("%12.4e", xidy)) + println("x', u' z ", @sprintf("%12.4e", xd),@sprintf("%12.4e", ud),@sprintf("%12.4e", z) ) + #println("K0_01,K0_0 ",@sprintf("%12.4e", K0_m1),@sprintf("%12.4e",K0_0)) + #println("K2_0,K2_1,K2_2 ",@sprintf("%12.4e", K2_0),@sprintf("%12.4e",K2_1),@sprintf("%12.4e", K2_2) ) + #println(" W0 ",@sprintf("%12.4e",W0), " qval $qval") + #println("fis ",@sprintf("%12.4e", fis[1]),@sprintf("%12.4e", fis[2]),@sprintf("%12.4e", fis[3]),@sprintf("%12.4e", fis[4]) ) + println("f0, f1, f2 ",@sprintf("%12.4e", f_0),@sprintf("%12.4e", f_1),@sprintf("%12.4e", f_2) ) + println("log10(f0t) ", @sprintf("%6.2f",logft) ,@sprintf("%10.4f",logft)) + println("") + end + if use_expQ + ffobj.f0_expQ = fis[2] + ffobj.hl_expQ = thalf + else + ffobj.f0_thoQ = fis[2] + ffobj.hl_thoQ = thalf + end + end + end + return sorted_keys,data +end + +""" + get_wf_if_order(fn,parent,daughter) + +Since the logfile by KSHELL is given as log_NucA_NucB_sntname_tr_JpiA_JpiB.txt, +""" +function get_wf_if_order(fn,parent,daughter) + pnuc = parent.nuc.cnuc + dnuc = daughter.nuc.cnuc + if occursin(pnuc*"_"*dnuc, fn) + return true + elseif occursin(dnuc*"_"*pnuc,fn) + return false + else + @error "filename:$fn does not include $(pnuc)_$(dnuc) nor $(dnuc)_$(pnuc)" + return nothing + end +end + +function read_bff_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,data) + dZ = daughter.nuc.Z + @assert dZ <= 137 "Z = $dZ > 137 is not assumed in Fermi's beta-decay theory" + A = daughter.nuc.A + dN = A - dZ + lambda_Ce = hc / Me + mass_n_nu = 0.5*(Mp + Mn) / Me + f = open(fn,"r"); lines = readlines(f); close(f) + hit = 0; rank = -1 + FFchannel = "" + tar_text1 = "First Forbidden" + tar_text2 = "First forbidden" + order = get_wf_if_order(fn,parent,daughter) + for line in lines + if occursin("FN_LOAD_WAVE_L",line) + nuc_l = strip(split(split(split(line,"=")[end],"/")[end],"_")[1]) + order = ifelse(nuc_l == parent.nuc.cnuc,true,false) + end + if occursin(tar_text1,line) || occursin(tar_text2,line) + hit += 1 + rank = parse(Int,split(split(line,",")[2])[2]) + FFchannel = split(split(split(line,",")[end],"=")[1])[end] + continue + end + if hit == 0; continue;end + if occursin("E_gam D_Ec",line) || occursin("total elapsed",line);break;end + if !( occursin("(",line) && occursin(")",line)); continue; end + if occursin("B(EM )->",line); continue;end + line = replace(line, "("=>" ") + line = replace(line, ")"=>" ") + tl = split(line) + J2f, NJf, Ef, J2i, NJi, Ei, Ex, Mred, B1, B2, Mom = tl + J2f, NJf, Ef, J2i, NJi, Ei, Ex, Mred, B1, B2, Mom = tl + Edaughter = parse(Float64,ifelse(order,Ei,Ef)) + J2f = parse(Int,J2f) + J2i = parse(Int,J2i) + J2 = ifelse(order,J2i,J2f) + Mred = parse(Float64,Mred) + C_J = 1.0 / sqrt( ifelse(order,J2f,J2i) + 1) + Bval = (C_J * Mred)^2 + Ex_calc = Edaughter - daughter.Egs + if order + B1 = parse(Float64,B1) + @assert abs(B1-Bval) < 1.e-3 "B1 $B1 B(FF) $Bval" + else + B2 = parse(Float64,B2) + @assert abs(B2-Bval) < 1.e-3 "B2 $B2 B(FF) $Bval" + end + Qd_exp = Qvals[1] - Ex_calc + Qd_tho = Qvals[2] - Ex_calc + tf = get(data,Edaughter,nothing) + #println("Qexp $Qd_exp Qtho $Qd_tho Edaughter $Edaughter Ex_calc $Ex_calc order $order") + if tf == nothing + data[Edaughter] = bFFdata(J2,"",Ex_calc,Qd_exp,Qd_tho,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0) + #println("Ef $Ef Ei $Ei Ex $Ex Edgs $(daughter.Egs) Qd $Qd_exp $Qd_tho Ecoul ",Ecoulomb_SM(pZ,pN)-Ecoulomb_SM(pZ+1,pN-1)) + end + ME_FF_func!(FFchannel,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,data[Edaughter]) + end + return nothing +end + +""" +Since M0rs,M1r,M1rs,M2rs (M0sp,M1p) are evaluated in [fm] ([1/fm]), it is needed to multiply 1/lambda_Ce (lambda_Ce) to get transition matrix element in natural unit. +""" +function ME_FF_func!(chan,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,dict) + if chan == "M0rs" #M0rs= + dict.M0rs = lam_gav * sqrt(3.0) * C_J * Mred / lambda_Ce * qfactors.qMS0 + elseif chan == "M0sp" #M0sp= + dict.M0sp = -lam_gav * sqrt(3.0) * C_J / mass_n_nu * Mred * lambda_Ce * qfactors.qMT0 + elseif chan == "M0rsd" # M0rsd= + dict.M0rsd = lam_gav * sqrt(3.0) * C_J * Mred / lambda_Ce * qfactors.qMS0 + elseif chan == "M1r" #xi'y M1r = + dict.M1r = - C_J * Mred / lambda_Ce * qfactors.qx + elseif chan == "M1rs" #u M1rs= + dict.M1rs = lam_gav * sqrt(2.0)* C_J * Mred / lambda_Ce * qfactors.qu + elseif chan == "M1p" # M1p = + dict.M1p = - C_J / mass_n_nu * Mred * lambda_Ce * qfactors.qx + elseif chan == "M1rd" # M1rd = " + dict.M1rd = - C_J * Mred / lambda_Ce * qfactors.qx + elseif chan == "M1rsd" # M1rsd= + dict.M1rsd = lam_gav * sqrt(2.0) * C_J * Mred / lambda_Ce * qfactors.qu + elseif chan == "M2rs" #M2rs= + dict.M2rs = -2.0 * lam_gav * C_J * Mred / lambda_Ce * qfactors.qz + else + @error "FFchannel $chan is not supported" + end +end From 779ed51be5a1066456553528213a34aa3c4dc73c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 10 Nov 2022 23:12:16 +0000 Subject: [PATCH 184/269] Update log_sample_script.txt --- Manifest.toml | 373 ++++++++++++++++++++++++++++++++++ example/log_sample_script.txt | 286 ++++++++++++++++++++++++++ 2 files changed, 659 insertions(+) create mode 100644 Manifest.toml diff --git a/Manifest.toml b/Manifest.toml new file mode 100644 index 00000000..9ce86234 --- /dev/null +++ b/Manifest.toml @@ -0,0 +1,373 @@ +# This file is machine-generated - editing it directly is not advised + +julia_version = "1.7.3" 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"SHA"] +uuid = "cf7118a7-6976-5b1a-9a39-7adc72f591a4" + +[[deps.Unicode]] +uuid = "4ec0a83e-493e-50e2-b9ac-8f72acf5a8f5" + +[[deps.WignerSymbols]] +deps = ["HalfIntegers", "LRUCache", "Primes", "RationalRoots"] +git-tree-sha1 = "960e5f708871c1d9a28a7f1dbcaf4e0ee34ee960" +uuid = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" +version = "2.0.0" + +[[deps.Zlib_jll]] +deps = ["Libdl"] +uuid = "83775a58-1f1d-513f-b197-d71354ab007a" + +[[deps.libblastrampoline_jll]] +deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] +uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 8b137891..b2cff7dc 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1 +1,287 @@ +@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB +target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) +EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 +EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 +E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 +parameters in optional_parameters.jl will be used. + step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.001482e-16 1.410292e+00 0 0 + 1 0.500 -150.64837608 5.007412e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 + 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 + 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 + 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 + 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 + 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 + 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 + 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 + 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 + 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 + 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 + 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 + 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 + 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 + 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 + 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 + 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 + 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 + 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 + 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 + 22 11.000 -156.81704417 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 143 3 + 23 11.500 -156.81747008 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 149 3 + 24 12.000 -156.81785044 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 155 3 + 25 12.500 -156.81819068 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 161 3 + 26 13.000 -156.81849537 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 167 3 + 27 13.500 -156.81876844 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 173 3 + 28 14.000 -156.81901331 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 179 3 + 29 14.500 -156.81923299 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 185 3 + 30 15.000 -156.81943013 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 191 3 + 31 15.500 -156.81960708 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 197 3 + 32 16.000 -156.81976593 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 203 3 + 33 16.500 -156.81990857 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 209 3 + 34 17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 + 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 + 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 + 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 + 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 + 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 + 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 + 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 + 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 + 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 + 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 + 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 4 + 46 23.000 -156.82082502 5.405952e-03 1.775529e-02 5.546002e-04 1.832017e-03 258 4 + 47 23.500 -156.82085544 5.683211e-03 1.867127e-02 5.252279e-04 1.735286e-03 262 4 + 48 24.000 -156.82088272 5.945786e-03 1.953889e-02 4.974198e-04 1.643648e-03 266 4 + 49 24.500 -156.82090721 6.194459e-03 2.036069e-02 4.710897e-04 1.556836e-03 270 4 + 50 25.000 -156.82092917 6.429969e-03 2.113909e-02 4.461570e-04 1.474599e-03 274 4 + 51 25.500 -156.82094887 6.653014e-03 2.187636e-02 4.225460e-04 1.396697e-03 278 4 + 52 26.000 -156.82096655 6.864257e-03 2.257469e-02 4.001858e-04 1.322902e-03 282 4 + 53 26.500 -156.82098240 7.064321e-03 2.323613e-02 3.790095e-04 1.253000e-03 286 4 + 54 27.000 -156.82099663 7.253799e-03 2.386261e-02 3.589540e-04 1.186785e-03 290 4 + 55 27.500 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1.236549e-05 6.775881e-05 1095 12 + 55 120.500 -156.82112055 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1100 12 + 56 121.000 -156.82112055 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1105 12 + 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 + 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 + 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 + 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 + 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 + 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 + 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 + 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 + 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 + 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 + 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 + 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 + 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 + 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 + 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 + 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 + 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 + 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 + 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 + 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 + 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 + 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 + 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 + 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 + 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 +Operator:Rp2 + HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 +IMSRG point proton radius 2.091495 charge radius 2.249990 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From c06b883f8b9252a8e0761d108a9c406edf704ac8 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 12 Nov 2022 11:10:51 +0900 Subject: [PATCH 185/269] fixed DOI, correction refrecting editorial comments --- paper/paper.bib | 6 +++--- paper/paper.md | 7 +++---- 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index f241d72f..e269e82f 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -25,7 +25,7 @@ @article{BrownRev pages = "517 - 599", year = "2001", issn = "0146-6410", -doi = "https://doi.org/10.1016/S0146-6410(01)00159-4", +doi = "10.1016/S0146-6410(01)00159-4", url = "http://www.sciencedirect.com/science/article/pii/S0146641001001594", author = {B A Brown} } @@ -206,7 +206,7 @@ @MSU pages = "115 - 118", year = "2014", issn = "0090-3752", -doi = "https://doi.org/10.1016/j.nds.2014.07.022" +doi = "10.1016/j.nds.2014.07.022" } @misc{KSHELL1, Author = {Noritaka Shimizu}, @@ -223,7 +223,7 @@ @article{KSHELL2 pages = "372 - 384", year = "2019", issn = "0010-4655", -doi = "https://doi.org/10.1016/j.cpc.2019.06.011", +doi = "10.1016/j.cpc.2019.06.011", url = "http://www.sciencedirect.com/science/article/pii/S0010465519301985", author = "Noritaka Shimizu and Takahiro Mizusaki and Yutaka Utsuno and Yusuke Tsunoda" } diff --git a/paper/paper.md b/paper/paper.md index 87e1b220..e14b37f8 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -17,7 +17,6 @@ date: 10 August 2022 bibliography: paper.bib --- - # Summary One of the ultimate goals in nuclear physics is to understand and predict various properties of nuclei from a fundamental interaction among nucleons, the nuclear force. Owing to recent developments in the community, especially in describing the nuclear force and in nuclear many-body methods, it is becoming possible to make quantitative discussions and predictions on various properties with first-principles calculations. @@ -31,12 +30,12 @@ Users can generate nucleon-nucleon (NN) potentials based on chiral effective fie In nuclear physics community, many public codes are already available. Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. -People are using those various codes, which are typically written in FORTRAN/Fortran, C++, etc., and call them in their homemade shell or Python scripts. +People are using those various codes, which are typically written in Fortran, C++, etc., and call them in their homemade shell or Python scripts. `NuclearToolkit.jl`, which is not a wrapper of those existing codes, provides a new interface that combines these various methods into one and works on a variety of environments, including Linux, Mac, and Windows. -That is achieved by high readability and portability of Julia language[@Bezanson2012]. +This is achieved thanks to the high readability and portability of the Julia programming language[@Bezanson2012]. -This code has been used in previous works [@PTEPSY;@SY2n3n] +This code has been used in previous works [@PTEPSY;@SY2n3n]. # Acknowledgements From 845853df08e42f60a41f2ed1b26529c1bf6be01e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 12 Nov 2022 02:15:22 +0000 Subject: [PATCH 186/269] Update log_sample_script.txt --- example/log_sample_script.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index b2cff7dc..9e2f0544 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -6,8 +6,8 @@ E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.001482e-16 1.410292e+00 0 0 - 1 0.500 -150.64837608 5.007412e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 7.576852e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 3.788426e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 From d939ae8eab12bbd51e01e6bce2afcbac37ebb7dd Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 12 Nov 2022 13:14:18 +0900 Subject: [PATCH 187/269] betadecay.jl and amedata.jl modified --- docs/src/ShellModel.md | 2 + docs/src/index.md | 1 + src/NuclData.jl/amedata.jl | 10703 ++++++++++++---------------------- src/ShellModel/KSHELL.jl | 34 +- src/ShellModel/betadecay.jl | 104 +- src/hartreefock.jl/main.jl | 4 +- 6 files changed, 3678 insertions(+), 7170 deletions(-) diff --git a/docs/src/ShellModel.md b/docs/src/ShellModel.md index 869fbbe6..5958bcaa 100644 --- a/docs/src/ShellModel.md +++ b/docs/src/ShellModel.md @@ -6,6 +6,8 @@ Functions for shell-model calculations - [transit.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/transit.jl): EM transitions - [input_int_snt.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/input_int_snt.jl): I/O stuffs - [eigenvector_continuation.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/eigenvector_continuation.jl): eigenvector continuation to sample and construct shell-model wavefunctions +- [KSHELL.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/KSHELL.jl): dealing with KSHELL outputs +- [betadecay.jl](https://github.com/SotaYoshida/NuclearToolkit.jl/tree/main/src/ShellModel/betadecay.jl): evaluate beta-decay properties using KSHELL log/summary ```@autodocs Modules = [NuclearToolkit] diff --git a/docs/src/index.md b/docs/src/index.md index 150c53eb..ce218749 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -68,6 +68,7 @@ While NuclearToolkit covers a wide range of methods, the overall code length is This was originally developed as [an independent package] (https://github.com/SotaYoshida/ShellModel.jl). - shell model calculations - construct approximate wavefunctions with eigenvector continuation + - evaluate beta-decay properties from KSHELL logfiles ## Optional parameters For some parameters, the default values are used unless the user specifies. diff --git a/src/NuclData.jl/amedata.jl b/src/NuclData.jl/amedata.jl index 0fd9bd07..5eb06dee 100644 --- a/src/NuclData.jl/amedata.jl +++ b/src/NuclData.jl/amedata.jl @@ -1,7125 +1,3588 @@ """ - amedata::Dict + struct `AMEdata` +# Fields +- `BE::Float64` binding energy (B.E.) in keV +- `BEerr::Float64` error of B.E. +- `BETF::Bool` `false` correspinding to `#` evaluation. +- `Sn::Float64` neutron seperation energy, Sn in keV +- `Snerr::Float64` +- `SnTF::Bool` +""" +struct AMEdata + BE::Float64 + BEerr::Float64 + BETF::Bool + Sn::Float64 + Snerr::Float64 + SnTF::Bool +end -Dict to get mass data from AME2020, Chinese Phys. C 45 030002 (2021), and Chinese Phys. C 45 030003 (2021). +""" + ame2020data::Dict + +Dict to get AME2020 data for a target nucleus, You can use both a string "He4" and Vector{Int} [2,2] as `key`. + +Chinese Phys. C 45 030002 (2021), and Chinese Phys. C 45 030003 (2021). + """ -amedata = Dict( -"n1" => [ 0.0 , 0.0 ,"D"], -"H1" => [ 0.0 , 0.0 ,"D"], -"H2" => [ 1112.2831 , 0.0002 ,"D"], -"H3" => [ 2827.2654 , 0.0003 ,"D"], -"He3" => [ 2572.68044 , 0.00015 ,"D"], -"Li3" => [ -2267 , 667 ,"E"], -"H4" => [ 1720.4491 , 25.0000 ,"D"], -"He4" => [ 7073.9156 , 0.0002 ,"D"], -"Li4" => [ 1153.7603 , 53.0330 ,"D"], -"H5" => [ 1336.3592 , 17.8885 ,"D"], -"He5" => [ 5512.1325 , 4.0000 ,"D"], -"Li5" => [ 5266.1325 , 10.0000 ,"D"], -"Be5" => [ 18 , 401 ,"E"], -"H6" => [ 961.6395 , 42.3545 ,"D"], -"He6" => [ 4878.5199 , 0.0089 ,"D"], -"Li6" => [ 5332.3312 , 0.0003 ,"D"], -"Be6" => [ 4487.2478 , 0.9080 ,"D"], -"B6" => [ -467 , 334 ,"E"], -"H7" => [ 940 , 143 ,"E"], -"He7" => [ 4123.0578 , 1.0799 ,"D"], -"Li7" => [ 5606.4401 , 0.0006 ,"D"], -"Be7" => [ 5371.5487 , 0.0101 ,"D"], -"B7" => [ 3558.7055 , 3.5929 ,"D"], -"He8" => [ 3924.5210 , 0.0111 ,"D"], -"Li8" => [ 5159.7124 , 0.0059 ,"D"], -"Be8" => [ 7062.4356 , 0.0044 ,"D"], -"B8" => [ 4717.1551 , 0.1250 ,"D"], -"C8" => [ 3101.5242 , 2.2804 ,"D"], -"He9" => [ 3349.0380 , 5.2018 ,"D"], -"Li9" => [ 5037.7685 , 0.0207 ,"D"], -"Be9" => [ 6462.6693 , 0.0085 ,"D"], -"B9" => [ 6257.0713 , 0.1003 ,"D"], -"C9" => [ 4337.4233 , 0.2374 ,"D"], -"He10" => [ 2995.1340 , 9.2848 ,"D"], -"Li10" => [ 4531.3512 , 1.2721 ,"D"], -"Be10" => [ 6497.6306 , 0.0081 ,"D"], -"B10" => [ 6475.0835 , 0.0015 ,"D"], -"C10" => [ 6032.0426 , 0.0070 ,"D"], -"N10" => [ 3643.6724 , 40.0000 ,"D"], -"Li11" => [ 4155.3817 , 0.0559 ,"D"], -"Be11" => [ 5952.5402 , 0.0216 ,"D"], -"B11" => [ 6927.7323 , 0.0011 ,"D"], -"C11" => [ 6676.4563 , 0.0054 ,"D"], -"N11" => [ 5358.4023 , 0.4546 ,"D"], -"O11" => [ 3162.4372 , 5.4580 ,"D"], -"Li12" => [ 3791.5999 , 2.5005 ,"D"], -"Be12" => [ 5720.7223 , 0.1590 ,"D"], -"B12" => [ 6631.2237 , 0.1101 ,"D"], -"C12" => [ 7680.1446 , 0.0002 ,"D"], -"N12" => [ 6170.1100 , 0.0833 ,"D"], -"O12" => [ 4881.9755 , 1.0000 ,"D"], -"Li13" => [ 3507.6307 , 5.3848 ,"D"], -"Be13" => [ 5241.4359 , 0.7831 ,"D"], -"B13" => [ 6496.4194 , 0.0769 ,"D"], -"C13" => [ 7469.8495 , 0.0002 ,"D"], -"N13" => [ 7238.8634 , 0.0207 ,"D"], -"O13" => [ 5811.7636 , 0.7328 ,"D"], -"F13" => [ 4297 , 38 ,"E"], -"Be14" => [ 4993.8973 , 9.4461 ,"D"], -"B14" => [ 6101.6451 , 1.5152 ,"D"], -"C14" => [ 7520.3198 , 0.0004 ,"D"], -"N14" => [ 7475.6148 , 0.0002 ,"D"], -"O14" => [ 7052.2783 , 0.0018 ,"D"], -"F14" => [ 5285.2091 , 2.9371 ,"D"], -"Be15" => [ 4540.9708 , 11.0532 ,"D"], -"B15" => [ 5880.0438 , 1.4019 ,"D"], -"C15" => [ 7100.1696 , 0.0533 ,"D"], -"N15" => [ 7699.4603 , 0.0002 ,"D"], -"O15" => [ 7463.6915 , 0.0327 ,"D"], -"F15" => [ 6497.4597 , 0.9333 ,"D"], -"Ne15" => [ 4868.7285 , 4.4456 ,"D"], -"Be16" => [ 4285.2851 , 10.3623 ,"D"], -"B16" => [ 5507.3535 , 1.5354 ,"D"], -"C16" => [ 6922.0546 , 0.2236 ,"D"], -"N16" => [ 7373.7971 , 0.1438 ,"D"], -"O16" => [ 7976.2072 , 0.0002 ,"D"], -"F16" => [ 6964.0490 , 0.3353 ,"D"], -"Ne16" => [ 6083.1777 , 1.2800 ,"D"], -"B17" => [ 5269.6677 , 12.0061 ,"D"], -"C17" => [ 6558.0262 , 1.0215 ,"D"], -"N17" => [ 7286.2294 , 0.8824 ,"D"], -"O17" => [ 7750.7291 , 0.0002 ,"D"], -"F17" => [ 7542.3284 , 0.0146 ,"D"], -"Ne17" => [ 6640.4991 , 0.0208 ,"D"], -"Na17" => [ 5522.7653 , 3.5068 ,"D"], -"B18" => [ 4976.6306 , 11.3425 ,"D"], -"C18" => [ 6426.1321 , 1.6667 ,"D"], -"N18" => [ 7038.5627 , 1.0316 ,"D"], -"O18" => [ 7767.0981 , 0.0002 ,"D"], -"F18" => [ 7631.6383 , 0.0257 ,"D"], -"Ne18" => [ 7341.2577 , 0.0202 ,"D"], -"Na18" => [ 6202.2176 , 5.2156 ,"D"], -"B19" => [ 4719.6346 , 27.6507 ,"D"], -"C19" => [ 6118.2740 , 5.1784 ,"D"], -"N19" => [ 6948.5452 , 0.8634 ,"D"], -"O19" => [ 7566.4952 , 0.1388 ,"D"], -"F19" => [ 7779.0192 , 0.0002 ,"D"], -"Ne19" => [ 7567.3431 , 0.0084 ,"D"], -"Na19" => [ 6937.8864 , 0.5545 ,"D"], -"Mg19" => [ 5901.4992 , 3.1579 ,"D"], -"B20" => [ 4405.6529 , 27.3178 ,"D"], -"C20" => [ 5961.4356 , 11.5312 ,"D"], -"N20" => [ 6709.1717 , 3.9447 ,"D"], -"O20" => [ 7568.5707 , 0.0442 ,"D"], -"F20" => [ 7720.1351 , 0.0015 ,"D"], -"Ne20" => [ 8032.2412 , 0.0002 ,"D"], -"Na20" => [ 7298.5028 , 0.0554 ,"D"], -"Mg20" => [ 6728.0252 , 0.0931 ,"D"], -"B21" => [ 4152.5265 , 26.6031 ,"D"], -"C21" => [ 5674 , 28 ,"E"], -"N21" => [ 6609.0159 , 6.3832 ,"D"], -"O21" => [ 7389.3747 , 0.5714 ,"D"], -"F21" => [ 7738.2934 , 0.0857 ,"D"], -"Ne21" => [ 7971.7136 , 0.0018 ,"D"], -"Na21" => [ 7765.5581 , 0.0020 ,"D"], -"Mg21" => [ 7105.0317 , 0.0359 ,"D"], -"Al21" => [ 6297 , 29 ,"E"], -"C22" => [ 5421.0778 , 10.5223 ,"D"], -"N22" => [ 6378.5347 , 9.4445 ,"D"], -"O22" => [ 7364.8722 , 2.5873 ,"D"], -"F22" => [ 7624.2954 , 0.5636 ,"D"], -"Ne22" => [ 8080.4656 , 0.0008 ,"D"], -"Na22" => [ 7915.6624 , 0.0060 ,"D"], -"Mg22" => [ 7662.7645 , 0.0072 ,"D"], -"Al22" => [ 6782 , 18 ,"E"], -"Si22" => [ 6044 , 23 ,"E"], -"C23" => [ 5077 , 43 ,"E"], -"N23" => [ 6236.6721 , 18.2856 ,"D"], -"O23" => [ 7163.4856 , 5.2918 ,"D"], -"F23" => [ 7622.3447 , 1.4487 ,"D"], -"Ne23" => [ 7955.2561 , 0.0045 ,"D"], -"Na23" => [ 8111.4936 , 0.0002 ,"D"], -"Mg23" => [ 7901.1229 , 0.0014 ,"D"], -"Al23" => [ 7335.7275 , 0.0150 ,"D"], -"Si23" => [ 6554 , 22 ,"E"], -"N24" => [ 5887 , 17 ,"E"], -"O24" => [ 7039.6855 , 6.8698 ,"D"], -"F24" => [ 7463.5831 , 4.0696 ,"D"], -"Ne24" => [ 7993.3252 , 0.0214 ,"D"], -"Na24" => [ 8063.4882 , 0.0007 ,"D"], -"Mg24" => [ 8260.7103 , 0.0006 ,"D"], -"Al24" => [ 7649.5806 , 0.0095 ,"D"], -"Si24" => [ 7167.2329 , 0.8113 ,"D"], -"P24" => [ 6165 , 21 ,"E"], -"N25" => [ 5613 , 20 ,"E"], -"O25" => [ 6727.8058 , 6.6034 ,"D"], -"F25" => [ 7336.3065 , 3.8577 ,"D"], -"Ne25" => [ 7839.7994 , 1.1618 ,"D"], -"Na25" => [ 8101.3979 , 0.0480 ,"D"], -"Mg25" => [ 8223.5028 , 0.0019 ,"D"], -"Al25" => [ 8021.1366 , 0.0026 ,"D"], -"Si25" => [ 7480.1109 , 0.4000 ,"D"], -"P25" => [ 6794 , 16 ,"E"], -"O26" => [ 6497.4790 , 6.3442 ,"D"], -"F26" => [ 7082.2497 , 4.1164 ,"D"], -"Ne26" => [ 7751.9110 , 0.7088 ,"D"], -"Na26" => [ 8004.2013 , 0.1347 ,"D"], -"Mg26" => [ 8333.8711 , 0.0011 ,"D"], -"Al26" => [ 8149.7653 , 0.0026 ,"D"], 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=> [ 8403.8034 , 2.3288 ,"D"], -"Cr59" => [ 8568.5995 , 0.0114 ,"D"], -"Mn59" => [ 8680.9224 , 0.0395 ,"D"], -"Fe59" => [ 8754.7746 , 0.0056 ,"D"], -"Co59" => [ 8768.0379 , 0.0067 ,"D"], -"Ni59" => [ 8736.5912 , 0.0060 ,"D"], -"Cu59" => [ 8642.0027 , 0.0090 ,"D"], -"Zn59" => [ 8473.7802 , 0.0129 ,"D"], -"Ga59" => [ 8232 , 3 ,"E"], -"Ge59" => [ 7924 , 7 ,"E"], -"Ca60" => [ 7627 , 12 ,"E"], -"Sc60" => [ 7873 , 8 ,"E"], -"Ti60" => [ 8152.7858 , 4.0054 ,"D"], -"V60" => [ 8322.8751 , 3.0324 ,"D"], -"Cr60" => [ 8540.1876 , 0.0186 ,"D"], -"Mn60" => [ 8628.1392 , 0.0388 ,"D"], -"Fe60" => [ 8755.8539 , 0.0568 ,"D"], -"Co60" => [ 8746.7692 , 0.0067 ,"D"], -"Ni60" => [ 8780.7769 , 0.0059 ,"D"], -"Cu60" => [ 8665.6047 , 0.0269 ,"D"], -"Zn60" => [ 8583.0524 , 0.0091 ,"D"], -"Ga60" => [ 8327 , 3 ,"E"], -"Ge60" => [ 8113 , 5 ,"E"], -"As60" => [ 7735 , 7 ,"E"], -"Ca61" => [ 7503 , 13 ,"E"], -"Sc61" => [ 7794 , 10 ,"E"], -"Ti61" => [ 8058 , 5 ,"E"], -"V61" => [ 8271.0417 , 3.8511 ,"D"], -"Cr61" => [ 8460.1734 , 0.0305 ,"D"], -"Mn61" => [ 8598.9157 , 0.0382 ,"D"], -"Fe61" => [ 8703.7686 , 0.0428 ,"D"], -"Co61" => [ 8756.1510 , 0.0138 ,"D"], -"Ni61" => [ 8765.0281 , 0.0058 ,"D"], -"Cu61" => [ 8715.5148 , 0.0156 ,"D"], -"Zn61" => [ 8610.3098 , 0.2606 ,"D"], -"Ga61" => [ 8446.4313 , 0.6228 ,"D"], -"Ge61" => [ 8215 , 5 ,"E"], -"As61" => [ 7930 , 5 ,"E"], -"Sc62" => [ 7688 , 10 ,"E"], -"Ti62" => [ 7990 , 6 ,"E"], -"V62" => [ 8187.7565 , 4.2627 ,"D"], -"Cr62" => [ 8427.3871 , 0.0556 ,"D"], -"Mn62" => [ 8538.5002 , 0.1055 ,"D"], -"Fe62" => [ 8692.8831 , 0.0451 ,"D"], -"Co62" => [ 8721.3347 , 0.2996 ,"D"], -"Ni62" => [ 8794.5555 , 0.0069 ,"D"], -"Cu62" => [ 8718.0839 , 0.0103 ,"D"], -"Zn62" => [ 8679.3451 , 0.0099 ,"D"], -"Ga62" => [ 8518.6449 , 0.0103 ,"D"], -"Ge62" => [ 8347 , 2 ,"E"], -"As62" => [ 8049 , 5 ,"E"], -"Sc63" => [ 7603 , 11 ,"E"], -"Ti63" => [ 7891 , 8 ,"E"], -"V63" => [ 8130.7809 , 5.3968 ,"D"], -"Cr63" => [ 8347.5398 , 1.1533 ,"D"], -"Mn63" => [ 8505.1020 , 0.0591 ,"D"], 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=> [ 8680.9640 , 0.0191 ,"D"], -"As69" => [ 8611.8214 , 0.4638 ,"D"], -"Se69" => [ 8503.7082 , 0.0216 ,"D"], -"Br69" => [ 8344.9026 , 0.6087 ,"D"], -"Kr69" => [ 8129 , 4 ,"E"], -"Cr70" => [ 7884 , 9 ,"E"], -"Mn70" => [ 8084 , 7 ,"E"], -"Fe70" => [ 8308 , 4 ,"E"], -"Co70" => [ 8434.1980 , 0.1570 ,"D"], -"Ni70" => [ 8604.2917 , 0.0306 ,"D"], -"Cu70" => [ 8646.8655 , 0.0155 ,"D"], -"Zn70" => [ 8729.8086 , 0.0274 ,"D"], -"Ga70" => [ 8709.2808 , 0.0172 ,"D"], -"Ge70" => [ 8721.7028 , 0.0117 ,"D"], -"As70" => [ 8621.5541 , 0.0200 ,"D"], -"Se70" => [ 8576.0338 , 0.0226 ,"D"], -"Br70" => [ 8414.7964 , 0.2129 ,"D"], -"Kr70" => [ 8256 , 3 ,"E"], -"Mn71" => [ 8030 , 7 ,"E"], -"Fe71" => [ 8235 , 6 ,"E"], -"Co71" => [ 8398.7344 , 6.5497 ,"D"], -"Ni71" => [ 8543.1564 , 0.0315 ,"D"], -"Cu71" => [ 8635.0233 , 0.0210 ,"D"], -"Zn71" => [ 8689.0417 , 0.0374 ,"D"], -"Ga71" => [ 8717.6050 , 0.0114 ,"D"], -"Ge71" => [ 8703.3118 , 0.0115 ,"D"], -"As71" => [ 8663.9350 , 0.0586 ,"D"], -"Se71" => [ 8586.0606 , 0.0394 ,"D"], -"Br71" => [ 8481.4629 , 0.0761 ,"D"], -"Kr71" => [ 8327.1310 , 1.8136 ,"D"], -"Rb71" => [ 8118 , 6 ,"E"], -"Mn72" => [ 7955 , 8 ,"E"], -"Fe72" => [ 8195 , 7 ,"E"], -"Co72" => [ 8338 , 4 ,"E"], -"Ni72" => [ 8520.2118 , 0.0311 ,"D"], -"Cu72" => [ 8586.5256 , 0.0194 ,"D"], -"Zn72" => [ 8691.8053 , 0.0298 ,"D"], -"Ga72" => [ 8687.0893 , 0.0114 ,"D"], -"Ge72" => [ 8731.7459 , 0.0011 ,"D"], -"As72" => [ 8660.3786 , 0.0567 ,"D"], -"Se72" => [ 8644.4902 , 0.0272 ,"D"], -"Br72" => [ 8511.3126 , 0.0142 ,"D"], -"Kr72" => [ 8429.3193 , 0.1113 ,"D"], -"Rb72" => [ 8202 , 7 ,"E"], -"Mn73" => [ 7895 , 8 ,"E"], -"Fe73" => [ 8121 , 7 ,"E"], -"Co73" => [ 8302 , 4 ,"E"], -"Ni73" => [ 8457.6529 , 0.0332 ,"D"], -"Cu73" => [ 8568.5699 , 0.0266 ,"D"], -"Zn73" => [ 8648.3455 , 0.0255 ,"D"], -"Ga73" => [ 8693.8740 , 0.0230 ,"D"], -"Ge73" => [ 8705.0500 , 0.0008 ,"D"], -"As73" => [ 8689.6099 , 0.0528 ,"D"], -"Se73" => [ 8641.5591 , 0.1017 ,"D"], -"Br73" => [ 8568.0803 , 0.0923 ,"D"], -"Kr73" => [ 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0.0800 ,"D"], -"Sn108" => [ 8469.0273 , 0.0498 ,"D"], -"Sb108" => [ 8372.6666 , 0.0509 ,"D"], -"Te108" => [ 8303.7221 , 0.0501 ,"D"], -"I108" => [ 8176 , 1 ,"E"], -"Xe108" => [ 8074.8886 , 3.5139 ,"D"], -"Y109" => [ 8089 , 6 ,"E"], -"Zr109" => [ 8204 , 5 ,"E"], -"Nb109" => [ 8297.1307 , 3.9524 ,"D"], -"Mo109" => [ 8381.4163 , 0.1026 ,"D"], -"Tc109" => [ 8444.1796 , 0.0887 ,"D"], -"Ru109" => [ 8496.2280 , 0.0821 ,"D"], -"Rh109" => [ 8528.1404 , 0.0371 ,"D"], -"Pd109" => [ 8544.8825 , 0.0102 ,"D"], -"Ag109" => [ 8547.9155 , 0.0118 ,"D"], -"Cd109" => [ 8538.7646 , 0.0141 ,"D"], -"In109" => [ 8513.1027 , 0.0364 ,"D"], -"Sn109" => [ 8470.5183 , 0.0729 ,"D"], -"Sb109" => [ 8404.8161 , 0.0483 ,"D"], -"Te109" => [ 8319.3305 , 0.0402 ,"D"], -"I109" => [ 8220.0164 , 0.0617 ,"D"], -"Xe109" => [ 8107.3071 , 2.7533 ,"D"], -"Zr110" => [ 8171 , 5 ,"E"], -"Nb110" => [ 8255.2607 , 7.6213 ,"D"], -"Mo110" => [ 8359.2930 , 0.2202 ,"D"], -"Tc110" => [ 8411.2603 , 0.0863 ,"D"], -"Ru110" => [ 8486.3123 , 0.0811 ,"D"], -"Rh110" => [ 8504.2551 , 0.1619 ,"D"], -"Pd110" => [ 8547.1630 , 0.0056 ,"D"], -"Ag110" => [ 8532.1089 , 0.0117 ,"D"], -"Cd110" => [ 8551.2755 , 0.0035 ,"D"], -"In110" => [ 8508.9087 , 0.1050 ,"D"], -"Sn110" => [ 8496.0875 , 0.1252 ,"D"], -"Sb110" => [ 8412.6821 , 0.0542 ,"D"], -"Te110" => [ 8358.1160 , 0.0598 ,"D"], -"I110" => [ 8244.0767 , 0.5631 ,"D"], -"Xe110" => [ 8159.2808 , 0.9181 ,"D"], -"Zr111" => [ 8118 , 5 ,"E"], -"Nb111" => [ 8223 , 3 ,"E"], -"Mo111" => [ 8315.2932 , 0.1133 ,"D"], -"Tc111" => [ 8390.0906 , 0.0953 ,"D"], -"Ru111" => [ 8452.9582 , 0.0872 ,"D"], -"Rh111" => [ 8495.6267 , 0.0617 ,"D"], -"Pd111" => [ 8521.7498 , 0.0066 ,"D"], -"Ag111" => [ 8534.7878 , 0.0131 ,"D"], -"Cd111" => [ 8537.0801 , 0.0032 ,"D"], -"In111" => [ 8522.2824 , 0.0308 ,"D"], -"Sn111" => [ 8493.1310 , 0.0481 ,"D"], -"Sb111" => [ 8440.1203 , 0.0797 ,"D"], -"Te111" => [ 8367.7635 , 0.0579 ,"D"], -"I111" => [ 8282.9343 , 0.0428 ,"D"], -"Xe111" => [ 8182 , 1 ,"E"], -"Cs111" => [ 8070 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8506.8117 , 0.0139 ,"D"], -"Sb113" => [ 8465.2762 , 0.1521 ,"D"], -"Te113" => [ 8404.6366 , 0.2473 ,"D"], -"I113" => [ 8333.7528 , 0.0709 ,"D"], -"Xe113" => [ 8247.9277 , 0.0605 ,"D"], -"Cs113" => [ 8148.6230 , 0.0759 ,"D"], -"Ba113" => [ 8035 , 3 ,"E"], -"Nb114" => [ 8097 , 4 ,"E"], -"Mo114" => [ 8219 , 3 ,"E"], -"Tc114" => [ 8290.2599 , 3.7995 ,"D"], -"Ru114" => [ 8385.3351 , 0.0312 ,"D"], -"Rh114" => [ 8426.6221 , 0.6277 ,"D"], -"Pd114" => [ 8488.0056 , 0.0610 ,"D"], -"Ag114" => [ 8493.7786 , 0.0400 ,"D"], -"Cd114" => [ 8531.5135 , 0.0024 ,"D"], -"In114" => [ 8511.9742 , 0.0027 ,"D"], -"Sn114" => [ 8522.5671 , 0.0004 ,"D"], -"Sb114" => [ 8462.5191 , 0.1734 ,"D"], -"Te114" => [ 8432.7885 , 0.2143 ,"D"], -"I114" => [ 8344.7790 , 0.1757 ,"D"], -"Xe114" => [ 8289.2054 , 0.0981 ,"D"], -"Cs114" => [ 8173.5711 , 0.7462 ,"D"], -"Ba114" => [ 8089.6865 , 0.9007 ,"D"], -"Nb115" => [ 8061 , 4 ,"E"], -"Mo115" => [ 8173 , 3 ,"E"], -"Tc115" => [ 8264 , 2 ,"E"], -"Ru115" => [ 8346.8140 , 0.2188 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[ 8516.5341 , 0.0042 ,"D"], -"Sb118" => [ 8478.9156 , 0.0256 ,"D"], -"Te118" => [ 8469.6970 , 0.1551 ,"D"], -"I118" => [ 8406.1203 , 0.1675 ,"D"], -"Xe118" => [ 8374.9819 , 0.0880 ,"D"], -"Cs118" => [ 8286.4053 , 0.1081 ,"D"], -"Ba118" => [ 8227 , 2 ,"E"], -"La118" => [ 8114 , 3 ,"E"], -"Mo119" => [ 8019 , 3 ,"E"], -"Tc119" => [ 8126 , 4 ,"E"], -"Ru119" => [ 8220 , 3 ,"E"], -"Rh119" => [ 8303.3953 , 0.0783 ,"D"], -"Pd119" => [ 8368.9594 , 0.0693 ,"D"], -"Ag119" => [ 8423.2126 , 0.1236 ,"D"], -"Cd119" => [ 8461.4381 , 0.3168 ,"D"], -"In119" => [ 8486.1387 , 0.0614 ,"D"], -"Sn119" => [ 8499.4494 , 0.0061 ,"D"], -"Sb119" => [ 8487.9218 , 0.0588 ,"D"], -"Te119" => [ 8462.0785 , 0.0612 ,"D"], -"I119" => [ 8426.8924 , 0.1824 ,"D"], -"Xe119" => [ 8378.4420 , 0.0872 ,"D"], -"Cs119" => [ 8317.3347 , 0.1171 ,"D"], -"Ba119" => [ 8245.9287 , 1.6829 ,"D"], -"La119" => [ 8159 , 3 ,"E"], -"Ce119" => [ 8058 , 4 ,"E"], -"Tc120" => [ 8083 , 4 ,"E"], -"Ru120" => [ 8199 , 3 ,"E"], -"Rh120" => [ 8266 , 2 ,"E"], -"Pd120" => [ 8357.0817 , 0.0191 ,"D"], -"Ag120" => [ 8395.3281 , 0.0373 ,"D"], -"Cd120" => [ 8458.0240 , 0.0311 ,"D"], -"In120" => [ 8466.2575 , 0.3334 ,"D"], -"Sn120" => [ 8504.4880 , 0.0077 ,"D"], -"Sb120" => [ 8475.6300 , 0.0600 ,"D"], -"Te120" => [ 8476.9857 , 0.0146 ,"D"], -"I120" => [ 8423.6745 , 0.1258 ,"D"], -"Xe120" => [ 8404.0322 , 0.0985 ,"D"], -"Cs120" => [ 8328.4811 , 0.0831 ,"D"], -"Ba120" => [ 8280.2949 , 2.5014 ,"D"], -"La120" => [ 8179 , 2 ,"E"], -"Ce120" => [ 8108 , 4 ,"E"], -"Tc121" => [ 8054 , 4 ,"E"], -"Ru121" => [ 8156 , 3 ,"E"], -"Rh121" => [ 8245.2397 , 5.1194 ,"D"], -"Pd121" => [ 8320.8584 , 0.0277 ,"D"], -"Ag121" => [ 8382.3306 , 0.1001 ,"D"], -"Cd121" => [ 8430.9972 , 0.0161 ,"D"], -"In121" => [ 8463.8767 , 0.2266 ,"D"], -"Sn121" => [ 8485.1964 , 0.0081 ,"D"], -"Sb121" => [ 8482.0574 , 0.0207 ,"D"], -"Te121" => [ 8466.8641 , 0.2135 ,"D"], -"I121" => [ 8441.4111 , 0.0390 ,"D"], -"Xe121" => [ 8403.8326 , 0.0847 ,"D"], -"Cs121" => [ 8352.9152 , 0.1181 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, 0.0202 ,"D"], -"Sb123" => [ 8472.3196 , 0.0110 ,"D"], -"Te123" => [ 8465.5370 , 0.0110 ,"D"], -"I123" => [ 8449.1896 , 0.0300 ,"D"], -"Xe123" => [ 8420.9239 , 0.0775 ,"D"], -"Cs123" => [ 8380.3796 , 0.0985 ,"D"], -"Ba123" => [ 8330.2086 , 0.0985 ,"D"], -"La123" => [ 8267 , 2 ,"E"], -"Ce123" => [ 8193 , 2 ,"E"], -"Pr123" => [ 8104 , 3 ,"E"], -"Ru124" => [ 8065 , 5 ,"E"], -"Rh124" => [ 8148 , 3 ,"E"], -"Pd124" => [ 8252 , 2 ,"E"], -"Ag124" => [ 8308.8958 , 2.0283 ,"D"], -"Cd124" => [ 8387.0179 , 0.0210 ,"D"], -"In124" => [ 8414.3243 , 0.2465 ,"D"], -"Sn124" => [ 8467.3997 , 0.0106 ,"D"], -"Sb124" => [ 8456.1517 , 0.0110 ,"D"], -"Te124" => [ 8473.2705 , 0.0109 ,"D"], -"I124" => [ 8441.4807 , 0.0185 ,"D"], -"Xe124" => [ 8437.6138 , 0.0110 ,"D"], -"Cs124" => [ 8383.5114 , 0.0738 ,"D"], -"Ba124" => [ 8355.8209 , 0.1008 ,"D"], -"La124" => [ 8278.2926 , 0.4570 ,"D"], -"Ce124" => [ 8229 , 2 ,"E"], -"Pr124" => [ 8128 , 3 ,"E"], -"Nd124" => [ 8054 , 4 ,"E"], -"Ru125" => [ 8023 , 2 ,"E"], -"Rh125" => [ 8124 , 4 ,"E"], -"Pd125" => [ 8215 , 3 ,"E"], -"Ag125" => [ 8293.3151 , 3.4652 ,"D"], -"Cd125" => [ 8357.6815 , 0.0231 ,"D"], -"In125" => [ 8407.9365 , 0.0142 ,"D"], -"Sn125" => [ 8445.5285 , 0.0106 ,"D"], -"Sb125" => [ 8458.1612 , 0.0201 ,"D"], -"Te125" => [ 8458.0361 , 0.0108 ,"D"], -"I125" => [ 8450.2911 , 0.0108 ,"D"], -"Xe125" => [ 8430.9390 , 0.0113 ,"D"], -"Cs125" => [ 8399.8033 , 0.0619 ,"D"], -"Ba125" => [ 8358.1784 , 0.0879 ,"D"], -"La125" => [ 8304.6438 , 0.2080 ,"D"], -"Ce125" => [ 8242 , 2 ,"E"], -"Pr125" => [ 8167 , 2 ,"E"], -"Nd125" => [ 8080 , 3 ,"E"], -"Rh126" => [ 8087 , 4 ,"E"], -"Pd126" => [ 8197 , 3 ,"E"], -"Ag126" => [ 8261 , 2 ,"E"], -"Cd126" => [ 8346.7393 , 0.0183 ,"D"], -"In126" => [ 8384.6067 , 0.0333 ,"D"], -"Sn126" => [ 8443.5227 , 0.0848 ,"D"], -"Sb126" => [ 8440.3136 , 0.2528 ,"D"], -"Te126" => [ 8463.2397 , 0.0107 ,"D"], -"I126" => [ 8439.9379 , 0.0300 ,"D"], -"Xe126" => [ 8443.5375 , 0.0003 ,"D"], -"Cs126" => [ 8399.2673 , 0.0822 ,"D"], 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-"Sn128" => [ 8416.9749 , 0.1381 ,"D"], -"Sb128" => [ 8420.7724 , 0.1468 ,"D"], -"Te128" => [ 8448.7536 , 0.0055 ,"D"], -"I128" => [ 8432.8309 , 0.0283 ,"D"], -"Xe128" => [ 8443.3008 , 0.0003 ,"D"], -"Cs128" => [ 8406.4953 , 0.0420 ,"D"], -"Ba128" => [ 8395.9878 , 0.0126 ,"D"], -"La128" => [ 8337.1904 , 0.4254 ,"D"], -"Ce128" => [ 8306.9259 , 0.2183 ,"D"], -"Pr128" => [ 8228.9141 , 0.2329 ,"D"], -"Nd128" => [ 8177 , 2 ,"E"], -"Pm128" => [ 8075 , 2 ,"E"], -"Sm128" => [ 7998 , 4 ,"E"], -"Pd129" => [ 8086 , 5 ,"E"], -"Ag129" => [ 8188 , 3 ,"E"], -"Cd129" => [ 8269.5311 , 0.0412 ,"D"], -"In129" => [ 8338.7590 , 0.0153 ,"D"], -"Sn129" => [ 8392.8161 , 0.1339 ,"D"], -"Sb129" => [ 8418.0598 , 0.1645 ,"D"], -"Te129" => [ 8430.4098 , 0.0055 ,"D"], -"I129" => [ 8435.9908 , 0.0244 ,"D"], -"Xe129" => [ 8431.3904 , 0.0003 ,"D"], -"Cs129" => [ 8416.0465 , 0.0353 ,"D"], -"Ba129" => [ 8391.0811 , 0.0814 ,"D"], -"La129" => [ 8356.0449 , 0.1655 ,"D"], -"Ce129" => [ 8310.9411 , 0.2166 ,"D"], -"Pr129" => [ 8254.3808 , 0.2311 ,"D"], -"Nd129" => [ 8191 , 2 ,"E"], -"Pm129" => [ 8114 , 2 ,"E"], -"Sm129" => [ 8023 , 4 ,"E"], -"Pd130" => [ 8046 , 2 ,"E"], -"Ag130" => [ 8142 , 3 ,"E"], -"Cd130" => [ 8252.5868 , 0.1720 ,"D"], -"In130" => [ 8314.1760 , 0.0138 ,"D"], -"Sn130" => [ 8386.8170 , 0.0144 ,"D"], -"Sb130" => [ 8397.3641 , 0.1093 ,"D"], -"Te130" => [ 8430.3251 , 0.0003 ,"D"], -"I130" => [ 8421.1011 , 0.0243 ,"D"], -"Xe130" => [ 8437.7314 , 0.0003 ,"D"], -"Cs130" => [ 8408.7848 , 0.0643 ,"D"], -"Ba130" => [ 8405.5130 , 0.0022 ,"D"], -"La130" => [ 8356.1919 , 0.1996 ,"D"], -"Ce130" => [ 8333.2164 , 0.2150 ,"D"], -"Pr130" => [ 8263.7565 , 0.4944 ,"D"], -"Nd130" => [ 8222.5136 , 0.2150 ,"D"], -"Pm130" => [ 8131 , 2 ,"E"], -"Sm130" => [ 8065 , 3 ,"E"], -"Eu130" => [ 7950 , 4 ,"E"], -"Pd131" => [ 7993 , 2 ,"E"], -"Ag131" => [ 8102 , 4 ,"E"], -"Cd131" => [ 8206.1204 , 0.1469 ,"D"], -"In131" => [ 8297.9544 , 0.0168 ,"D"], -"Sn131" => [ 8362.5183 , 0.0276 ,"D"], -"Sb131" => [ 8392.5525 , 0.0159 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7803.5522 , 0.1111 ,"D"], -"Rn204" => [ 7780.5743 , 0.0365 ,"D"], -"Fr204" => [ 7734.6931 , 0.1205 ,"D"], -"Ra204" => [ 7704.1238 , 0.0437 ,"D"], -"Ir205" => [ 7805 , 2 ,"E"], -"Pt205" => [ 7836 , 1 ,"E"], -"Au205" => [ 7860 , 1 ,"E"], -"Hg205" => [ 7874.7325 , 0.0178 ,"D"], -"Tl205" => [ 7878.3946 , 0.0060 ,"D"], -"Pb205" => [ 7874.3313 , 0.0056 ,"D"], -"Bi205" => [ 7857.3218 , 0.0235 ,"D"], -"Po205" => [ 7836.2168 , 0.0491 ,"D"], -"At205" => [ 7810.2694 , 0.0588 ,"D"], -"Rn205" => [ 7780.7226 , 0.0248 ,"D"], -"Fr205" => [ 7745.6870 , 0.0382 ,"D"], -"Ra205" => [ 7707.1698 , 0.1111 ,"D"], -"Ac205" => [ 7662.8519 , 0.2894 ,"D"], -"Pt206" => [ 7820 , 1 ,"E"], -"Au206" => [ 7840 , 1 ,"E"], -"Hg206" => [ 7869.1723 , 0.0992 ,"D"], -"Tl206" => [ 7871.7219 , 0.0062 ,"D"], -"Pb206" => [ 7875.3620 , 0.0056 ,"D"], -"Bi206" => [ 7853.3249 , 0.0371 ,"D"], -"Po206" => [ 7840.5973 , 0.0195 ,"D"], -"At206" => [ 7808.8904 , 0.0657 ,"D"], -"Rn206" => [ 7789.0417 , 0.0417 ,"D"], -"Fr206" => [ 7746.9621 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0.0326 ,"D"], -"Bi213" => [ 7791.0217 , 0.0239 ,"D"], -"Po213" => [ 7794.0240 , 0.0143 ,"D"], -"At213" => [ 7790.0036 , 0.0230 ,"D"], -"Rn213" => [ 7782.1824 , 0.0158 ,"D"], -"Fr213" => [ 7768.4543 , 0.0221 ,"D"], -"Ra213" => [ 7746.4726 , 0.0461 ,"D"], -"Ac213" => [ 7715.5908 , 0.0548 ,"D"], -"Th213" => [ 7683.8470 , 0.0433 ,"D"], -"Pa213" => [ 7644.8027 , 0.2684 ,"D"], -"Hg214" => [ 7724 , 2 ,"E"], -"Tl214" => [ 7745 , 1 ,"E"], -"Pb214" => [ 7772.3955 , 0.0092 ,"D"], -"Bi214" => [ 7773.4955 , 0.0524 ,"D"], -"Po214" => [ 7785.1163 , 0.0068 ,"D"], -"At214" => [ 7776.3632 , 0.0186 ,"D"], -"Rn214" => [ 7777.1023 , 0.0429 ,"D"], -"Fr214" => [ 7757.7393 , 0.0398 ,"D"], -"Ra214" => [ 7749.1719 , 0.0245 ,"D"], -"Ac214" => [ 7715.8874 , 0.0633 ,"D"], -"Th214" => [ 7692.3173 , 0.0498 ,"D"], -"Pa214" => [ 7647.7037 , 0.3795 ,"D"], -"Hg215" => [ 7701 , 2 ,"E"], -"Tl215" => [ 7730 , 1 ,"E"], -"Pb215" => [ 7752.7381 , 0.2450 ,"D"], -"Bi215" => [ 7761.7177 , 0.0262 ,"D"], -"Po215" => [ 7768.1768 , 0.0099 ,"D"], -"At215" => [ 7767.8627 , 0.0308 ,"D"], -"Rn215" => [ 7763.8164 , 0.0283 ,"D"], -"Fr215" => [ 7753.2607 , 0.0329 ,"D"], -"Ra215" => [ 7739.3249 , 0.0335 ,"D"], -"Ac215" => [ 7719.4137 , 0.0577 ,"D"], -"Th215" => [ 7693.0266 , 0.0295 ,"D"], -"Pa215" => [ 7657.3733 , 0.3835 ,"D"], -"U215" => [ 7620.7821 , 0.4844 ,"D"], -"Hg216" => [ 7685 , 2 ,"E"], -"Tl216" => [ 7709 , 1 ,"E"], -"Pb216" => [ 7740 , 1 ,"E"], -"Bi216" => [ 7743.4996 , 0.0518 ,"D"], -"Po216" => [ 7758.8205 , 0.0084 ,"D"], -"At216" => [ 7753.0024 , 0.0166 ,"D"], -"Rn216" => [ 7758.6553 , 0.0267 ,"D"], -"Fr216" => [ 7742.4513 , 0.0193 ,"D"], -"Ra216" => [ 7737.3458 , 0.0371 ,"D"], -"Ac216" => [ 7711.2319 , 0.0427 ,"D"], -"Th216" => [ 7697.6617 , 0.0514 ,"D"], -"Pa216" => [ 7659.2006 , 0.1141 ,"D"], -"U216" => [ 7631.3072 , 0.1301 ,"D"], -"Tl217" => [ 7693 , 2 ,"E"], -"Pb217" => [ 7719 , 1 ,"E"], -"Bi217" => [ 7731.8491 , 0.0816 ,"D"], -"Po217" => [ 7741.3614 , 0.0302 ,"D"], -"At217" => [ 7744.6172 , 0.0230 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,"E"], -"Am223" => [ 7547 , 1 ,"E"], -"Bi224" => [ 7616 , 2 ,"E"], -"Po224" => [ 7644 , 1 ,"E"], -"At224" => [ 7650.7354 , 0.0998 ,"D"], -"Rn224" => [ 7670.7514 , 0.0438 ,"D"], -"Fr224" => [ 7670.3680 , 0.0499 ,"D"], -"Ra224" => [ 7679.9236 , 0.0081 ,"D"], -"Ac224" => [ 7670.1438 , 0.0183 ,"D"], -"Th224" => [ 7667.7162 , 0.0429 ,"D"], -"Pa224" => [ 7646.9612 , 0.0339 ,"D"], -"U224" => [ 7635.0742 , 0.0681 ,"D"], -"Np224" => [ 7603.5032 , 0.1291 ,"D"], -"Pu224" => [ 7586 , 1 ,"E"], -"Am224" => [ 7546 , 2 ,"E"], -"Po225" => [ 7626 , 1 ,"E"], -"At225" => [ 7641 , 1 ,"E"], -"Rn225" => [ 7654.3581 , 0.0495 ,"D"], -"Fr225" => [ 7662.9412 , 0.0532 ,"D"], -"Ra225" => [ 7667.5866 , 0.0115 ,"D"], -"Ac225" => [ 7665.6906 , 0.0211 ,"D"], -"Th225" => [ 7659.2229 , 0.0226 ,"D"], -"Pa225" => [ 7646.6504 , 0.3639 ,"D"], -"U225" => [ 7629.7717 , 0.0442 ,"D"], -"Np225" => [ 7607.4231 , 0.4072 ,"D"], -"Pu225" => [ 7583 , 1 ,"E"], -"Am225" => [ 7553 , 2 ,"E"], -"Po226" => [ 7614 , 2 ,"E"], -"At226" => [ 7624 , 1 ,"E"], -"Rn226" => [ 7646.4108 , 0.0464 ,"D"], -"Fr226" => [ 7648.3768 , 0.0276 ,"D"], -"Ra226" => [ 7661.9636 , 0.0085 ,"D"], -"Ac226" => [ 7655.6628 , 0.0137 ,"D"], -"Th226" => [ 7657.1195 , 0.0198 ,"D"], -"Pa226" => [ 7641.1093 , 0.0496 ,"D"], -"U226" => [ 7631.9166 , 0.0490 ,"D"], -"Np226" => [ 7604.1714 , 0.4516 ,"D"], -"Pu226" => [ 7588 , 1 ,"E"], -"Am226" => [ 7552 , 1 ,"E"], -"Po227" => [ 7596 , 2 ,"E"], -"At227" => [ 7613 , 1 ,"E"], -"Rn227" => [ 7630.0508 , 0.0621 ,"D"], -"Fr227" => [ 7640.7162 , 0.0260 ,"D"], -"Ra227" => [ 7648.3048 , 0.0086 ,"D"], -"Ac227" => [ 7650.7084 , 0.0085 ,"D"], -"Th227" => [ 7647.4591 , 0.0092 ,"D"], -"Pa227" => [ 7639.4945 , 0.0320 ,"D"], -"U227" => [ 7626.2918 , 0.0375 ,"D"], -"Np227" => [ 7607.2771 , 0.3392 ,"D"], -"Pu227" => [ 7585 , 0 ,"E"], -"Am227" => [ 7558 , 1 ,"E"], -"At228" => [ 7596 , 2 ,"E"], -"Rn228" => [ 7621.6457 , 0.0775 ,"D"], -"Fr228" => [ 7626.3689 , 0.0295 ,"D"], -"Ra228" => [ 7642.4289 , 0.0088 ,"D"], -"Ac228" => [ 7639.1973 , 0.0092 ,"D"], -"Th228" => [ 7645.0807 , 0.0079 ,"D"], -"Pa228" => [ 7632.2076 , 0.0190 ,"D"], -"U228" => [ 7627.4763 , 0.0591 ,"D"], -"Np228" => [ 7604 , 0 ,"E"], -"Pu228" => [ 7590.4039 , 0.1024 ,"D"], -"Am228" => [ 7557 , 1 ,"E"], -"At229" => [ 7585 , 2 ,"E"], -"Rn229" => [ 7605.6227 , 0.0569 ,"D"], -"Fr229" => [ 7618.3380 , 0.0218 ,"D"], -"Ra229" => [ 7628.4862 , 0.0674 ,"D"], -"Ac229" => [ 7633.2446 , 0.0529 ,"D"], -"Th229" => [ 7634.6510 , 0.0105 ,"D"], -"Pa229" => [ 7629.8752 , 0.0143 ,"D"], -"U229" => [ 7620.7218 , 0.0259 ,"D"], -"Np229" => [ 7605.9921 , 0.4418 ,"D"], -"Pu229" => [ 7586.8834 , 0.2648 ,"D"], -"Am229" => [ 7562.5697 , 0.4644 ,"D"], -"Rn230" => [ 7595 , 1 ,"E"], -"Fr230" => [ 7603.7052 , 0.0284 ,"D"], -"Ra230" => [ 7621.9144 , 0.0448 ,"D"], -"Ac230" => [ 7621.4604 , 0.0689 ,"D"], -"Th230" => [ 7630.9974 , 0.0053 ,"D"], -"Pa230" => [ 7621.8958 , 0.0132 ,"D"], -"U230" => [ 7620.9227 , 0.0196 ,"D"], -"Np230" => [ 7601.7751 , 0.2392 ,"D"], -"Pu230" => [ 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=> [ 7523.9527 , 0.0045 ,"D"], -[ 97 , 147 ] => [ 7511.4759 , 0.0590 ,"D"], -[ 98 , 146 ] => [ 7505.1373 , 0.0107 ,"D"], -[ 99 , 145 ] => [ 7483 , 1 ,"E"], -[ 100 , 144 ] => [ 7468 , 1 ,"E"], -[ 101 , 143 ] => [ 7438 , 2 ,"E"], -[ 93 , 152 ] => [ 7506 , 1 ,"E"], -[ 94 , 151 ] => [ 7513.2822 , 0.0556 ,"D"], -[ 95 , 150 ] => [ 7515.3043 , 0.0077 ,"D"], -[ 96 , 149 ] => [ 7515.7677 , 0.0047 ,"D"], -[ 97 , 148 ] => [ 7509.2714 , 0.0073 ,"D"], -[ 98 , 147 ] => [ 7499.6644 , 0.0099 ,"D"], -[ 99 , 146 ] => [ 7485 , 1 ,"E"], -[ 100 , 145 ] => [ 7465 , 1 ,"E"], -[ 101 , 144 ] => [ 7441 , 1 ,"E"], -[ 94 , 152 ] => [ 7506.5401 , 0.0609 ,"D"], -[ 95 , 151 ] => [ 7505 , 0 ,"E"], -[ 96 , 150 ] => [ 7511.4716 , 0.0062 ,"D"], -[ 97 , 149 ] => [ 7502.8035 , 0.2440 ,"D"], -[ 98 , 148 ] => [ 7499.1220 , 0.0062 ,"D"], -[ 99 , 147 ] => [ 7480.7849 , 0.3655 ,"D"], -[ 100 , 146 ] => [ 7467.9608 , 0.0556 ,"D"], -[ 101 , 145 ] => [ 7441 , 1 ,"E"], -[ 94 , 153 ] => [ 7493 , 1 ,"E"], -[ 95 , 152 ] => [ 7499 , 0 ,"E"], -[ 96 , 151 ] => [ 7501.9318 , 0.0154 ,"D"], -[ 97 , 150 ] => [ 7498.9408 , 0.0210 ,"D"], -[ 98 , 149 ] => [ 7493.2638 , 0.0580 ,"D"], -[ 99 , 148 ] => [ 7480.1005 , 0.0787 ,"D"], -[ 100 , 147 ] => [ 7464 , 1 ,"E"], -[ 101 , 146 ] => [ 7444 , 1 ,"E"], -[ 95 , 153 ] => [ 7487 , 1 ,"E"], -[ 96 , 152 ] => [ 7496.7291 , 0.0095 ,"D"], -[ 97 , 151 ] => [ 7490.5975 , 0.2018 ,"D"], -[ 98 , 150 ] => [ 7491.0440 , 0.0207 ,"D"], -[ 99 , 149 ] => [ 7476 , 0 ,"E"], -[ 100 , 148 ] => [ 7465.9451 , 0.0343 ,"D"], -[ 101 , 147 ] => [ 7442 , 1 ,"E"], -[ 102 , 146 ] => [ 7424 , 1 ,"E"], -[ 95 , 154 ] => [ 7479 , 1 ,"E"], -[ 96 , 153 ] => [ 7485.5510 , 0.0095 ,"D"], -[ 97 , 152 ] => [ 7486.0410 , 0.0050 ,"D"], -[ 98 , 151 ] => [ 7483.3954 , 0.0048 ,"D"], -[ 99 , 150 ] => [ 7474 , 0 ,"E"], -[ 100 , 149 ] => [ 7461.8649 , 0.0249 ,"D"], -[ 101 , 148 ] => [ 7444.0169 , 0.6603 ,"D"], -[ 102 , 147 ] => [ 7422 , 1 ,"E"], -[ 96 , 154 ] => [ 7478.9385 , 0.0411 ,"D"], -[ 97 , 153 ] => [ 7475.9594 , 0.0116 ,"D"], -[ 98 , 152 ] => [ 7479.9567 , 0.0062 ,"D"], -[ 99 , 151 ] => [ 7469 , 0 ,"E"], -[ 100 , 150 ] => [ 7462.0905 , 0.0316 ,"D"], -[ 101 , 149 ] => [ 7441.6533 , 0.3637 ,"D"], -[ 102 , 148 ] => [ 7426 , 1 ,"E"], -[ 96 , 155 ] => [ 7466.7233 , 0.0904 ,"D"], -[ 97 , 154 ] => [ 7469.2637 , 0.0428 ,"D"], -[ 98 , 153 ] => [ 7470.5014 , 0.0155 ,"D"], -[ 99 , 152 ] => [ 7465.8842 , 0.0211 ,"D"], -[ 100 , 151 ] => [ 7457.0013 , 0.0569 ,"D"], -[ 101 , 150 ] => [ 7441.9005 , 0.0754 ,"D"], -[ 102 , 149 ] => [ 7423 , 1 ,"E"], -[ 103 , 148 ] => [ 7400 , 1 ,"E"], -[ 96 , 156 ] => [ 7460 , 1 ,"E"], -[ 97 , 155 ] => [ 7459 , 1 ,"E"], -[ 98 , 154 ] => [ 7465.3474 , 0.0094 ,"D"], -[ 99 , 153 ] => [ 7457.2428 , 0.1986 ,"D"], -[ 100 , 152 ] => [ 7456.0351 , 0.0207 ,"D"], -[ 101 , 151 ] => [ 7438.4444 , 0.3622 ,"D"], -[ 102 , 150 ] => [ 7425.7992 , 0.0369 ,"D"], -[ 103 , 149 ] => [ 7400 , 1 ,"E"], -[ 97 , 156 ] => [ 7451 , 1 ,"E"], -[ 98 , 155 ] => [ 7454.8297 , 0.0168 ,"D"], -[ 99 , 154 ] => [ 7452.8879 , 0.0049 ,"D"], -[ 100 , 153 ] => [ 7448.4712 , 0.0061 ,"D"], -[ 101 , 152 ] => [ 7438 , 0 ,"E"], -[ 102 , 151 ] => [ 7422.4719 , 0.0273 ,"D"], -[ 103 , 150 ] => [ 7402.9180 , 0.6503 ,"D"], -[ 104 , 149 ] => [ 7380 , 2 ,"E"], -[ 97 , 157 ] => [ 7440 , 1 ,"E"], -[ 98 , 156 ] => [ 7449.2259 , 0.0451 ,"D"], -[ 99 , 155 ] => [ 7443.5759 , 0.0116 ,"D"], -[ 100 , 154 ] => [ 7444.7936 , 0.0073 ,"D"], -[ 101 , 153 ] => [ 7432 , 0 ,"E"], -[ 102 , 152 ] => [ 7423.5909 , 0.0380 ,"D"], -[ 103 , 151 ] => [ 7401.1306 , 0.3595 ,"D"], -[ 104 , 150 ] => [ 7384 , 1 ,"E"], -[ 98 , 157 ] => [ 7438 , 1 ,"E"], -[ 99 , 156 ] => [ 7437.8216 , 0.0424 ,"D"], -[ 100 , 155 ] => [ 7435.8860 , 0.0154 ,"D"], -[ 101 , 154 ] => [ 7428.7333 , 0.0218 ,"D"], -[ 102 , 153 ] => [ 7417.9403 , 0.0551 ,"D"], -[ 103 , 152 ] => [ 7402.5767 , 0.0694 ,"D"], -[ 104 , 151 ] => [ 7382 , 1 ,"E"], -[ 105 , 150 ] => [ 7359 , 1 ,"E"], -[ 98 , 158 ] => [ 7432 , 1 ,"E"], -[ 99 , 157 ] => [ 7428 , 0 ,"E"], -[ 100 , 156 ] => [ 7431.7888 , 0.0118 ,"D"], -[ 101 , 155 ] => [ 7421 , 0 ,"E"], -[ 102 , 154 ] => [ 7416.5429 , 0.0295 ,"D"], -[ 103 , 153 ] => [ 7398.1605 , 0.3238 ,"D"], -[ 104 , 152 ] => [ 7385.4349 , 0.0697 ,"D"], -[ 105 , 151 ] => [ 7359 , 1 ,"E"], -[ 99 , 158 ] => [ 7422 , 2 ,"E"], -[ 100 , 157 ] => [ 7422.1942 , 0.0169 ,"D"], -[ 101 , 156 ] => [ 7417.5845 , 0.0061 ,"D"], -[ 102 , 155 ] => [ 7409.6587 , 0.0241 ,"D"], -[ 103 , 154 ] => [ 7397 , 0 ,"E"], -[ 104 , 153 ] => [ 7381.7053 , 0.0421 ,"D"], -[ 105 , 152 ] => [ 7361.9767 , 0.6406 ,"D"], -[ 99 , 159 ] => [ 7412 , 2 ,"E"], -[ 100 , 158 ] => [ 7418 , 1 ,"E"], -[ 101 , 157 ] => [ 7409.6615 , 0.0135 ,"D"], -[ 102 , 156 ] => [ 7407 , 0 ,"E"], -[ 103 , 155 ] => [ 7392 , 0 ,"E"], -[ 104 , 154 ] => [ 7382.5257 , 0.0624 ,"D"], -[ 105 , 153 ] => [ 7359.4803 , 0.3560 ,"D"], -[ 106 , 152 ] => [ 7342 , 2 ,"E"], -[ 100 , 159 ] => [ 7407 , 1 ,"E"], -[ 101 , 158 ] => [ 7405 , 0 ,"E"], -[ 102 , 157 ] => [ 7399.9714 , 0.0246 ,"D"], -[ 103 , 156 ] => [ 7390 , 0 ,"E"], -[ 104 , 155 ] => [ 7377 , 0 ,"E"], -[ 105 , 154 ] => [ 7360.3626 , 0.2189 ,"D"], -[ 106 , 153 ] => [ 7340 , 1 ,"E"], -[ 100 , 160 ] => [ 7402 , 2 ,"E"], -[ 101 , 159 ] => [ 7396 , 1 ,"E"], -[ 102 , 158 ] => [ 7397 , 1 ,"E"], -[ 103 , 157 ] => [ 7383 , 0 ,"E"], -[ 104 , 156 ] => [ 7377 , 1 ,"E"], -[ 105 , 155 ] => [ 7357 , 0 ,"E"], -[ 106 , 154 ] => [ 7342.5632 , 0.0790 ,"D"], -[ 107 , 153 ] => [ 7314 , 1 ,"E"], -[ 101 , 160 ] => [ 7391 , 2 ,"E"], -[ 102 , 159 ] => [ 7388 , 1 ,"E"], -[ 103 , 158 ] => [ 7381 , 1 ,"E"], -[ 104 , 157 ] => [ 7371.3858 , 0.2516 ,"D"], -[ 105 , 156 ] => [ 7357 , 0 ,"E"], -[ 106 , 155 ] => [ 7339.7710 , 0.0709 ,"D"], -[ 107 , 154 ] => [ 7317.3313 , 0.6889 ,"D"], -[ 101 , 161 ] => [ 7382 , 2 ,"E"], -[ 102 , 160 ] => [ 7385 , 1 ,"E"], -[ 103 , 159 ] => [ 7374 , 1 ,"E"], -[ 104 , 158 ] => [ 7370 , 1 ,"E"], -[ 105 , 157 ] => [ 7352 , 1 ,"E"], -[ 106 , 156 ] => [ 7341.1736 , 0.0846 ,"D"], -[ 107 , 155 ] => [ 7315.7331 , 0.3552 ,"D"], -[ 102 , 161 ] => [ 7376 , 2 ,"E"], -[ 103 , 160 ] => [ 7371 , 1 ,"E"], -[ 104 , 159 ] => [ 7364 , 1 ,"E"], -[ 105 , 158 ] => [ 7352 , 1 ,"E"], -[ 106 , 157 ] => [ 7337 , 0 ,"E"], -[ 107 , 156 ] => [ 7318 , 1 ,"E"], -[ 108 , 155 ] => [ 7295 , 1 ,"E"], -[ 102 , 162 ] => [ 7371 , 2 ,"E"], -[ 103 , 161 ] => [ 7363 , 2 ,"E"], -[ 104 , 160 ] => [ 7361 , 1 ,"E"], -[ 105 , 159 ] => [ 7346 , 1 ,"E"], -[ 106 , 158 ] => [ 7338 , 1 ,"E"], -[ 107 , 157 ] => [ 7315 , 1 ,"E"], -[ 108 , 156 ] => [ 7298.3762 , 0.1094 ,"D"], -[ 103 , 162 ] => [ 7359 , 2 ,"E"], -[ 104 , 161 ] => [ 7354 , 1 ,"E"], -[ 105 , 160 ] => [ 7345 , 1 ,"E"], -[ 106 , 159 ] => [ 7333 , 1 ,"E"], -[ 107 , 158 ] => [ 7316 , 1 ,"E"], -[ 108 , 157 ] => [ 7296.2474 , 0.0904 ,"D"], -[ 109 , 156 ] => [ 7272 , 2 ,"E"], -[ 103 , 163 ] => [ 7349 , 2 ,"E"], -[ 104 , 162 ] => [ 7351 , 2 ,"E"], -[ 105 , 161 ] => [ 7339 , 1 ,"E"], -[ 106 , 160 ] => [ 7332 , 1 ,"E"], -[ 107 , 159 ] => [ 7313 , 1 ,"E"], -[ 108 , 158 ] => [ 7298.2611 , 0.1019 ,"D"], -[ 109 , 157 ] => [ 7270.7598 , 0.3627 ,"D"], -[ 104 , 163 ] => [ 7342 , 2 ,"E"], -[ 105 , 162 ] => [ 7337 , 1 ,"E"], -[ 106 , 161 ] => [ 7327 , 1 ,"E"], -[ 107 , 160 ] => [ 7313 , 1 ,"E"], -[ 108 , 159 ] => [ 7295 , 0 ,"E"], -[ 109 , 158 ] => [ 7273 , 2 ,"E"], -[ 110 , 157 ] => [ 7248 , 1 ,"E"], -[ 104 , 164 ] => [ 7337 , 2 ,"E"], -[ 105 , 163 ] => [ 7328 , 2 ,"E"], -[ 106 , 162 ] => [ 7326 , 2 ,"E"], -[ 107 , 161 ] => [ 7309 , 1 ,"E"], -[ 108 , 160 ] => [ 7297 , 1 ,"E"], -[ 109 , 159 ] => [ 7271 , 1 ,"E"], -[ 110 , 158 ] => [ 7252 , 1 ,"E"], -[ 105 , 164 ] => [ 7323 , 2 ,"E"], -[ 106 , 163 ] => [ 7318 , 1 ,"E"], -[ 107 , 162 ] => [ 7309 , 1 ,"E"], -[ 108 , 161 ] => [ 7294 , 0 ,"E"], -[ 109 , 160 ] => [ 7274 , 1 ,"E"], -[ 110 , 159 ] => [ 7250.1551 , 0.1167 ,"D"], -[ 105 , 165 ] => [ 7314 , 2 ,"E"], -[ 106 , 164 ] => [ 7314 , 2 ,"E"], -[ 107 , 163 ] => [ 7301 , 1 ,"E"], -[ 108 , 162 ] => [ 7295 , 1 ,"E"], -[ 109 , 161 ] => [ 7271 , 1 ,"E"], -[ 110 , 160 ] => [ 7253.7634 , 0.1455 ,"D"], -[ 106 , 165 ] => [ 7305 , 2 ,"E"], -[ 107 , 164 ] => [ 7298 , 1 ,"E"], -[ 108 , 163 ] => [ 7288 , 1 ,"E"], -[ 109 , 162 ] => [ 7273 , 1 ,"E"], -[ 110 , 161 ] => [ 7252 , 0 ,"E"], -[ 106 , 166 ] => [ 7301 , 3 ,"E"], -[ 107 , 165 ] => [ 7290 , 2 ,"E"], -[ 108 , 164 ] => [ 7286 , 2 ,"E"], -[ 109 , 163 ] => [ 7267 , 2 ,"E"], -[ 110 , 162 ] => [ 7255 , 2 ,"E"], -[ 111 , 161 ] => [ 7227 , 1 ,"E"], -[ 106 , 167 ] => [ 7292 , 1 ,"E"], -[ 107 , 166 ] => [ 7286 , 2 ,"E"], -[ 108 , 165 ] => [ 7279 , 1 ,"E"], -[ 109 , 164 ] => [ 7265 , 2 ,"E"], -[ 110 , 163 ] => [ 7250 , 1 ,"E"], -[ 111 , 162 ] => [ 7230 , 1 ,"E"], -[ 107 , 167 ] => [ 7278 , 2 ,"E"], -[ 108 , 166 ] => [ 7276 , 2 ,"E"], -[ 109 , 165 ] => [ 7259 , 1 ,"E"], -[ 110 , 164 ] => [ 7249 , 1 ,"E"], -[ 111 , 163 ] => [ 7227 , 1 ,"E"], -[ 107 , 168 ] => [ 7273 , 2 ,"E"], -[ 108 , 167 ] => [ 7268 , 2 ,"E"], -[ 109 , 166 ] => [ 7257 , 1 ,"E"], -[ 110 , 165 ] => [ 7243 , 1 ,"E"], -[ 111 , 164 ] => [ 7227 , 2 ,"E"], -[ 107 , 169 ] => [ 7265 , 2 ,"E"], -[ 108 , 168 ] => [ 7265 , 3 ,"E"], -[ 109 , 167 ] => [ 7250 , 2 ,"E"], -[ 110 , 166 ] => [ 7243 , 2 ,"E"], -[ 111 , 165 ] => [ 7223 , 2 ,"E"], -[ 112 , 164 ] => [ 7209 , 2 ,"E"], -[ 107 , 170 ] => [ 7260 , 2 ,"E"], -[ 108 , 169 ] => [ 7256 , 2 ,"E"], -[ 109 , 168 ] => [ 7247 , 2 ,"E"], -[ 110 , 167 ] => [ 7237 , 1 ,"E"], -[ 111 , 166 ] => [ 7222 , 2 ,"E"], -[ 112 , 165 ] => [ 7205 , 1 ,"E"], -[ 107 , 171 ] => [ 7251 , 1 ,"E"], -[ 108 , 170 ] => [ 7252 , 1 ,"E"], -[ 109 , 169 ] => [ 7240 , 2 ,"E"], -[ 110 , 168 ] => [ 7236 , 2 ,"E"], -[ 111 , 167 ] => [ 7218 , 1 ,"E"], -[ 112 , 166 ] => [ 7206 , 2 ,"E"], -[ 113 , 165 ] => [ 7181 , 1 ,"E"], -[ 108 , 171 ] => [ 7243 , 2 ,"E"], -[ 109 , 170 ] => [ 7237 , 2 ,"E"], -[ 110 , 169 ] => [ 7229 , 2 ,"E"], -[ 111 , 168 ] => [ 7216 , 2 ,"E"], -[ 112 , 167 ] => [ 7202 , 1 ,"E"], -[ 113 , 166 ] => [ 7183 , 2 ,"E"], -[ 108 , 172 ] => [ 7239 , 2 ,"E"], -[ 109 , 171 ] => [ 7229 , 2 ,"E"], -[ 110 , 170 ] => [ 7227 , 3 ,"E"], -[ 111 , 169 ] => [ 7212 , 2 ,"E"], -[ 112 , 168 ] => [ 7202 , 2 ,"E"], -[ 113 , 167 ] => [ 7180 , 1 ,"E"], -[ 109 , 172 ] => [ 7225 , 2 ,"E"], -[ 110 , 171 ] => [ 7220 , 2 ,"E"], -[ 111 , 170 ] => [ 7209 , 3 ,"E"], -[ 112 , 169 ] => [ 7197 , 1 ,"E"], -[ 113 , 168 ] => [ 7181 , 1 ,"E"], -[ 109 , 173 ] => [ 7218 , 2 ,"E"], -[ 110 , 172 ] => [ 7217 , 1 ,"E"], -[ 111 , 171 ] => [ 7204 , 2 ,"E"], -[ 112 , 170 ] => [ 7197 , 2 ,"E"], -[ 113 , 169 ] => [ 7177 , 1 ,"E"], -[ 110 , 173 ] => [ 7210 , 2 ,"E"], -[ 111 , 172 ] => [ 7201 , 2 ,"E"], -[ 112 , 171 ] => [ 7192 , 2 ,"E"], -[ 113 , 170 ] => [ 7177 , 2 ,"E"], -[ 110 , 174 ] => [ 7207 , 2 ,"E"], -[ 111 , 173 ] => [ 7195 , 2 ,"E"], -[ 112 , 172 ] => [ 7191 , 3 ,"E"], -[ 113 , 171 ] => [ 7173 , 2 ,"E"], -[ 114 , 170 ] => [ 7163 , 2 ,"E"], -[ 111 , 174 ] => [ 7192 , 2 ,"E"], -[ 112 , 173 ] => [ 7185 , 2 ,"E"], -[ 113 , 172 ] => [ 7172 , 3 ,"E"], -[ 114 , 171 ] => [ 7159 , 1 ,"E"], -[ 111 , 175 ] => [ 7185 , 2 ,"E"], -[ 112 , 174 ] => [ 7183 , 2 ,"E"], -[ 113 , 173 ] => [ 7168 , 2 ,"E"], -[ 114 , 172 ] => [ 7159 , 2 ,"E"], -[ 112 , 175 ] => [ 7176 , 2 ,"E"], -[ 113 , 174 ] => [ 7166 , 2 ,"E"], -[ 114 , 173 ] => [ 7155 , 2 ,"E"], -[ 115 , 172 ] => [ 7139 , 2 ,"E"], -[ 112 , 176 ] => [ 7174 , 2 ,"E"], -[ 113 , 175 ] => [ 7160 , 2 ,"E"], -[ 114 , 174 ] => [ 7154 , 3 ,"E"], -[ 115 , 173 ] => [ 7135 , 2 ,"E"], -[ 113 , 176 ] => [ 7158 , 2 ,"E"], -[ 114 , 175 ] => [ 7149 , 2 ,"E"], -[ 115 , 174 ] => [ 7135 , 3 ,"E"], -[ 116 , 173 ] => [ 7119 , 2 ,"E"], -[ 113 , 177 ] => [ 7152 , 2 ,"E"], -[ 114 , 176 ] => [ 7147 , 2 ,"E"], -[ 115 , 175 ] => [ 7131 , 2 ,"E"], -[ 116 , 174 ] => [ 7120 , 2 ,"E"], -[ 114 , 177 ] => [ 7141 , 2 ,"E"], -[ 115 , 176 ] => [ 7129 , 3 ,"E"], -[ 116 , 175 ] => [ 7116 , 2 ,"E"], -[ 117 , 174 ] => [ 7098 , 2 ,"E"], -[ 115 , 177 ] => [ 7124 , 2 ,"E"], -[ 116 , 176 ] => [ 7116 , 3 ,"E"], -[ 117 , 175 ] => [ 7095 , 2 ,"E"], -[ 116 , 177 ] => [ 7111 , 2 ,"E"], -[ 117 , 176 ] => [ 7095 , 3 ,"E"], -[ 118 , 175 ] => [ 7078 , 2 ,"E"], -[ 117 , 177 ] => [ 7092 , 2 ,"E"], -[ 118 , 176 ] => [ 7079 , 2 ,"E"], -[ 118 , 177 ] => [ 7076 , 2 ,"E"], +ame2020data = Dict( +"n1" => AMEdata(0.0,0.0,true,0.0,0.0,true), [0,1] => AMEdata(0.0,0.0,true,0.0,0.0,true), +"H1" => AMEdata(0.0,0.0,true,NaN ,NaN ,true), [1,0] => AMEdata(0.0,0.0,true,NaN ,NaN ,true), +"H2" => AMEdata(1112.2831,0.0002,true,2224.5662,0.0004,true), [1,1] => AMEdata(1112.2831,0.0002,true,2224.5662,0.0004,true), +"H3" => AMEdata(2827.2654,0.0003,true,6257.2301,0.0004,true), [1,2] => AMEdata(2827.2654,0.0003,true,6257.2301,0.0004,true), +"He3" => AMEdata(2572.68044,0.00015,true,NaN ,NaN ,true), [2,1] => AMEdata(2572.68044,0.00015,true,NaN ,NaN ,true), +"Li3" => AMEdata(-2267,667,false,NaN ,NaN ,true), [3,0] => AMEdata(-2267,667,false,NaN ,NaN ,true), +"H4" => AMEdata(1720.4491,25.0000,true,-1600.0000,100.0000,true), [1,3] => AMEdata(1720.4491,25.0000,true,-1600.0000,100.0000,true), +"He4" => AMEdata(7073.9156,0.0002,true,20577.6211,0.0005,true), [2,2] => AMEdata(7073.9156,0.0002,true,20577.6211,0.0005,true), +"Li4" => AMEdata(1153.7603,53.0330,true,11415,2011,false), [3,1] => AMEdata(1153.7603,53.0330,true,11415,2011,false), +"H5" => AMEdata(1336.3592,17.8885,true,-200.0000,134.1641,true), [1,4] => AMEdata(1336.3592,17.8885,true,-200.0000,134.1641,true), +"He5" => AMEdata(5512.1325,4.0000,true,-735.0000,20.0000,true), [2,3] => AMEdata(5512.1325,4.0000,true,-735.0000,20.0000,true), +"Li5" => AMEdata(5266.1325,10.0000,true,21715.6211,217.9449,true), [3,2] => AMEdata(5266.1325,10.0000,true,21715.6211,217.9449,true), +"Be5" => AMEdata(18,401,false,NaN ,NaN ,true), [4,1] => AMEdata(18,401,false,NaN ,NaN ,true), +"H6" => AMEdata(961.6395,42.3545,true,-911.9594,269.4075,true), [1,5] => AMEdata(961.6395,42.3545,true,-911.9594,269.4075,true), +"He6" => AMEdata(4878.5199,0.0089,true,1710.4569,20.0001,true), [2,4] => AMEdata(4878.5199,0.0089,true,1710.4569,20.0001,true), +"Li6" => AMEdata(5332.3312,0.0003,true,5663.3245,50.0000,true), [3,3] => AMEdata(5332.3312,0.0003,true,5663.3245,50.0000,true), +"Be6" => AMEdata(4487.2478,0.9080,true,26835,2003,false), [4,2] => AMEdata(4487.2478,0.9080,true,26835,2003,false), +"B6" => AMEdata(-467,334,false,NaN ,NaN ,true), [5,1] => AMEdata(-467,334,false,NaN ,NaN ,true), +"H7" => AMEdata(940,143,false,812,1036,false), [1,6] => AMEdata(940,143,false,812,1036,false), +"He7" => AMEdata(4123.0578,1.0799,true,-409.7143,7.5593,true), [2,5] => AMEdata(4123.0578,1.0799,true,-409.7143,7.5593,true), +"Li7" => AMEdata(5606.4401,0.0006,true,7251.0939,0.0045,true), [3,4] => AMEdata(5606.4401,0.0006,true,7251.0939,0.0045,true), +"Be7" => AMEdata(5371.5487,0.0101,true,10677.3542,5.4482,true), [4,3] => AMEdata(5371.5487,0.0101,true,10677.3542,5.4482,true), +"B7" => AMEdata(3558.7055,3.5929,true,27715,2003,false), [5,2] => AMEdata(3558.7055,3.5929,true,27715,2003,false), +"He8" => AMEdata(3924.5210,0.0111,true,2534.7627,7.5600,true), [2,6] => AMEdata(3924.5210,0.0111,true,2534.7627,7.5600,true), +"Li8" => AMEdata(5159.7124,0.0059,true,2032.6182,0.0472,true), [3,5] => AMEdata(5159.7124,0.0059,true,2032.6182,0.0472,true), +"Be8" => AMEdata(7062.4356,0.0044,true,18898.6440,0.0792,true), [4,4] => AMEdata(7062.4356,0.0044,true,18898.6440,0.0792,true), +"B8" => AMEdata(4717.1551,0.1250,true,12826.3018,25.1702,true), [5,3] => AMEdata(4717.1551,0.1250,true,12826.3018,25.1702,true), +"C8" => AMEdata(3101.5242,2.2804,true,NaN ,NaN ,true), [6,2] => AMEdata(3101.5242,2.2804,true,NaN ,NaN ,true), +"He9" => AMEdata(3349.0380,5.2018,true,-1254.8254,46.8165,true), [2,7] => AMEdata(3349.0380,5.2018,true,-1254.8254,46.8165,true), +"Li9" => AMEdata(5037.7685,0.0207,true,4062.2175,0.1922,true), [3,6] => AMEdata(5037.7685,0.0207,true,4062.2175,0.1922,true), +"Be9" => AMEdata(6462.6693,0.0085,true,1664.5388,0.0843,true), [4,5] => AMEdata(6462.6693,0.0085,true,1664.5388,0.0843,true), +"B9" => AMEdata(6257.0713,0.1003,true,18576.4012,1.3470,true), [5,4] => AMEdata(6257.0713,0.1003,true,18576.4012,1.3470,true), +"C9" => AMEdata(4337.4233,0.2374,true,14224.6160,18.3677,true), [6,3] => AMEdata(4337.4233,0.2374,true,14224.6160,18.3677,true), +"He10" => AMEdata(2995.1340,9.2848,true,-190.0023,103.9830,true), [2,8] => AMEdata(2995.1340,9.2848,true,-190.0023,103.9830,true), +"Li10" => AMEdata(4531.3512,1.2721,true,-26.4045,12.7200,true), [3,7] => AMEdata(4531.3512,1.2721,true,-26.4045,12.7200,true), +"Be10" => AMEdata(6497.6306,0.0081,true,6812.2824,0.0519,true), [4,6] => AMEdata(6497.6306,0.0081,true,6812.2824,0.0519,true), +"B10" => AMEdata(6475.0835,0.0015,true,8437.1932,0.9027,true), [5,5] => AMEdata(6475.0835,0.0015,true,8437.1932,0.9027,true), +"C10" => AMEdata(6032.0426,0.0070,true,21283.6164,2.1378,true), [6,4] => AMEdata(6032.0426,0.0070,true,21283.6164,2.1378,true), +"N10" => AMEdata(3643.6724,40.0000,true,NaN ,NaN ,true), [7,3] => AMEdata(3643.6724,40.0000,true,NaN ,NaN ,true), +"Li11" => AMEdata(4155.3817,0.0559,true,395.6871,12.7362,true), [3,8] => AMEdata(4155.3817,0.0559,true,395.6871,12.7362,true), +"Be11" => AMEdata(5952.5402,0.0216,true,501.6358,0.2511,true), [4,7] => AMEdata(5952.5402,0.0216,true,501.6358,0.2511,true), +"B11" => AMEdata(6927.7323,0.0011,true,11454.2206,0.0192,true), [5,6] => AMEdata(6927.7323,0.0011,true,11454.2206,0.0192,true), +"C11" => AMEdata(6676.4563,0.0054,true,13120.5940,0.0922,true), [6,5] => AMEdata(6676.4563,0.0054,true,13120.5940,0.0922,true), +"N11" => AMEdata(5358.4023,0.4546,true,22505.7016,400.0313,true), [7,4] => AMEdata(5358.4023,0.4546,true,22505.7016,400.0313,true), +"O11" => AMEdata(3162.4372,5.4580,true,NaN ,NaN ,true), [8,3] => AMEdata(3162.4372,5.4580,true,NaN ,NaN ,true), +"Li12" => AMEdata(3791.5999,2.5005,true,-210.0000,30.0000,true), [3,9] => AMEdata(3791.5999,2.5005,true,-210.0000,30.0000,true), +"Be12" => AMEdata(5720.7223,0.1590,true,3170.7254,1.9233,true), [4,8] => AMEdata(5720.7223,0.1590,true,3170.7254,1.9233,true), +"B12" => AMEdata(6631.2237,0.1101,true,3369.6283,1.3215,true), [5,7] => AMEdata(6631.2237,0.1101,true,3369.6283,1.3215,true), +"C12" => AMEdata(7680.1446,0.0002,true,18720.7151,0.0596,true), [6,6] => AMEdata(7680.1446,0.0002,true,18720.7151,0.0596,true), +"N12" => AMEdata(6170.1100,0.0833,true,15098.8939,5.0995,true), [7,5] => AMEdata(6170.1100,0.0833,true,15098.8939,5.0995,true), +"O12" => AMEdata(4881.9755,1.0000,true,23796.8964,61.2256,true), [8,4] => AMEdata(4881.9755,1.0000,true,23796.8964,61.2256,true), +"Li13" => AMEdata(3507.6307,5.3848,true,100.0000,76.1577,true), [3,10] => AMEdata(3507.6307,5.3848,true,100.0000,76.1577,true), +"Be13" => AMEdata(5241.4359,0.7831,true,-510.0000,10.0000,true), [4,9] => AMEdata(5241.4359,0.7831,true,-510.0000,10.0000,true), +"B13" => AMEdata(6496.4194,0.0769,true,4878.7679,1.6572,true), [5,8] => AMEdata(6496.4194,0.0769,true,4878.7679,1.6572,true), +"C13" => AMEdata(7469.8495,0.0002,true,4946.3087,0.0005,true), [6,7] => AMEdata(7469.8495,0.0002,true,4946.3087,0.0005,true), +"N13" => AMEdata(7238.8634,0.0207,true,20063.9051,1.0356,true), [7,6] => AMEdata(7238.8634,0.0207,true,20063.9051,1.0356,true), +"O13" => AMEdata(5811.7636,0.7328,true,16969.2213,15.3217,true), [8,5] => AMEdata(5811.7636,0.7328,true,16969.2213,15.3217,true), +"F13" => AMEdata(4297,38,false,NaN ,NaN ,true), [9,4] => AMEdata(4297,38,false,NaN ,NaN ,true), +"Be14" => AMEdata(4993.8973,9.4461,true,1775.8951,132.6364,true), [4,10] => AMEdata(4993.8973,9.4461,true,1775.8951,132.6364,true), +"B14" => AMEdata(6101.6451,1.5152,true,969.5802,21.2369,true), [5,9] => AMEdata(6101.6451,1.5152,true,969.5802,21.2369,true), +"C14" => AMEdata(7520.3198,0.0004,true,8176.4341,0.0038,true), [6,8] => AMEdata(7520.3198,0.0004,true,8176.4341,0.0038,true), +"N14" => AMEdata(7475.6148,0.0002,true,10553.3823,0.2695,true), [7,7] => AMEdata(7475.6148,0.0002,true,10553.3823,0.2695,true), +"O14" => AMEdata(7052.2783,0.0018,true,23178.9686,9.5263,true), [8,6] => AMEdata(7052.2783,0.0018,true,23178.9686,9.5263,true), +"F14" => AMEdata(5285.2091,2.9371,true,18137,502,false), [9,5] => AMEdata(5285.2091,2.9371,true,18137,502,false), +"Be15" => AMEdata(4540.9708,11.0532,true,-1800.0000,100.0000,true), [4,11] => AMEdata(4540.9708,11.0532,true,-1800.0000,100.0000,true), +"B15" => AMEdata(5880.0438,1.4019,true,2777.6245,29.8701,true), [5,10] => AMEdata(5880.0438,1.4019,true,2777.6245,29.8701,true), +"C15" => AMEdata(7100.1696,0.0533,true,1218.0662,0.8000,true), [6,9] => AMEdata(7100.1696,0.0533,true,1218.0662,0.8000,true), +"N15" => AMEdata(7699.4603,0.0002,true,10833.2968,0.0008,true), [7,8] => AMEdata(7699.4603,0.0002,true,10833.2968,0.0008,true), +"O15" => AMEdata(7463.6915,0.0327,true,13223.4770,0.4908,true), [8,7] => AMEdata(7463.6915,0.0327,true,13223.4770,0.4908,true), +"F15" => AMEdata(6497.4597,0.9333,true,23468.9686,43.4368,true), [9,6] => AMEdata(6497.4597,0.9333,true,23468.9686,43.4368,true), +"Ne15" => AMEdata(4868.7285,4.4456,true,NaN ,NaN ,true), [10,5] => AMEdata(4868.7285,4.4456,true,NaN ,NaN ,true), +"Be16" => AMEdata(4285.2851,10.3623,true,450.0000,141.4214,true), [4,12] => AMEdata(4285.2851,10.3623,true,450.0000,141.4214,true), +"B16" => AMEdata(5507.3535,1.5354,true,-83.0012,14.6047,true), [5,11] => AMEdata(5507.3535,1.5354,true,-83.0012,14.6047,true), +"C16" => AMEdata(6922.0546,0.2236,true,4250.3301,3.6661,true), [6,10] => AMEdata(6922.0546,0.2236,true,4250.3301,3.6661,true), +"N16" => AMEdata(7373.7971,0.1438,true,2488.8490,2.3014,true), [7,9] => AMEdata(7373.7971,0.1438,true,2488.8490,2.3014,true), +"O16" => AMEdata(7976.2072,0.0002,true,15663.9424,0.4902,true), [8,8] => AMEdata(7976.2072,0.0002,true,15663.9424,0.4902,true), +"F16" => AMEdata(6964.0490,0.3353,true,13962.8884,14.9925,true), [9,7] => AMEdata(6964.0490,0.3353,true,13962.8884,14.9925,true), +"Ne16" => AMEdata(6083.1777,1.2800,true,24299.9167,69.7580,true), [10,6] => AMEdata(6083.1777,1.2800,true,24299.9167,69.7580,true), +"B17" => AMEdata(5269.6677,12.0061,true,1466.6951,205.5768,true), [5,12] => AMEdata(5269.6677,12.0061,true,1466.6951,205.5768,true), +"C17" => AMEdata(6558.0262,1.0215,true,733.5717,17.7296,true), [6,11] => AMEdata(6558.0262,1.0215,true,733.5717,17.7296,true), +"N17" => AMEdata(7286.2294,0.8824,true,5885.1465,15.1755,true), [7,10] => AMEdata(7286.2294,0.8824,true,5885.1465,15.1755,true), +"O17" => AMEdata(7750.7291,0.0002,true,4143.0801,0.0008,true), [8,9] => AMEdata(7750.7291,0.0002,true,4143.0801,0.0008,true), +"F17" => AMEdata(7542.3284,0.0146,true,16794.7986,5.3699,true), [9,8] => AMEdata(7542.3284,0.0146,true,16794.7986,5.3699,true), +"Ne17" => AMEdata(6640.4991,0.0208,true,15557.6411,20.4831,true), [10,7] => AMEdata(6640.4991,0.0208,true,15557.6411,20.4831,true), +"Na17" => AMEdata(5522.7653,3.5068,true,NaN ,NaN ,true), [11,6] => AMEdata(5522.7653,3.5068,true,NaN ,NaN ,true), +"B18" => AMEdata(4976.6306,11.3425,true,-5.0000,5.0000,true), [5,13] => AMEdata(4976.6306,11.3425,true,-5.0000,5.0000,true), +"C18" => AMEdata(6426.1321,1.6667,true,4183.9319,34.6632,true), [6,12] => AMEdata(6426.1321,1.6667,true,4183.9319,34.6632,true), +"N18" => AMEdata(7038.5627,1.0316,true,2828.2294,23.8711,true), [7,11] => AMEdata(7038.5627,1.0316,true,2828.2294,23.8711,true), +"O18" => AMEdata(7767.0981,0.0002,true,8045.3702,0.0010,true), [8,10] => AMEdata(7767.0981,0.0002,true,8045.3702,0.0010,true), +"F18" => AMEdata(7631.6383,0.0257,true,9149.9069,0.5254,true), [9,9] => AMEdata(7631.6383,0.0257,true,9149.9069,0.5254,true), +"Ne18" => AMEdata(7341.2577,0.0202,true,19254.1527,0.5071,true), [10,8] => AMEdata(7341.2577,0.0202,true,19254.1527,0.5071,true), +"Na18" => AMEdata(6202.2176,5.2156,true,17752.9059,111.2102,true), [11,7] => AMEdata(6202.2176,5.2156,true,17752.9059,111.2102,true), +"B19" => AMEdata(4719.6346,27.6507,true,93.7073,563.6393,true), [5,14] => AMEdata(4719.6346,27.6507,true,93.7073,563.6393,true), +"C19" => AMEdata(6118.2740,5.1784,true,576.8292,93.7043,true), [6,13] => AMEdata(6118.2740,5.1784,true,576.8292,93.7043,true), +"N19" => AMEdata(6948.5452,0.8634,true,5328.2305,24.7772,true), [7,12] => AMEdata(6948.5452,0.8634,true,5328.2305,24.7772,true), +"O19" => AMEdata(7566.4952,0.1388,true,3955.6439,2.6370,true), [8,11] => AMEdata(7566.4952,0.1388,true,3955.6439,2.6370,true), +"F19" => AMEdata(7779.0192,0.0002,true,10431.8757,0.4633,true), [9,10] => AMEdata(7779.0192,0.0002,true,10431.8757,0.4633,true), +"Ne19" => AMEdata(7567.3431,0.0084,true,11636.8819,0.3965,true), [10,9] => AMEdata(7567.3431,0.0084,true,11636.8819,0.3965,true), +"Na19" => AMEdata(6937.8864,0.5545,true,20179.9254,94.4705,true), [11,8] => AMEdata(6937.8864,0.5545,true,20179.9254,94.4705,true), +"Mg19" => AMEdata(5901.4992,3.1579,true,NaN ,NaN ,true), [12,7] => AMEdata(5901.4992,3.1579,true,NaN ,NaN ,true), +"B20" => AMEdata(4405.6529,27.3178,true,-1560.0000,150.0000,true), [5,15] => AMEdata(4405.6529,27.3178,true,-1560.0000,150.0000,true), +"C20" => AMEdata(5961.4356,11.5312,true,2981.5058,250.7354,true), [6,14] => AMEdata(5961.4356,11.5312,true,2981.5058,250.7354,true), +"N20" => AMEdata(6709.1717,3.9447,true,2161.0753,80.5814,true), [7,13] => AMEdata(6709.1717,3.9447,true,2161.0753,80.5814,true), +"O20" => AMEdata(7568.5707,0.0442,true,7608.0042,2.7815,true), [8,12] => AMEdata(7568.5707,0.0442,true,7608.0042,2.7815,true), +"F20" => AMEdata(7720.1351,0.0015,true,6601.3362,0.0297,true), [9,11] => AMEdata(7720.1351,0.0015,true,6601.3362,0.0297,true), +"Ne20" => AMEdata(8032.2412,0.0002,true,16865.3038,0.1601,true), [10,10] => AMEdata(8032.2412,0.0002,true,16865.3038,0.1601,true), +"Na20" => AMEdata(7298.5028,0.0554,true,14150.2140,10.5934,true), [11,9] => AMEdata(7298.5028,0.0554,true,14150.2140,10.5934,true), +"Mg20" => AMEdata(6728.0252,0.0931,true,22432.0181,60.0300,true), [12,8] => AMEdata(6728.0252,0.0931,true,22432.0181,60.0300,true), +"B21" => AMEdata(4152.5265,26.6031,true,-910.0000,242.0744,true), [5,16] => AMEdata(4152.5265,26.6031,true,-910.0000,242.0744,true), +"C21" => AMEdata(5674,28,false,-68,639,false), [6,15] => AMEdata(5674,28,false,-68,639,false), +"N21" => AMEdata(6609.0159,6.3832,true,4605.9005,155.5414,true), [7,14] => AMEdata(6609.0159,6.3832,true,4605.9005,155.5414,true), +"O21" => AMEdata(7389.3747,0.5714,true,3805.4560,12.0326,true), [8,13] => AMEdata(7389.3747,0.5714,true,3805.4560,12.0326,true), +"F21" => AMEdata(7738.2934,0.0857,true,8101.4601,1.8002,true), [9,12] => AMEdata(7738.2934,0.0857,true,8101.4601,1.8002,true), +"Ne21" => AMEdata(7971.7136,0.0018,true,6761.1623,0.0385,true), [10,11] => AMEdata(7971.7136,0.0018,true,6761.1623,0.0385,true), +"Na21" => AMEdata(7765.5581,0.0020,true,17106.6639,1.1098,true), [11,10] => AMEdata(7765.5581,0.0020,true,17106.6639,1.1098,true), +"Mg21" => AMEdata(7105.0317,0.0359,true,14645.1614,2.0100,true), [12,9] => AMEdata(7105.0317,0.0359,true,14645.1614,2.0100,true), +"Al21" => AMEdata(6297,29,false,NaN ,NaN ,true), [13,8] => AMEdata(6297,29,false,NaN ,NaN ,true), +"C22" => AMEdata(5421.0778,10.5223,true,103,640,false), [6,16] => AMEdata(5421.0778,10.5223,true,103,640,false), +"N22" => AMEdata(6378.5347,9.4445,true,1538.4289,247.2672,true), [7,15] => AMEdata(6378.5347,9.4445,true,1538.4289,247.2672,true), +"O22" => AMEdata(7364.8722,2.5873,true,6850.3198,58.1722,true), [8,14] => AMEdata(7364.8722,2.5873,true,6850.3198,58.1722,true), +"F22" => AMEdata(7624.2954,0.5636,true,5230.3370,12.5290,true), [9,13] => AMEdata(7624.2954,0.5636,true,5230.3370,12.5290,true), +"Ne22" => AMEdata(8080.4656,0.0008,true,10364.2574,0.0424,true), [10,12] => AMEdata(8080.4656,0.0008,true,10364.2574,0.0424,true), +"Na22" => AMEdata(7915.6624,0.0060,true,11067.8522,0.1384,true), [11,11] => AMEdata(7915.6624,0.0060,true,11067.8522,0.1384,true), +"Mg22" => AMEdata(7662.7645,0.0072,true,19375.1551,0.7711,true), [12,10] => AMEdata(7662.7645,0.0072,true,19375.1551,0.7711,true), +"Al22" => AMEdata(6782,18,false,16960,721,false), [13,9] => AMEdata(6782,18,false,16960,721,false), +"Si22" => AMEdata(6044,23,false,NaN ,NaN ,true), [14,8] => AMEdata(6044,23,false,NaN ,NaN ,true), +"C23" => AMEdata(5077,43,false,-2488,1023,false), [6,17] => AMEdata(5077,43,false,-2488,1023,false), +"N23" => AMEdata(6236.6721,18.2856,true,3115.6936,469.0960,true), [7,16] => AMEdata(6236.6721,18.2856,true,3115.6936,469.0960,true), +"O23" => AMEdata(7163.4856,5.2918,true,2732.9795,134.3643,true), [8,15] => AMEdata(7163.4856,5.2918,true,2732.9795,134.3643,true), +"F23" => AMEdata(7622.3447,1.4487,true,7579.4305,35.5526,true), [9,14] => AMEdata(7622.3447,1.4487,true,7579.4305,35.5526,true), +"Ne23" => AMEdata(7955.2561,0.0045,true,5200.6473,0.1029,true), [10,13] => AMEdata(7955.2561,0.0045,true,5200.6473,0.1029,true), +"Na23" => AMEdata(8111.4936,0.0002,true,12419.7801,0.1318,true), [11,12] => AMEdata(8111.4936,0.0002,true,12419.7801,0.1318,true), +"Mg23" => AMEdata(7901.1229,0.0014,true,13145.0063,0.1624,true), [12,11] => AMEdata(7901.1229,0.0014,true,13145.0063,0.1624,true), +"Al23" => AMEdata(7335.7275,0.0150,true,19525,401,false), [13,10] => AMEdata(7335.7275,0.0150,true,19525,401,false), +"Si23" => AMEdata(6554,22,false,17762,707,false), [14,9] => AMEdata(6554,22,false,17762,707,false), +"N24" => AMEdata(5887,17,false,-2146,581,false), [7,17] => AMEdata(5887,17,false,-2146,581,false), +"O24" => AMEdata(7039.6855,6.8698,true,4192.2843,204.9326,true), [8,16] => AMEdata(7039.6855,6.8698,true,4192.2843,204.9326,true), +"F24" => AMEdata(7463.5831,4.0696,true,3812.0656,103.1976,true), [9,15] => AMEdata(7463.5831,4.0696,true,3812.0656,103.1976,true), +"Ne24" => AMEdata(7993.3252,0.0214,true,8868.9154,0.5226,true), [10,14] => AMEdata(7993.3252,0.0214,true,8868.9154,0.5226,true), +"Na24" => AMEdata(8063.4882,0.0007,true,6959.3653,0.0165,true), [11,13] => AMEdata(8063.4882,0.0007,true,6959.3653,0.0165,true), +"Mg24" => AMEdata(8260.7103,0.0006,true,16531.2216,0.0343,true), [12,12] => AMEdata(8260.7103,0.0006,true,16531.2216,0.0343,true), +"Al24" => AMEdata(7649.5806,0.0095,true,14868.2013,0.4132,true), [13,11] => AMEdata(7649.5806,0.0095,true,14868.2013,0.4132,true), +"Si24" => AMEdata(7167.2329,0.8113,true,21276,501,false), [14,10] => AMEdata(7167.2329,0.8113,true,21276,501,false), +"P24" => AMEdata(6165,21,false,NaN ,NaN ,true), [15,9] => AMEdata(6165,21,false,NaN ,NaN ,true), +"N25" => AMEdata(5613,20,false,-973,643,false), [7,18] => AMEdata(5613,20,false,-973,643,false), +"O25" => AMEdata(6727.8058,6.6034,true,-757.3077,8.3205,true), [8,17] => AMEdata(6727.8058,6.6034,true,-757.3077,8.3205,true), +"F25" => AMEdata(7336.3065,3.8577,true,4281.6671,137.2612,true), [9,16] => AMEdata(7336.3065,3.8577,true,4281.6671,137.2612,true), +"Ne25" => AMEdata(7839.7994,1.1618,true,4155.1786,29.0499,true), [10,15] => AMEdata(7839.7994,1.1618,true,4155.1786,29.0499,true), +"Na25" => AMEdata(8101.3979,0.0480,true,9011.2310,1.2001,true), [11,14] => AMEdata(8101.3979,0.0480,true,9011.2310,1.2001,true), +"Mg25" => AMEdata(8223.5028,0.0019,true,7330.5219,0.0471,true), [12,13] => AMEdata(8223.5028,0.0019,true,7330.5219,0.0471,true), +"Al25" => AMEdata(8021.1366,0.0026,true,16938.4799,0.2369,true), [13,12] => AMEdata(8021.1366,0.0026,true,16938.4799,0.2369,true), +"Si25" => AMEdata(7480.1109,0.4000,true,14989.1820,21.8898,true), [14,11] => AMEdata(7480.1109,0.4000,true,14989.1820,21.8898,true), +"P25" => AMEdata(6794,16,false,21901,640,false), [15,10] => AMEdata(6794,16,false,21901,640,false), +"O26" => AMEdata(6497.4790,6.3442,true,739.3077,9.7073,true), [8,18] => AMEdata(6497.4790,6.3442,true,739.3077,9.7073,true), +"F26" => AMEdata(7082.2497,4.1164,true,730.8299,144.0693,true), [9,17] => AMEdata(7082.2497,4.1164,true,730.8299,144.0693,true), +"Ne26" => AMEdata(7751.9110,0.7088,true,5554.7015,34.3984,true), [10,16] => AMEdata(7751.9110,0.7088,true,5554.7015,34.3984,true), +"Na26" => AMEdata(8004.2013,0.1347,true,5574.2849,3.7016,true), [11,15] => AMEdata(8004.2013,0.1347,true,5574.2849,3.7016,true), +"Mg26" => AMEdata(8333.8711,0.0011,true,11093.0797,0.0443,true), [12,14] => AMEdata(8333.8711,0.0011,true,11093.0797,0.0443,true), +"Al26" => AMEdata(8149.7653,0.0026,true,11365.4835,0.0717,true), [13,13] => AMEdata(8149.7653,0.0026,true,11365.4835,0.0717,true), +"Si26" => AMEdata(7924.7083,0.0041,true,19039.6430,10.0006,true), [14,12] => AMEdata(7924.7083,0.0041,true,19039.6430,10.0006,true), +"P26" => AMEdata(7198,8,false,17288,445,false), [15,11] => AMEdata(7198,8,false,17288,445,false), +"S26" => AMEdata(6525,23,false,NaN ,NaN ,true), [16,10] => AMEdata(6525,23,false,NaN ,NaN ,true), +"O27" => AMEdata(6185,19,false,-1937,527,false), [8,19] => AMEdata(6185,19,false,-1937,527,false), +"F27" => AMEdata(6879.6662,4.4518,true,1612.4952,59.3534,true), [9,18] => AMEdata(6879.6662,4.4518,true,1612.4952,59.3534,true), +"Ne27" => AMEdata(7520.4151,3.3619,true,1501.5217,92.6221,true), [10,17] => AMEdata(7520.4151,3.3619,true,1501.5217,92.6221,true), +"Na27" => AMEdata(7956.9467,0.1380,true,6728.3282,5.1134,true), [11,16] => AMEdata(7956.9467,0.1380,true,6728.3282,5.1134,true), +"Mg27" => AMEdata(8263.8525,0.0018,true,6443.3687,0.0388,true), [12,15] => AMEdata(8263.8525,0.0018,true,6443.3687,0.0388,true), +"Al27" => AMEdata(8331.5533,0.0018,true,13058.0422,0.0814,true), [13,14] => AMEdata(8331.5533,0.0018,true,13058.0422,0.0814,true), +"Si27" => AMEdata(8124.3420,0.0040,true,13314.8200,0.1520,true), [14,13] => AMEdata(8124.3420,0.0040,true,13314.8200,0.1520,true), +"P27" => AMEdata(7661.0894,0.3334,true,19703,196,false), [15,12] => AMEdata(7661.0894,0.3334,true,19703,196,false), +"S27" => AMEdata(6960,15,false,18261,721,false), [16,11] => AMEdata(6960,15,false,18261,721,false), +"O28" => AMEdata(5988,25,false,661,859,false), [8,20] => AMEdata(5988,25,false,661,859,false), +"F28" => AMEdata(6626.8567,4.2981,true,-199.0000,6.0000,true), [9,19] => AMEdata(6626.8567,4.2981,true,-199.0000,6.0000,true), +"Ne28" => AMEdata(7388.3463,4.5024,true,3822.4899,155.3457,true), [10,18] => AMEdata(7388.3463,4.5024,true,3822.4899,155.3457,true), +"Na28" => AMEdata(7799.2644,0.3659,true,3541.8428,10.9030,true), [11,17] => AMEdata(7799.2644,0.3659,true,3541.8428,10.9030,true), +"Mg28" => AMEdata(8272.4531,0.0093,true,8504.6694,0.2651,true), [12,16] => AMEdata(8272.4531,0.0093,true,8504.6694,0.2651,true), +"Al28" => AMEdata(8309.8969,0.0018,true,7725.1740,0.0110,true), [13,15] => AMEdata(8309.8969,0.0018,true,7725.1740,0.0110,true), +"Si28" => AMEdata(8447.7445,0.0002,true,17179.6099,0.1074,true), [14,14] => AMEdata(8447.7445,0.0002,true,17179.6099,0.1074,true), +"P28" => AMEdata(7907.4842,0.0410,true,14560.1422,9.0735,true), [15,13] => AMEdata(7907.4842,0.0410,true,14560.1422,9.0735,true), +"S28" => AMEdata(7478.7911,5.7143,true,21489,431,false), [16,12] => AMEdata(7478.7911,5.7143,true,21489,431,false), +"Cl28" => AMEdata(6587,18,false,NaN ,NaN ,true), [17,11] => AMEdata(6587,18,false,NaN ,NaN ,true), +"F29" => AMEdata(6444.0314,18.1160,true,1324.9238,538.9707,true), [9,20] => AMEdata(6444.0314,18.1160,true,1324.9238,538.9707,true), +"Ne29" => AMEdata(7167.0673,5.1553,true,971.2532,195.5626,true), [10,19] => AMEdata(7167.0673,5.1553,true,971.2532,195.5626,true), +"Na29" => AMEdata(7682.1522,0.2530,true,4403.0090,12.6022,true), [11,18] => AMEdata(7682.1522,0.2530,true,4403.0090,12.6022,true), +"Mg29" => AMEdata(8113.5317,0.0119,true,3663.7325,0.4321,true), [12,17] => AMEdata(8113.5317,0.0119,true,3663.7325,0.4321,true), +"Al29" => AMEdata(8348.4647,0.0119,true,9428.3609,0.3481,true), [13,16] => AMEdata(8348.4647,0.0119,true,9428.3609,0.3481,true), +"Si29" => AMEdata(8448.6361,0.0002,true,8473.6025,0.0005,true), [14,15] => AMEdata(8448.6361,0.0002,true,8473.6025,0.0005,true), +"P29" => AMEdata(8251.2368,0.0124,true,17876.3107,1.2021,true), [15,14] => AMEdata(8251.2368,0.0124,true,17876.3107,1.2021,true), +"S29" => AMEdata(7746.3826,0.4497,true,15238.9444,160.5306,true), [16,13] => AMEdata(7746.3826,0.4497,true,15238.9444,160.5306,true), +"Cl29" => AMEdata(7129,7,false,22319,534,false), [17,12] => AMEdata(7129,7,false,22319,534,false), +"Ar29" => AMEdata(6276,15,false,NaN ,NaN ,true), [18,11] => AMEdata(6276,15,false,NaN ,NaN ,true), +"F30" => AMEdata(6205,17,false,-739,725,false), [9,21] => AMEdata(6205,17,false,-739,725,false), +"Ne30" => AMEdata(7034.5317,8.4417,true,3191.0012,294.0876,true), [10,20] => AMEdata(7034.5317,8.4417,true,3191.0012,294.0876,true), +"Na30" => AMEdata(7501.9685,0.1576,true,2276.6421,8.7275,true), [11,19] => AMEdata(7501.9685,0.1576,true,2276.6421,8.7275,true), +"Mg30" => AMEdata(8054.4250,0.0432,true,6340.3306,1.3399,true), [12,18] => AMEdata(8054.4250,0.0432,true,6340.3306,1.3399,true), +"Al30" => AMEdata(8261.1049,0.0645,true,5727.6723,1.9660,true), [13,17] => AMEdata(8261.1049,0.0645,true,5727.6723,1.9660,true), +"Si30" => AMEdata(8520.6549,0.0008,true,10609.1989,0.0216,true), [14,16] => AMEdata(8520.6549,0.0008,true,10609.1989,0.0216,true), +"P30" => AMEdata(8353.5064,0.0022,true,11319.3249,0.3648,true), [15,15] => AMEdata(8353.5064,0.0022,true,11319.3249,0.3648,true), +"S30" => AMEdata(8122.7081,0.0069,true,19036.1491,13.0425,true), [16,14] => AMEdata(8122.7081,0.0069,true,19036.1491,13.0425,true), +"Cl30" => AMEdata(7472.1698,0.7959,true,17419,190,false), [17,13] => AMEdata(7472.1698,0.7959,true,17419,190,false), +"Ar30" => AMEdata(6866,6,false,23969,474,false), [18,12] => AMEdata(6866,6,false,23969,474,false), +"F31" => AMEdata(6011,17,false,189,732,false), [9,22] => AMEdata(6011,17,false,189,732,false), +"Ne31" => AMEdata(6813.0902,8.5869,true,169.8440,126.5406,true), [10,21] => AMEdata(6813.0902,8.5869,true,169.8440,126.5406,true), +"Na31" => AMEdata(7398.6778,0.4507,true,4299.9564,14.7503,true), [11,20] => AMEdata(7398.6778,0.4507,true,4299.9564,14.7503,true), +"Mg31" => AMEdata(7869.1886,0.0992,true,2312.0974,3.3355,true), [12,19] => AMEdata(7869.1886,0.0992,true,2312.0974,3.3355,true), +"Al31" => AMEdata(8225.5180,0.0721,true,7157.9103,2.9571,true), [13,18] => AMEdata(8225.5180,0.0721,true,7157.9103,2.9571,true), +"Si31" => AMEdata(8458.2916,0.0014,true,6587.3930,0.0376,true), [14,17] => AMEdata(8458.2916,0.0014,true,6587.3930,0.0376,true), +"P31" => AMEdata(8481.1677,0.0002,true,12311.0066,0.0652,true), [15,16] => AMEdata(8481.1677,0.0002,true,12311.0066,0.0652,true), +"S31" => AMEdata(8281.8013,0.0074,true,13054.5951,0.3083,true), [16,15] => AMEdata(8281.8013,0.0074,true,13054.5951,0.3083,true), +"Cl31" => AMEdata(7869.2101,0.1112,true,19780.4181,24.1235,true), [17,14] => AMEdata(7869.2101,0.1112,true,19780.4181,24.1235,true), +"Ar31" => AMEdata(7252,6,false,18817,268,false), [18,13] => AMEdata(7252,6,false,18817,268,false), +"K31" => AMEdata(6487,10,false,NaN ,NaN ,true), [19,12] => AMEdata(6487,10,false,NaN ,NaN ,true), +"Ne32" => AMEdata(6671,16,false,2254,569,false), [10,22] => AMEdata(6671,16,false,2254,569,false), +"Na32" => AMEdata(7219.8815,1.1644,true,1677.1979,39.7934,true), [11,21] => AMEdata(7219.8815,1.1644,true,1677.1979,39.7934,true), +"Mg32" => AMEdata(7803.8411,0.1019,true,5778.0669,4.4809,true), [12,20] => AMEdata(7803.8411,0.1019,true,5778.0669,4.4809,true), +"Al32" => AMEdata(8100.3449,0.2241,true,4219.9777,7.5128,true), [13,19] => AMEdata(8100.3449,0.2241,true,4219.9777,7.5128,true), +"Si32" => AMEdata(8481.4690,0.0093,true,9199.9699,0.3012,true), [14,18] => AMEdata(8481.4690,0.0093,true,9199.9699,0.3012,true), +"P32" => AMEdata(8464.1203,0.0013,true,7935.6500,0.0400,true), [15,17] => AMEdata(8464.1203,0.0013,true,7935.6500,0.0400,true), +"S32" => AMEdata(8493.1301,0.0002,true,15044.3237,0.2292,true), [16,16] => AMEdata(8493.1301,0.0002,true,15044.3237,0.2292,true), +"Cl32" => AMEdata(8072.4058,0.0176,true,14371.4714,3.4920,true), [17,15] => AMEdata(8072.4058,0.0176,true,14371.4714,3.4920,true), +"Ar32" => AMEdata(7700.0089,0.0553,true,21597,200,false), [18,14] => AMEdata(7700.0089,0.0553,true,21597,200,false), +"K32" => AMEdata(6920,12,false,20342,500,false), [19,13] => AMEdata(6920,12,false,20342,500,false), +"Ne33" => AMEdata(6436,18,false,-1060,783,false), [10,23] => AMEdata(6436,18,false,-1060,783,false), +"Na33" => AMEdata(7089.9262,13.6337,true,2931.3567,451.4519,true), [11,22] => AMEdata(7089.9262,13.6337,true,2931.3567,451.4519,true), +"Mg33" => AMEdata(7636.4382,0.0807,true,2279.5444,4.2098,true), [12,21] => AMEdata(7636.4382,0.0807,true,2279.5444,4.2098,true), +"Al33" => AMEdata(8020.6172,0.2117,true,5469.3317,10.0126,true), [13,20] => AMEdata(8020.6172,0.2117,true,5469.3317,10.0126,true), +"Si33" => AMEdata(8361.0596,0.0212,true,4507.9570,0.7596,true), [14,19] => AMEdata(8361.0596,0.0212,true,4507.9570,0.7596,true), +"P33" => AMEdata(8513.8073,0.0330,true,10103.7921,1.0907,true), [15,18] => AMEdata(8513.8073,0.0330,true,10103.7921,1.0907,true), +"S33" => AMEdata(8497.6304,0.0002,true,8641.6392,0.0005,true), [16,17] => AMEdata(8497.6304,0.0002,true,8641.6392,0.0005,true), +"Cl33" => AMEdata(8304.7557,0.0118,true,15739.9523,0.6843,true), [17,16] => AMEdata(8304.7557,0.0118,true,15739.9523,0.6843,true), +"Ar33" => AMEdata(7928.9559,0.0121,true,15255.2606,1.8146,true), [18,15] => AMEdata(7928.9559,0.0121,true,15255.2606,1.8146,true), +"K33" => AMEdata(7392,6,false,22521,447,false), [19,14] => AMEdata(7392,6,false,22521,447,false), +"Ca33" => AMEdata(6657,12,false,NaN ,NaN ,true), [20,13] => AMEdata(6657,12,false,NaN ,NaN ,true), +"Ne34" => AMEdata(6287,15,false,1360,789,false), [10,24] => AMEdata(6287,15,false,1360,789,false), +"Na34" => AMEdata(6886.4377,17.6299,true,171.3166,749.4802,true), [11,23] => AMEdata(6886.4377,17.6299,true,171.3166,749.4802,true), +"Mg34" => AMEdata(7550.3919,0.2027,true,4710.8668,7.3897,true), [12,22] => AMEdata(7550.3919,0.2027,true,4710.8668,7.3897,true), +"Al34" => AMEdata(7860.3506,0.0619,true,2571.5547,7.2963,true), [13,21] => AMEdata(7860.3506,0.0619,true,2571.5547,7.2963,true), +"Si34" => AMEdata(8337.1659,0.0236,true,7548.6740,1.0629,true), [14,20] => AMEdata(8337.1659,0.0236,true,7548.6740,1.0629,true), +"P34" => AMEdata(8448.1856,0.0238,true,6282.6692,1.3582,true), [15,19] => AMEdata(8448.1856,0.0238,true,6282.6692,1.3582,true), +"S34" => AMEdata(8583.4986,0.0013,true,11417.1492,0.0446,true), [16,18] => AMEdata(8583.4986,0.0013,true,11417.1492,0.0446,true), +"Cl34" => AMEdata(8398.9706,0.0014,true,11508.0637,0.3938,true), [17,17] => AMEdata(8398.9706,0.0014,true,11508.0637,0.3938,true), +"Ar34" => AMEdata(8197.6724,0.0023,true,17065.3159,0.4080,true), [18,16] => AMEdata(8197.6724,0.0023,true,17065.3159,0.4080,true), +"K34" => AMEdata(7670,6,false,16832,280,false), [19,15] => AMEdata(7670,6,false,16832,280,false), +"Ca34" => AMEdata(7173,9,false,24211,500,false), [20,14] => AMEdata(7173,9,false,24211,500,false), +"Na35" => AMEdata(6745,19,false,1920,300,false), [11,24] => AMEdata(6745,19,false,1920,300,false), +"Mg35" => AMEdata(7356.2338,7.7048,true,754.8562,269.7556,true), [12,23] => AMEdata(7356.2338,7.7048,true,754.8562,269.7556,true), +"Al35" => AMEdata(7787.1243,0.2103,true,5297.4290,7.6539,true), [13,22] => AMEdata(7787.1243,0.2103,true,5297.4290,7.6539,true), +"Si35" => AMEdata(8169.5644,1.0245,true,2471.1141,35.8663,true), [14,21] => AMEdata(8169.5644,1.0245,true,2471.1141,35.8663,true), +"P35" => AMEdata(8446.2496,0.0533,true,8380.4257,2.0348,true), [15,20] => AMEdata(8446.2496,0.0533,true,8380.4257,2.0348,true), +"S35" => AMEdata(8537.8511,0.0012,true,6985.8384,0.0387,true), [16,19] => AMEdata(8537.8511,0.0012,true,6985.8384,0.0387,true), +"Cl35" => AMEdata(8520.2790,0.0010,true,12644.7639,0.0506,true), [17,18] => AMEdata(8520.2790,0.0010,true,12644.7639,0.0506,true), +"Ar35" => AMEdata(8327.4621,0.0194,true,12740.3140,0.6839,true), [18,17] => AMEdata(8327.4621,0.0194,true,12740.3140,0.6839,true), +"K35" => AMEdata(7965.8409,0.0146,true,18024,196,false), [19,16] => AMEdata(7965.8409,0.0146,true,18024,196,false), +"Ca35" => AMEdata(7476,6,false,17771,361,false), [20,15] => AMEdata(7476,6,false,17771,361,false), +"Sc35" => AMEdata(6828,11,false,NaN ,NaN ,true), [21,14] => AMEdata(6828,11,false,NaN ,NaN ,true), +"Na36" => AMEdata(6557,19,false,-0,150,false), [11,25] => AMEdata(6557,19,false,-0,150,false), +"Mg36" => AMEdata(7244.4202,19.1733,true,3330.9446,741.0451,true), [12,24] => AMEdata(7244.4202,19.1733,true,3330.9446,741.0451,true), +"Al36" => AMEdata(7623.5154,4.1529,true,1897.2041,149.6858,true), [13,23] => AMEdata(7623.5154,4.1529,true,1897.2041,149.6858,true), +"Si36" => AMEdata(8112.5199,1.9944,true,6115.9633,80.2535,true), [14,22] => AMEdata(8112.5199,1.9944,true,6115.9633,80.2535,true), +"P36" => AMEdata(8307.8692,0.3643,true,3464.5535,13.2432,true), [15,21] => AMEdata(8307.8692,0.3643,true,3464.5535,13.2432,true), +"S36" => AMEdata(8575.3900,0.0052,true,9889.2491,0.1905,true), [16,20] => AMEdata(8575.3900,0.0052,true,9889.2491,0.1905,true), +"Cl36" => AMEdata(8521.9322,0.0010,true,8579.7945,0.0048,true), [17,19] => AMEdata(8521.9322,0.0010,true,8579.7945,0.0048,true), +"Ar36" => AMEdata(8519.9096,0.0008,true,15255.5716,0.6808,true), [18,18] => AMEdata(8519.9096,0.0008,true,15255.5716,0.6808,true), +"K36" => AMEdata(8142.2233,0.0090,true,14315.6064,0.6068,true), [19,17] => AMEdata(8142.2233,0.0090,true,14315.6064,0.6068,true), +"Ca36" => AMEdata(7815.8799,1.1111,true,19713,204,false), [20,16] => AMEdata(7815.8799,1.1111,true,19713,204,false), +"Sc36" => AMEdata(7166,8,false,19021,500,false), [21,15] => AMEdata(7166,8,false,19021,500,false), +"Na37" => AMEdata(6403,19,false,840,212,false), [11,26] => AMEdata(6403,19,false,840,212,false), +"Mg37" => AMEdata(7055.1115,18.8905,true,240.0000,110.0000,true), [12,25] => AMEdata(7055.1115,18.8905,true,240.0000,110.0000,true), +"Al37" => AMEdata(7531.3160,4.8715,true,4212.1380,234.1786,true), [13,24] => AMEdata(7531.3160,4.8715,true,4212.1380,234.1786,true), +"Si37" => AMEdata(7952.9033,3.0759,true,2206.7049,134.5638,true), [14,23] => AMEdata(7952.9033,3.0759,true,2206.7049,134.5638,true), +"P37" => AMEdata(8267.5561,1.0256,true,6816.2857,40.1489,true), [15,22] => AMEdata(8267.5561,1.0256,true,6816.2857,40.1489,true), +"S37" => AMEdata(8459.9363,0.0054,true,4303.6031,0.0630,true), [16,21] => AMEdata(8459.9363,0.0054,true,4303.6031,0.0630,true), +"Cl37" => AMEdata(8570.2816,0.0014,true,10310.8617,0.0640,true), [17,20] => AMEdata(8570.2816,0.0014,true,10310.8617,0.0640,true), +"Ar37" => AMEdata(8527.1406,0.0056,true,8787.4546,0.2084,true), [18,19] => AMEdata(8527.1406,0.0056,true,8787.4546,0.2084,true), +"K37" => AMEdata(8339.8480,0.0025,true,15454.3377,0.3381,true), [19,18] => AMEdata(8339.8480,0.0025,true,15454.3377,0.3381,true), +"Ca37" => AMEdata(8003.4567,0.0171,true,14756.2218,40.0050,true), [20,17] => AMEdata(8003.4567,0.0171,true,14756.2218,40.0050,true), +"Sc37" => AMEdata(7525,8,false,20442,424,false), [21,16] => AMEdata(7525,8,false,20442,424,false), +"Ti37" => AMEdata(6926,11,false,NaN ,NaN ,true), [22,15] => AMEdata(6926,11,false,NaN ,NaN ,true), +"Na38" => AMEdata(6216,19,false,-700,200,false), [11,27] => AMEdata(6216,19,false,-700,200,false), +"Mg38" => AMEdata(6928,13,false,2209,861,false), [12,26] => AMEdata(6928,13,false,2209,861,false), +"Al38" => AMEdata(7370,4,false,1411,234,false), [13,25] => AMEdata(7370,4,false,1411,234,false), +"Si38" => AMEdata(7892.8297,2.7577,true,5670.1051,154.7067,true), [14,24] => AMEdata(7892.8297,2.7577,true,5670.1051,154.7067,true), +"P38" => AMEdata(8147.2749,1.9100,true,3696.8704,81.9022,true), [15,23] => AMEdata(8147.2749,1.9100,true,3696.8704,81.9022,true), +"S38" => AMEdata(8448.7829,0.1887,true,8036.1081,7.1745,true), [16,22] => AMEdata(8448.7829,0.1887,true,8036.1081,7.1745,true), +"Cl38" => AMEdata(8505.4817,0.0026,true,6107.8823,0.0832,true), [17,21] => AMEdata(8505.4817,0.0026,true,6107.8823,0.0832,true), +"Ar38" => AMEdata(8614.2807,0.0051,true,11838.4660,0.2841,true), [18,20] => AMEdata(8614.2807,0.0051,true,11838.4660,0.2841,true), +"K38" => AMEdata(8438.0593,0.0051,true,12071.8765,0.2167,true), [19,19] => AMEdata(8438.0593,0.0051,true,12071.8765,0.2167,true), +"Ca38" => AMEdata(8240.0434,0.0051,true,16993.7515,0.6634,true), [20,18] => AMEdata(8240.0434,0.0051,true,16993.7515,0.6634,true), +"Sc38" => AMEdata(7751,5,false,16101,361,false), [21,17] => AMEdata(7751,5,false,16101,361,false), +"Ti38" => AMEdata(7319,8,false,21871,500,false), [22,16] => AMEdata(7319,8,false,21871,500,false), +"Na39" => AMEdata(6056,19,false,-0,200,false), [11,28] => AMEdata(6056,19,false,-0,200,false), +"Mg39" => AMEdata(6734,13,false,-630,100,false), [12,27] => AMEdata(6734,13,false,-630,100,false), +"Al39" => AMEdata(7260,8,false,3051,335,false), [13,26] => AMEdata(7260,8,false,3051,335,false), +"Si39" => AMEdata(7730.9793,3.4752,true,1580.6672,171.3202,true), [14,25] => AMEdata(7730.9793,3.4752,true,1580.6672,171.3202,true), +"P39" => AMEdata(8097.9701,2.8883,true,6224.3889,134.0028,true), [15,24] => AMEdata(8097.9701,2.8883,true,6224.3889,134.0028,true), +"S39" => AMEdata(8344.2698,1.2821,true,4372.7738,50.5118,true), [16,23] => AMEdata(8344.2698,1.2821,true,4372.7738,50.5118,true), +"Cl39" => AMEdata(8494.4032,0.0444,true,8073.4201,1.7333,true), [17,22] => AMEdata(8494.4032,0.0444,true,8073.4201,1.7333,true), +"Ar39" => AMEdata(8562.5988,0.1282,true,6598.6867,5.0038,true), [18,21] => AMEdata(8562.5988,0.1282,true,6598.6867,5.0038,true), +"K39" => AMEdata(8557.0258,0.0003,true,13077.7537,0.1953,true), [19,20] => AMEdata(8557.0258,0.0003,true,13077.7537,0.1953,true), +"Ca39" => AMEdata(8369.6711,0.0153,true,13295.5213,0.6271,true), [20,19] => AMEdata(8369.6711,0.0153,true,13295.5213,0.6271,true), +"Sc39" => AMEdata(8013.4575,0.6154,true,17995,202,false), [21,18] => AMEdata(8013.4575,0.6154,true,17995,202,false), +"Ti39" => AMEdata(7566,5,false,16941,361,false), [22,17] => AMEdata(7566,5,false,16941,361,false), +"V39" => AMEdata(7031,10,false,NaN ,NaN ,true), [23,16] => AMEdata(7031,10,false,NaN ,NaN ,true), +"Mg40" => AMEdata(6598,13,false,1297,716,false), [12,28] => AMEdata(6598,13,false,1297,716,false), +"Al40" => AMEdata(7097,7,false,740,424,false), [13,27] => AMEdata(7097,7,false,740,424,false), +"Si40" => AMEdata(7655.8247,3.0498,true,4724.7939,182.3478,true), [14,26] => AMEdata(7655.8247,3.0498,true,4724.7939,182.3478,true), +"P40" => AMEdata(7981.4177,2.0902,true,3435.8718,140.2816,true), [15,25] => AMEdata(7981.4177,2.0902,true,3435.8718,140.2816,true), +"S40" => AMEdata(8329.3255,0.0996,true,7746.4960,50.1583,true), [16,24] => AMEdata(8329.3255,0.0996,true,7746.4960,50.1583,true), +"Cl40" => AMEdata(8427.7660,0.8016,true,5828.9185,32.1123,true), [17,23] => AMEdata(8427.7660,0.8016,true,5828.9185,32.1123,true), +"Ar40" => AMEdata(8595.2594,0.0002,true,9869.0227,5.0000,true), [18,22] => AMEdata(8595.2594,0.0002,true,9869.0227,5.0000,true), +"K40" => AMEdata(8538.0907,0.0014,true,7799.6195,0.0559,true), [19,21] => AMEdata(8538.0907,0.0014,true,7799.6195,0.0559,true), +"Ca40" => AMEdata(8551.3046,0.0006,true,15635.0134,0.5965,true), [20,20] => AMEdata(8551.3046,0.0006,true,15635.0134,0.5965,true), +"Sc40" => AMEdata(8173.6697,0.0707,true,14421.9445,24.1661,true), [21,19] => AMEdata(8173.6697,0.0707,true,14421.9445,24.1661,true), +"Ti40" => AMEdata(7865.8632,1.7061,true,19565,212,false), [22,18] => AMEdata(7865.8632,1.7061,true,19565,212,false), +"V40" => AMEdata(7310,7,false,18172,500,false), [23,17] => AMEdata(7310,7,false,18172,500,false), +"Mg41" => AMEdata(6425,12,false,-479,707,false), [12,29] => AMEdata(6425,12,false,-479,707,false), +"Al41" => AMEdata(6980,10,false,2302,500,false), [13,28] => AMEdata(6980,10,false,2302,500,false), +"Si41" => AMEdata(7482,7,false,538,324,false), [14,27] => AMEdata(7482,7,false,538,324,false), +"P41" => AMEdata(7906.5513,2.9308,true,4911.8962,146.3872,true), [15,26] => AMEdata(7906.5513,2.9308,true,4911.8962,146.3872,true), +"S41" => AMEdata(8229.6358,0.1000,true,4242.0484,5.7145,true), [16,25] => AMEdata(8229.6358,0.1000,true,4242.0484,5.7145,true), +"Cl41" => AMEdata(8412.9593,1.6762,true,7820.6912,75.8361,true), [17,24] => AMEdata(8412.9593,1.6762,true,7820.6912,75.8361,true), +"Ar41" => AMEdata(8534.3733,0.0085,true,6098.9277,0.3473,true), [18,23] => AMEdata(8534.3733,0.0085,true,6098.9277,0.3473,true), +"K41" => AMEdata(8576.0731,0.0003,true,10095.3700,0.0560,true), [19,22] => AMEdata(8576.0731,0.0003,true,10095.3700,0.0560,true), +"Ca41" => AMEdata(8546.7075,0.0034,true,8362.8243,0.1362,true), [20,21] => AMEdata(8546.7075,0.0034,true,8362.8243,0.1362,true), +"Sc41" => AMEdata(8369.1979,0.0019,true,16190.3254,2.8291,true), [21,20] => AMEdata(8369.1979,0.0019,true,16190.3254,2.8291,true), +"Ti41" => AMEdata(8034.3889,0.6816,true,14775.4180,73.7436,true), [22,19] => AMEdata(8034.3889,0.6816,true,14775.4180,73.7436,true), +"V41" => AMEdata(7625,5,false,20231,361,false), [23,18] => AMEdata(7625,5,false,20231,361,false), +"Cr41" => AMEdata(7116,10,false,NaN ,NaN ,true), [24,17] => AMEdata(7116,10,false,NaN ,NaN ,true), +"Al42" => AMEdata(6829,12,false,672,640,false), [13,29] => AMEdata(6829,12,false,672,640,false), +"Si42" => AMEdata(7410,7,false,4432,424,false), [14,28] => AMEdata(7410,7,false,4432,424,false), +"P42" => AMEdata(7765.9122,2.2621,true,1999.7084,153.1857,true), [15,27] => AMEdata(7765.9122,2.2621,true,1999.7084,153.1857,true), +"S42" => AMEdata(8193.2275,0.0665,true,6700.4858,4.9606,true), [16,26] => AMEdata(8193.2275,0.0665,true,6700.4858,4.9606,true), +"Cl42" => AMEdata(8345.8864,1.4194,true,5595.8963,90.9777,true), [17,25] => AMEdata(8345.8864,1.4194,true,5595.8963,90.9777,true), +"Ar42" => AMEdata(8555.6141,0.1375,true,9426.4865,5.7858,true), [18,24] => AMEdata(8555.6141,0.1375,true,9426.4865,5.7858,true), +"K42" => AMEdata(8551.2571,0.0025,true,7533.8000,0.1061,true), [19,23] => AMEdata(8551.2571,0.0025,true,7533.8000,0.1061,true), +"Ca42" => AMEdata(8616.5646,0.0035,true,11480.7032,0.0556,true), [20,22] => AMEdata(8616.5646,0.0035,true,11480.7032,0.0556,true), +"Sc42" => AMEdata(8444.9303,0.0037,true,11549.9610,0.1579,true), [21,21] => AMEdata(8444.9303,0.0037,true,11549.9610,0.1579,true), +"Ti42" => AMEdata(8259.2400,0.0064,true,17478.1327,27.9461,true), [22,20] => AMEdata(8259.2400,0.0064,true,17478.1327,27.9461,true), +"V42" => AMEdata(7824,5,false,16001,280,false), [23,19] => AMEdata(7824,5,false,16001,280,false), +"Cr42" => AMEdata(7456,7,false,21421,500,false), [24,18] => AMEdata(7456,7,false,21421,500,false), +"Al43" => AMEdata(6712,14,false,1791,781,false), [13,30] => AMEdata(6712,14,false,1791,781,false), +"Si43" => AMEdata(7251,9,false,581,500,false), [14,29] => AMEdata(7251,9,false,581,500,false), +"P43" => AMEdata(7681,7,false,4123,315,false), [15,28] => AMEdata(7681,7,false,4123,315,false), +"S43" => AMEdata(8063.8276,0.1156,true,2629.0309,5.7020,true), [16,27] => AMEdata(8063.8276,0.1156,true,2629.0309,5.7020,true), +"Cl43" => AMEdata(8323.8672,1.4386,true,7399.0588,85.9098,true), [17,26] => AMEdata(8323.8672,1.4386,true,7399.0588,85.9098,true), +"Ar43" => AMEdata(8488.2382,0.1235,true,5658.4507,7.8450,true), [18,25] => AMEdata(8488.2382,0.1235,true,5658.4507,7.8450,true), +"K43" => AMEdata(8576.2204,0.0095,true,9624.6817,0.4234,true), [19,24] => AMEdata(8576.2204,0.0095,true,9624.6817,0.4234,true), +"Ca43" => AMEdata(8600.6653,0.0053,true,7932.8974,0.1731,true), [20,23] => AMEdata(8600.6653,0.0053,true,7932.8974,0.1731,true), +"Sc43" => AMEdata(8530.8265,0.0433,true,12138.4650,1.8576,true), [21,22] => AMEdata(8530.8265,0.0433,true,12138.4650,1.8576,true), +"Ti43" => AMEdata(8352.8054,0.1330,true,12282.5556,5.7253,true), [22,21] => AMEdata(8352.8054,0.1330,true,12282.5556,5.7253,true), +"V43" => AMEdata(8069.5129,0.9965,true,18368,200,false), [23,20] => AMEdata(8069.5129,0.9965,true,18368,200,false), +"Cr43" => AMEdata(7680,5,false,17101,361,false), [24,19] => AMEdata(7680,5,false,17101,361,false), +"Mn43" => AMEdata(7213,9,false,NaN ,NaN ,true), [25,18] => AMEdata(7213,9,false,NaN ,NaN ,true), +"Si44" => AMEdata(7156,11,false,3091,640,false), [14,30] => AMEdata(7156,11,false,3091,640,false), +"P44" => AMEdata(7552,9,false,2002,500,false), [15,29] => AMEdata(7552,9,false,2002,500,false), +"S44" => AMEdata(7996.0154,0.1186,true,5080.0937,7.2051,true), [16,28] => AMEdata(7996.0154,0.1186,true,5080.0937,7.2051,true), +"Cl44" => AMEdata(8234.4788,1.9447,true,4390.7810,105.5845,true), [17,27] => AMEdata(8234.4788,1.9447,true,4390.7810,105.5845,true), +"Ar44" => AMEdata(8493.8411,0.0360,true,8734.7676,5.5407,true), [18,26] => AMEdata(8493.8411,0.0360,true,8734.7676,5.5407,true), +"K44" => AMEdata(8546.7023,0.0095,true,7277.4215,0.5862,true), [19,25] => AMEdata(8546.7023,0.0095,true,7277.4215,0.5862,true), +"Ca44" => AMEdata(8658.1769,0.0074,true,11131.1752,0.2345,true), [20,24] => AMEdata(8658.1769,0.0074,true,11131.1752,0.2345,true), +"Sc44" => AMEdata(8557.3805,0.0399,true,9699.2031,2.5512,true), [21,23] => AMEdata(8557.3805,0.0399,true,9699.2031,2.5512,true), +"Ti44" => AMEdata(8533.5215,0.0159,true,16304.3134,5.7616,true), [22,22] => AMEdata(8533.5215,0.0159,true,16304.3134,5.7616,true), +"V44" => AMEdata(8203.4567,0.1651,true,13963.0395,43.4602,true), [23,21] => AMEdata(8203.4567,0.1651,true,13963.0395,43.4602,true), +"Cr44" => AMEdata(7949.6265,1.1644,true,19523,207,false), [24,20] => AMEdata(7949.6265,1.1644,true,19523,207,false), +"Mn44" => AMEdata(7457,7,false,17981,500,false), [25,19] => AMEdata(7457,7,false,17981,500,false), +"Si45" => AMEdata(7004,13,false,291,781,false), [14,31] => AMEdata(7004,13,false,291,781,false), +"P45" => AMEdata(7456,11,false,3221,640,false), [15,30] => AMEdata(7456,11,false,3221,640,false), +"S45" => AMEdata(7867,7,false,2207,300,false), [16,29] => AMEdata(7867,7,false,2207,300,false), +"Cl45" => AMEdata(8181.5991,3.0259,true,5854.8891,160.8169,true), [17,28] => AMEdata(8181.5991,3.0259,true,5854.8891,160.8169,true), +"Ar45" => AMEdata(8419.9526,0.0114,true,5168.8590,1.6644,true), [18,27] => AMEdata(8419.9526,0.0114,true,5168.8590,1.6644,true), +"K45" => AMEdata(8554.6747,0.0116,true,8905.4638,0.6692,true), [19,26] => AMEdata(8554.6747,0.0116,true,8905.4638,0.6692,true), +"Ca45" => AMEdata(8630.5467,0.0081,true,7414.8186,0.1715,true), [20,25] => AMEdata(8630.5467,0.0081,true,7414.8186,0.1715,true), +"Sc45" => AMEdata(8618.9410,0.0147,true,11327.6044,1.8737,true), [21,24] => AMEdata(8618.9410,0.0147,true,11327.6044,1.8737,true), +"Ti45" => AMEdata(8555.7321,0.0186,true,9532.9981,1.0904,true), [22,23] => AMEdata(8555.7321,0.0186,true,9532.9981,1.0904,true), +"V45" => AMEdata(8380.0394,0.0192,true,16149.6805,7.3160,true), [23,22] => AMEdata(8380.0394,0.0192,true,16149.6805,7.3160,true), +"Cr45" => AMEdata(8087.7286,0.7866,true,14164.2210,62.2709,true), [24,21] => AMEdata(8087.7286,0.7866,true,14164.2210,62.2709,true), +"Mn45" => AMEdata(7747,7,false,20511,424,false), [25,20] => AMEdata(7747,7,false,20511,424,false), +"Fe45" => AMEdata(7299,6,false,NaN ,NaN ,true), [26,19] => AMEdata(7299,6,false,NaN ,NaN ,true), +"P46" => AMEdata(7320,11,false,1191,707,false), [15,31] => AMEdata(7320,11,false,1191,707,false), +"S46" => AMEdata(7785,9,false,4091,500,false), [16,30] => AMEdata(7785,9,false,4091,500,false), +"Cl46" => AMEdata(8080.7757,2.1141,true,3543.7223,167.3254,true), [17,29] => AMEdata(8080.7757,2.1141,true,3543.7223,167.3254,true), +"Ar46" => AMEdata(8412.3835,0.0506,true,8071.7717,2.3844,true), [18,28] => AMEdata(8412.3835,0.0506,true,8071.7717,2.3844,true), +"K46" => AMEdata(8518.0428,0.0158,true,6869.6041,0.8944,true), [19,27] => AMEdata(8518.0428,0.0158,true,6869.6041,0.8944,true), +"Ca46" => AMEdata(8668.9848,0.0486,true,10398.6975,2.2634,true), [20,26] => AMEdata(8668.9848,0.0486,true,10398.6975,2.2634,true), +"Sc46" => AMEdata(8622.0215,0.0146,true,8760.6400,0.1037,true), [21,25] => AMEdata(8622.0215,0.0146,true,8760.6400,0.1037,true), +"Ti46" => AMEdata(8656.4623,0.0020,true,13189.3211,0.8320,true), [22,24] => AMEdata(8656.4623,0.0020,true,13189.3211,0.8320,true), +"V46" => AMEdata(8486.1423,0.0029,true,13260.7735,0.8642,true), [23,23] => AMEdata(8486.1423,0.0029,true,13260.7735,0.8642,true), +"Cr46" => AMEdata(8303.8233,0.2490,true,18028.0871,37.2035,true), [24,22] => AMEdata(8303.8233,0.2490,true,18028.0871,37.2035,true), +"Mn46" => AMEdata(7916.0805,1.8832,true,15509,312,false), [25,21] => AMEdata(7916.0805,1.8832,true,15509,312,false), +"Fe46" => AMEdata(7603,7,false,21269,412,false), [26,20] => AMEdata(7603,7,false,21269,412,false), +"P47" => AMEdata(7209,13,false,2101,781,false), [15,32] => AMEdata(7209,13,false,2101,781,false), +"S47" => AMEdata(7652,9,false,1511,565,false), [16,31] => AMEdata(7652,9,false,1511,565,false), +"Cl47" => AMEdata(7992,4,false,3917,223,false), [17,30] => AMEdata(7992,4,false,3917,223,false), +"Ar47" => AMEdata(8311.4250,0.0258,true,3667.3371,2.6248,true), [18,29] => AMEdata(8311.4250,0.0258,true,3667.3371,2.6248,true), +"K47" => AMEdata(8514.8795,0.0297,true,8369.3703,1.5749,true), [19,28] => AMEdata(8514.8795,0.0297,true,8369.3703,1.5749,true), +"Ca47" => AMEdata(8639.3548,0.0473,true,7276.3738,0.2682,true), [20,27] => AMEdata(8639.3548,0.0473,true,7276.3738,0.2682,true), +"Sc47" => AMEdata(8665.0958,0.0411,true,10646.5173,2.0419,true), [21,26] => AMEdata(8665.0958,0.0411,true,10646.5173,2.0419,true), +"Ti47" => AMEdata(8661.2325,0.0017,true,8880.6607,0.0635,true), [22,25] => AMEdata(8661.2325,0.0017,true,8880.6607,0.0635,true), +"V47" => AMEdata(8582.2348,0.0024,true,13002.4908,0.1056,true), [23,24] => AMEdata(8582.2348,0.0024,true,13002.4908,0.1056,true), +"Cr47" => AMEdata(8407.2067,0.1106,true,13162.8404,12.5768,true), [24,23] => AMEdata(8407.2067,0.1106,true,13162.8404,12.5768,true), +"Mn47" => AMEdata(8135.3117,0.6738,true,18219.9463,92.2367,true), [25,22] => AMEdata(8135.3117,0.6738,true,18219.9463,92.2367,true), +"Fe47" => AMEdata(7790,11,false,16411,583,false), [26,21] => AMEdata(7790,11,false,16411,583,false), +"Co47" => AMEdata(7396,13,false,NaN ,NaN ,true), [27,20] => AMEdata(7396,13,false,NaN ,NaN ,true), +"S48" => AMEdata(7552,10,false,2882,640,false), [16,32] => AMEdata(7552,10,false,2882,640,false), +"Cl48" => AMEdata(7883,10,false,2771,539,false), [17,31] => AMEdata(7883,10,false,2771,539,false), +"Ar48" => AMEdata(8243.6656,0.3493,true,5058.9711,16.8106,true), [18,30] => AMEdata(8243.6656,0.3493,true,5058.9711,16.8106,true), +"K48" => AMEdata(8434.2324,0.0161,true,4643.8184,1.5969,true), [19,29] => AMEdata(8434.2324,0.0161,true,4643.8184,1.5969,true), +"Ca48" => AMEdata(8666.6916,0.0004,true,9951.5203,2.2207,true), [20,28] => AMEdata(8666.6916,0.0004,true,9951.5203,2.2207,true), +"Sc48" => AMEdata(8656.2097,0.1031,true,8238.5588,5.3126,true), [21,27] => AMEdata(8656.2097,0.1031,true,8238.5588,5.3126,true), +"Ti48" => AMEdata(8723.0122,0.0016,true,11626.6579,0.0319,true), [22,26] => AMEdata(8723.0122,0.0016,true,11626.6579,0.0319,true), +"V48" => AMEdata(8623.0686,0.0202,true,10542.2534,0.9713,true), [23,25] => AMEdata(8623.0686,0.0202,true,10542.2534,0.9713,true), +"Cr48" => AMEdata(8572.2553,0.1523,true,16329.5384,8.9696,true), [24,24] => AMEdata(8572.2553,0.1523,true,16329.5384,8.9696,true), +"Mn48" => AMEdata(8274.1924,0.1396,true,14801.5859,32.3715,true), [25,23] => AMEdata(8274.1924,0.1396,true,14801.5859,32.3715,true), +"Fe48" => AMEdata(8022.7254,1.9212,true,18950,509,false), [26,22] => AMEdata(8022.7254,1.9212,true,18950,509,false), +"Co48" => AMEdata(7595,10,false,16961,781,false), [27,21] => AMEdata(7595,10,false,16961,781,false), +"Ni48" => AMEdata(7236,9,false,NaN ,NaN ,true), [28,20] => AMEdata(7236,9,false,NaN ,NaN ,true), +"S49" => AMEdata(7400,12,false,70,300,false), [16,33] => AMEdata(7400,12,false,70,300,false), +"Cl49" => AMEdata(7785,8,false,3051,640,false), [17,32] => AMEdata(7785,8,false,3051,640,false), +"Ar49" => AMEdata(8132,8,false,2777,400,false), [18,31] => AMEdata(8132,8,false,2777,400,false), +"K49" => AMEdata(8372.2753,0.0164,true,5398.3318,1.1133,true), [19,30] => AMEdata(8372.2753,0.0164,true,5398.3318,1.1133,true), +"Ca49" => AMEdata(8594.8500,0.0036,true,5146.4529,0.1766,true), [20,29] => AMEdata(8594.8500,0.0036,true,5146.4529,0.1766,true), +"Sc49" => AMEdata(8686.2805,0.0463,true,10129.6819,5.4445,true), [21,28] => AMEdata(8686.2805,0.0463,true,10129.6819,5.4445,true), +"Ti49" => AMEdata(8711.1625,0.0016,true,8142.3786,0.0235,true), [22,27] => AMEdata(8711.1625,0.0016,true,8142.3786,0.0235,true), +"V49" => AMEdata(8682.9135,0.0168,true,11555.4698,1.2699,true), [23,26] => AMEdata(8682.9135,0.0168,true,11555.4698,1.2699,true), +"Cr49" => AMEdata(8613.2777,0.0449,true,10582.3569,7.6343,true), [24,25] => AMEdata(8613.2777,0.0449,true,10582.3569,7.6343,true), +"Mn49" => AMEdata(8439.9150,0.0452,true,16394.5996,7.0550,true), [25,24] => AMEdata(8439.9150,0.0452,true,16394.5996,7.0550,true), +"Fe49" => AMEdata(8161.3121,0.4943,true,14813.4724,95.3451,true), [26,23] => AMEdata(8161.3121,0.4943,true,14813.4724,95.3451,true), +"Co49" => AMEdata(7840,10,false,19581,707,false), [27,22] => AMEdata(7840,10,false,19581,707,false), +"Ni49" => AMEdata(7450,12,false,17720,735,false), [28,21] => AMEdata(7450,12,false,17720,735,false), +"Cl50" => AMEdata(7651,8,false,1111,565,false), [17,33] => AMEdata(7651,8,false,1111,565,false), +"Ar50" => AMEdata(8054,10,false,4241,640,false), [18,32] => AMEdata(8054,10,false,4241,640,false), +"K50" => AMEdata(8288.5833,0.1546,true,4187.6750,7.7728,true), [19,31] => AMEdata(8288.5833,0.1546,true,4187.6750,7.7728,true), +"Ca50" => AMEdata(8550.1639,0.0317,true,6360.5456,1.5935,true), [20,30] => AMEdata(8550.1639,0.0317,true,6360.5456,1.5935,true), +"Sc50" => AMEdata(8633.4747,0.0503,true,6045.9914,3.3866,true), [21,29] => AMEdata(8633.4747,0.0503,true,6045.9914,3.3866,true), +"Ti50" => AMEdata(8755.7227,0.0017,true,10939.1732,0.0311,true), [22,28] => AMEdata(8755.7227,0.0017,true,10939.1732,0.0311,true), +"V50" => AMEdata(8695.9032,0.0019,true,9332.4013,0.8223,true), [23,27] => AMEdata(8695.9032,0.0019,true,9332.4013,0.8223,true), +"Cr50" => AMEdata(8701.0188,0.0019,true,13000.3301,2.2000,true), [24,26] => AMEdata(8701.0188,0.0019,true,13000.3301,2.2000,true), +"Mn50" => AMEdata(8532.6823,0.0023,true,13078.2790,2.2133,true), [25,25] => AMEdata(8532.6823,0.0023,true,13078.2790,2.2133,true), +"Fe50" => AMEdata(8354.0268,0.1677,true,17797.0480,25.6288,true), [26,24] => AMEdata(8354.0268,0.1677,true,17797.0480,25.6288,true), +"Co50" => AMEdata(8000.6387,2.5150,true,15881,516,false), [27,23] => AMEdata(8000.6387,2.5150,true,15881,516,false), +"Ni50" => AMEdata(7702,10,false,20061,781,false), [28,22] => AMEdata(7702,10,false,20061,781,false), +"Cl51" => AMEdata(7530,14,false,1481,806,false), [17,34] => AMEdata(7530,14,false,1481,806,false), +"Ar51" => AMEdata(7922,8,false,1331,640,false), [18,33] => AMEdata(7922,8,false,1331,640,false), +"K51" => AMEdata(8221.3350,0.2557,true,4858.9221,15.1608,true), [19,32] => AMEdata(8221.3350,0.2557,true,4858.9221,15.1608,true), +"Ca51" => AMEdata(8476.9135,0.0102,true,4814.3976,1.6672,true), [20,31] => AMEdata(8476.9135,0.0102,true,4814.3976,1.6672,true), +"Sc51" => AMEdata(8597.2213,0.0493,true,6784.5505,3.5570,true), [21,30] => AMEdata(8597.2213,0.0493,true,6784.5505,3.5570,true), +"Ti51" => AMEdata(8708.9912,0.0095,true,6372.4157,0.4776,true), [22,29] => AMEdata(8708.9912,0.0095,true,6372.4157,0.4776,true), +"V51" => AMEdata(8742.0852,0.0019,true,11051.1834,0.0609,true), [23,28] => AMEdata(8742.0852,0.0019,true,11051.1834,0.0609,true), +"Cr51" => AMEdata(8711.9923,0.0033,true,9260.6686,0.1477,true), [24,27] => AMEdata(8711.9923,0.0033,true,9260.6686,0.1477,true), +"Mn51" => AMEdata(8633.7602,0.0060,true,13687.6569,0.2981,true), [25,26] => AMEdata(8633.7602,0.0060,true,13687.6569,0.2981,true), +"Fe51" => AMEdata(8460.4977,0.0274,true,13784.0436,8.4992,true), [26,25] => AMEdata(8460.4977,0.0274,true,13784.0436,8.4992,true), +"Co51" => AMEdata(8193.2549,0.9498,true,17824.0613,134.7579,true), [27,24] => AMEdata(8193.2549,0.9498,true,17824.0613,134.7579,true), +"Ni51" => AMEdata(7870,10,false,16262,707,false), [28,23] => AMEdata(7870,10,false,16262,707,false), +"Cl52" => AMEdata(7386,13,false,2,989,false), [17,35] => AMEdata(7386,13,false,2,989,false), +"Ar52" => AMEdata(7827,12,false,2961,721,false), [18,34] => AMEdata(7827,12,false,2961,721,false), +"K52" => AMEdata(8115.0303,0.6449,true,2693.4898,35.9804,true), [19,33] => AMEdata(8115.0303,0.6449,true,2693.4898,35.9804,true), +"Ca52" => AMEdata(8429.3821,0.0129,true,6005.2800,0.8497,true), [20,32] => AMEdata(8429.3821,0.0129,true,6005.2800,0.8497,true), +"Sc52" => AMEdata(8534.6695,0.0591,true,5344.5257,3.9717,true), [21,31] => AMEdata(8534.6695,0.0591,true,5344.5257,3.9717,true), +"Ti52" => AMEdata(8691.8193,0.0528,true,7816.0507,2.7887,true), [22,30] => AMEdata(8691.8193,0.0528,true,7816.0507,2.7887,true), +"V52" => AMEdata(8714.5690,0.0031,true,7311.2445,0.1258,true), [23,29] => AMEdata(8714.5690,0.0031,true,7311.2445,0.1258,true), +"Cr52" => AMEdata(8775.9946,0.0022,true,12040.1115,0.1697,true), [24,28] => AMEdata(8775.9946,0.0022,true,12040.1115,0.1697,true), +"Mn52" => AMEdata(8670.4087,0.0025,true,10539.4793,0.3115,true), [25,27] => AMEdata(8670.4087,0.0025,true,10539.4793,0.3115,true), +"Fe52" => AMEdata(8609.6079,0.0035,true,16214.2281,1.4097,true), [26,26] => AMEdata(8609.6079,0.0035,true,16214.2281,1.4097,true), +"Co52" => AMEdata(8325.5606,0.1016,true,15073.1503,48.7248,true), [27,25] => AMEdata(8325.5606,0.1016,true,15073.1503,48.7248,true), +"Ni52" => AMEdata(8083.8977,1.5943,true,18981,507,false), [28,24] => AMEdata(8083.8977,1.5943,true,18981,507,false), +"Cu52" => AMEdata(7671,12,false,NaN ,NaN ,true), [29,23] => AMEdata(7671,12,false,NaN ,NaN ,true), +"Ar53" => AMEdata(7677,13,false,-99,921,false), [18,35] => AMEdata(7677,13,false,-99,921,false), +"K53" => AMEdata(8022.8488,2.1090,true,3229.4117,116.7010,true), [19,34] => AMEdata(8022.8488,2.1090,true,3229.4117,116.7010,true), +"Ca53" => AMEdata(8330.5778,0.8260,true,3192.7539,43.7854,true), [20,33] => AMEdata(8330.5778,0.8260,true,3192.7539,43.7854,true), +"Sc53" => AMEdata(8492.8325,0.3339,true,6317.3122,17.9634,true), [21,32] => AMEdata(8492.8325,0.3339,true,6317.3122,17.9634,true), +"Ti53" => AMEdata(8631.1256,0.0545,true,5475.0535,3.9853,true), [22,31] => AMEdata(8631.1256,0.0545,true,5475.0535,3.9853,true), +"V53" => AMEdata(8710.1425,0.0585,true,8479.9613,3.1049,true), [23,30] => AMEdata(8710.1425,0.0585,true,8479.9613,3.1049,true), +"Cr53" => AMEdata(8760.2103,0.0022,true,7939.4277,0.0966,true), [24,29] => AMEdata(8760.2103,0.0022,true,7939.4277,0.0966,true), +"Mn53" => AMEdata(8734.1798,0.0065,true,12050.2812,0.3375,true), [25,28] => AMEdata(8734.1798,0.0065,true,12050.2812,0.3375,true), +"Fe53" => AMEdata(8648.7985,0.0315,true,10686.7060,1.6763,true), [26,27] => AMEdata(8648.7985,0.0315,true,10686.7060,1.6763,true), +"Co53" => AMEdata(8477.6578,0.0326,true,16386.7154,5.5563,true), [27,26] => AMEdata(8477.6578,0.0326,true,16386.7154,5.5563,true), +"Ni53" => AMEdata(8217.0749,0.4745,true,15142.2898,86.6340,true), [28,25] => AMEdata(8217.0749,0.4745,true,15142.2898,86.6340,true), +"Cu53" => AMEdata(7891,9,false,19331,781,false), [29,24] => AMEdata(7891,9,false,19331,781,false), +"Ar54" => AMEdata(7578,15,false,2302,1062,false), [18,36] => AMEdata(7578,15,false,2302,1062,false), +"K54" => AMEdata(7891,7,false,926,415,false), [19,35] => AMEdata(7891,7,false,926,415,false), +"Ca54" => AMEdata(8247.4967,0.8970,true,3844.1978,65.2910,true), [20,34] => AMEdata(8247.4967,0.8970,true,3844.1978,65.2910,true), +"Sc54" => AMEdata(8404.8115,0.2588,true,3739.6970,22.5495,true), [21,33] => AMEdata(8404.8115,0.2588,true,3739.6970,22.5495,true), +"Ti54" => AMEdata(8599.6917,0.2932,true,6933.6974,16.0965,true), [22,32] => AMEdata(8599.6917,0.2932,true,6933.6974,16.0965,true), +"V54" => AMEdata(8662.1382,0.2070,true,6117.9103,11.6013,true), [23,31] => AMEdata(8662.1382,0.2070,true,6117.9103,11.6013,true), +"Cr54" => AMEdata(8777.9672,0.0025,true,9719.0796,0.1013,true), [24,30] => AMEdata(8777.9672,0.0025,true,9719.0796,0.1013,true), +"Mn54" => AMEdata(8737.9768,0.0186,true,8939.2149,1.0572,true), [25,29] => AMEdata(8737.9768,0.0186,true,8939.2149,1.0572,true), +"Fe54" => AMEdata(8736.3846,0.0064,true,13378.4501,1.6337,true), [26,28] => AMEdata(8736.3846,0.0064,true,13378.4501,1.6337,true), +"Co54" => AMEdata(8569.2199,0.0066,true,13422.0097,1.6951,true), [27,27] => AMEdata(8569.2199,0.0066,true,13422.0097,1.6951,true), +"Ni54" => AMEdata(8393.0328,0.0862,true,17718.8025,25.5780,true), [28,26] => AMEdata(8393.0328,0.0862,true,17718.8025,25.5780,true), +"Cu54" => AMEdata(8045,7,false,16172,640,false), [29,25] => AMEdata(8045,7,false,16172,640,false), +"Zn54" => AMEdata(7742,4,false,NaN ,NaN ,true), [30,24] => AMEdata(7742,4,false,NaN ,NaN ,true), +"K55" => AMEdata(7792,9,false,2451,640,false), [19,36] => AMEdata(7792,9,false,2451,640,false), +"Ca55" => AMEdata(8125.9260,2.9130,true,1561.1058,167.3789,true), [20,35] => AMEdata(8125.9260,2.9130,true,1561.1058,167.3789,true), +"Sc55" => AMEdata(8333.3694,1.1347,true,4475.4924,63.9553,true), [21,34] => AMEdata(8333.3694,1.1347,true,4475.4924,63.9553,true), +"Ti55" => AMEdata(8518.9696,0.5250,true,4159.9743,32.9333,true), [22,33] => AMEdata(8518.9696,0.5250,true,4159.9743,32.9333,true), +"V55" => AMEdata(8637.3391,0.4912,true,7298.1868,29.2353,true), [23,32] => AMEdata(8637.3391,0.4912,true,7298.1868,29.2353,true), +"Cr55" => AMEdata(8731.9362,0.0042,true,6246.2627,0.1859,true), [24,31] => AMEdata(8731.9362,0.0042,true,6246.2627,0.1859,true), +"Mn55" => AMEdata(8765.0247,0.0047,true,10225.6135,1.0347,true), [25,30] => AMEdata(8765.0247,0.0047,true,10225.6135,1.0347,true), +"Fe55" => AMEdata(8746.5981,0.0056,true,9298.1243,0.1898,true), [26,29] => AMEdata(8746.5981,0.0056,true,9298.1243,0.1898,true), +"Co55" => AMEdata(8669.6204,0.0074,true,14091.2467,0.3112,true), [27,28] => AMEdata(8669.6204,0.0074,true,14091.2467,0.3112,true), +"Ni55" => AMEdata(8497.3225,0.0128,true,14128.9675,4.7106,true), [28,27] => AMEdata(8497.3225,0.0128,true,14128.9675,4.7106,true), +"Cu55" => AMEdata(8233.9970,2.8284,true,18467,429,false), [29,26] => AMEdata(8233.9970,2.8284,true,18467,429,false), +"Zn55" => AMEdata(7904,7,false,16639,454,false), [30,25] => AMEdata(7904,7,false,16639,454,false), +"K56" => AMEdata(7663,11,false,562,781,false), [19,37] => AMEdata(7663,11,false,562,781,false), +"Ca56" => AMEdata(8033.1654,4.4579,true,2931.3336,296.6308,true), [20,36] => AMEdata(8033.1654,4.4579,true,2931.3336,296.6308,true), +"Sc56" => AMEdata(8233.5781,4.6369,true,2745.0587,267.0597,true), [21,35] => AMEdata(8233.5781,4.6369,true,2745.0587,267.0597,true), +"Ti56" => AMEdata(8467.9495,1.7893,true,5661.8448,104.2784,true), [22,34] => AMEdata(8467.9495,1.7893,true,5661.8448,104.2784,true), +"V56" => AMEdata(8574.7006,3.1408,true,5129.5826,177.9467,true), [23,33] => AMEdata(8574.7006,3.1408,true,5129.5826,177.9467,true), +"Cr56" => AMEdata(8723.2609,0.0103,true,8246.1219,0.6099,true), [24,32] => AMEdata(8723.2609,0.0103,true,8246.1219,0.6099,true), +"Mn56" => AMEdata(8738.3358,0.0052,true,7270.4420,0.1342,true), [25,31] => AMEdata(8738.3358,0.0052,true,7270.4420,0.1342,true), +"Fe56" => AMEdata(8790.3563,0.0048,true,11197.0596,0.2291,true), [26,30] => AMEdata(8790.3563,0.0048,true,11197.0596,0.2291,true), +"Co56" => AMEdata(8694.8386,0.0085,true,10081.8396,0.4635,true), [27,29] => AMEdata(8694.8386,0.0085,true,10081.8396,0.4635,true), +"Ni56" => AMEdata(8642.7811,0.0071,true,16643.0057,0.6718,true), [28,28] => AMEdata(8642.7811,0.0071,true,16643.0057,0.6718,true), +"Cu56" => AMEdata(8355.9907,0.1142,true,15065.6479,155.6909,true), [29,27] => AMEdata(8355.9907,0.1142,true,15065.6479,155.6909,true), +"Zn56" => AMEdata(8106,7,false,19191,565,false), [30,26] => AMEdata(8106,7,false,19191,565,false), +"Ga56" => AMEdata(7707,9,false,NaN ,NaN ,true), [31,25] => AMEdata(7707,9,false,NaN ,NaN ,true), +"K57" => AMEdata(7563,11,false,1922,848,false), [19,38] => AMEdata(7563,11,false,1922,848,false), +"Ca57" => AMEdata(7912,7,false,1121,471,false), [20,37] => AMEdata(7912,7,false,1121,471,false), +"Sc57" => AMEdata(8158.1666,3.1540,true,3935.1223,315.8260,true), [21,36] => AMEdata(8158.1666,3.1540,true,3935.1223,315.8260,true), +"Ti57" => AMEdata(8372.9008,3.6119,true,3050.1710,228.9681,true), [22,35] => AMEdata(8372.9008,3.6119,true,3050.1710,228.9681,true), +"V57" => AMEdata(8535.1967,1.4871,true,6322.9807,195.2450,true), [23,34] => AMEdata(8535.1967,1.4871,true,6322.9807,195.2450,true), +"Cr57" => AMEdata(8663.3998,0.0327,true,5311.1752,1.9506,true), [24,33] => AMEdata(8663.3998,0.0327,true,5311.1752,1.9506,true), +"Mn57" => AMEdata(8736.7146,0.0264,true,8645.9314,1.5253,true), [25,32] => AMEdata(8736.7146,0.0264,true,8645.9314,1.5253,true), +"Fe57" => AMEdata(8770.2829,0.0047,true,7646.1716,0.0169,true), [26,31] => AMEdata(8770.2829,0.0047,true,7646.1716,0.0169,true), +"Co57" => AMEdata(8741.8845,0.0090,true,11376.4582,0.5657,true), [27,30] => AMEdata(8741.8845,0.0090,true,11376.4582,0.5657,true), +"Ni57" => AMEdata(8670.9364,0.0099,true,10247.6300,0.5174,true), [28,29] => AMEdata(8670.9364,0.0099,true,10247.6300,0.5174,true), +"Cu57" => AMEdata(8503.2646,0.0088,true,16750.5997,6.4142,true), [29,28] => AMEdata(8503.2646,0.0088,true,16750.5997,6.4142,true), +"Zn57" => AMEdata(8231,4,false,15232,447,false), [30,27] => AMEdata(8231,4,false,15232,447,false), +"Ga57" => AMEdata(7916,7,false,19641,640,false), [31,26] => AMEdata(7916,7,false,19641,640,false), +"K58" => AMEdata(7437,12,false,271,922,false), [19,39] => AMEdata(7437,12,false,271,922,false), +"Ca58" => AMEdata(7828,9,false,3042,640,false), [20,38] => AMEdata(7828,9,false,3042,640,false), +"Sc58" => AMEdata(8054.9436,3.2763,true,2171.2344,261.5907,true), [21,37] => AMEdata(8054.9436,3.2763,true,2171.2344,261.5907,true), +"Ti58" => AMEdata(8307.6290,3.1610,true,4587.1382,275.6804,true), [22,36] => AMEdata(8307.6290,3.1610,true,4587.1382,275.6804,true), +"V58" => AMEdata(8458.1560,1.6520,true,4066.8385,127.9296,true), [23,35] => AMEdata(8458.1560,1.6520,true,4066.8385,127.9296,true), +"Cr58" => AMEdata(8643.9987,0.0514,true,7538.1410,3.5151,true), [24,34] => AMEdata(8643.9987,0.0514,true,7538.1410,3.5151,true), +"Mn58" => AMEdata(8696.6438,0.0466,true,6412.6071,3.0922,true), [25,33] => AMEdata(8696.6438,0.0466,true,6412.6071,3.0922,true), +"Fe58" => AMEdata(8792.2534,0.0055,true,10044.5723,0.1808,true), [26,32] => AMEdata(8792.2534,0.0055,true,10044.5723,0.1808,true), +"Co58" => AMEdata(8738.9719,0.0199,true,8572.9526,1.1760,true), [27,31] => AMEdata(8738.9719,0.0199,true,8572.9526,1.1760,true), +"Ni58" => AMEdata(8732.0621,0.0060,true,12216.2285,0.4965,true), [28,30] => AMEdata(8732.0621,0.0060,true,12216.2285,0.4965,true), +"Cu58" => AMEdata(8570.9696,0.0097,true,12430.1547,0.6305,true), [29,29] => AMEdata(8570.9696,0.0097,true,12430.1547,0.6305,true), +"Zn58" => AMEdata(8395.9467,0.8621,true,17820,206,false), [30,28] => AMEdata(8395.9467,0.8621,true,17820,206,false), +"Ga58" => AMEdata(8059,5,false,16201,500,false), [31,27] => AMEdata(8059,5,false,16201,500,false), +"Ge58" => AMEdata(7770,9,false,NaN ,NaN ,true), [32,26] => AMEdata(7770,9,false,NaN ,NaN ,true), +"K59" => AMEdata(7332,14,false,1252,1063,false), [19,40] => AMEdata(7332,14,false,1252,1063,false), +"Ca59" => AMEdata(7708,10,false,731,781,false), [20,39] => AMEdata(7708,10,false,731,781,false), +"Sc59" => AMEdata(7976.4073,4.2312,true,3421.2995,313.7352,true), [21,38] => AMEdata(7976.4073,4.2312,true,3421.2995,313.7352,true), +"Ti59" => AMEdata(8218,5,false,3033,352,false), [22,37] => AMEdata(8218,5,false,3033,352,false), +"V59" => AMEdata(8403.8034,2.3288,true,5251.3515,167.5100,true), [23,36] => AMEdata(8403.8034,2.3288,true,5251.3515,167.5100,true), +"Cr59" => AMEdata(8568.5995,0.0114,true,4195.4413,3.0553,true), [24,35] => AMEdata(8568.5995,0.0114,true,4195.4413,3.0553,true), +"Mn59" => AMEdata(8680.9224,0.0395,true,7769.0782,3.5665,true), [25,34] => AMEdata(8680.9224,0.0395,true,7769.0782,3.5665,true), +"Fe59" => AMEdata(8754.7746,0.0056,true,6581.0046,0.1066,true), [26,33] => AMEdata(8754.7746,0.0056,true,6581.0046,0.1066,true), +"Co59" => AMEdata(8768.0379,0.0067,true,10453.8636,1.1021,true), [27,32] => AMEdata(8768.0379,0.0067,true,10453.8636,1.1021,true), +"Ni59" => AMEdata(8736.5912,0.0060,true,8999.2797,0.0499,true), [28,31] => AMEdata(8736.5912,0.0060,true,8999.2797,0.0499,true), +"Cu59" => AMEdata(8642.0027,0.0090,true,12761.9215,0.5649,true), [29,30] => AMEdata(8642.0027,0.0090,true,12761.9215,0.5649,true), +"Zn59" => AMEdata(8473.7802,0.0129,true,12988.1251,50.0045,true), [30,29] => AMEdata(8473.7802,0.0129,true,12988.1251,50.0045,true), +"Ga59" => AMEdata(8232,3,false,18292,345,false), [31,28] => AMEdata(8232,3,false,18292,345,false), +"Ge59" => AMEdata(7924,7,false,16862,640,false), [32,27] => AMEdata(7924,7,false,16862,640,false), +"Ca60" => AMEdata(7627,12,false,2881,922,false), [20,40] => AMEdata(7627,12,false,2881,922,false), +"Sc60" => AMEdata(7873,8,false,1792,559,false), [21,39] => AMEdata(7873,8,false,1792,559,false), +"Ti60" => AMEdata(8152.7858,4.0054,true,4291,384,false), [22,38] => AMEdata(8152.7858,4.0054,true,4291,384,false), +"V60" => AMEdata(8322.8751,3.0324,true,3548.1026,227.9984,true), [23,37] => AMEdata(8322.8751,3.0324,true,3548.1026,227.9984,true), +"Cr60" => AMEdata(8540.1876,0.0186,true,6863.8875,1.3036,true), [24,36] => AMEdata(8540.1876,0.0186,true,6863.8875,1.3036,true), +"Mn60" => AMEdata(8628.1392,0.0388,true,5513.9355,3.2933,true), [25,35] => AMEdata(8628.1392,0.0388,true,5513.9355,3.2933,true), +"Fe60" => AMEdata(8755.8539,0.0568,true,8819.5347,3.3931,true), [26,34] => AMEdata(8755.8539,0.0568,true,8819.5347,3.3931,true), +"Co60" => AMEdata(8746.7692,0.0067,true,7491.9176,0.0706,true), [27,33] => AMEdata(8746.7692,0.0067,true,7491.9176,0.0706,true), +"Ni60" => AMEdata(8780.7769,0.0059,true,11387.7284,0.0498,true), [28,32] => AMEdata(8780.7769,0.0059,true,11387.7284,0.0498,true), +"Cu60" => AMEdata(8665.6047,0.0269,true,10058.1260,1.6236,true), [29,31] => AMEdata(8665.6047,0.0269,true,10058.1260,1.6236,true), +"Zn60" => AMEdata(8583.0524,0.0091,true,15030.1098,0.7063,true), [30,30] => AMEdata(8583.0524,0.0091,true,15030.1098,0.7063,true), +"Ga60" => AMEdata(8327,3,false,13902,263,false), [31,29] => AMEdata(8327,3,false,13902,263,false), +"Ge60" => AMEdata(8113,5,false,19232,500,false), [32,28] => AMEdata(8113,5,false,19232,500,false), +"As60" => AMEdata(7735,7,false,NaN ,NaN ,true), [33,27] => AMEdata(7735,7,false,NaN ,NaN ,true), +"Ca61" => AMEdata(7503,13,false,61,1063,false), [20,41] => AMEdata(7503,13,false,61,1063,false), +"Sc61" => AMEdata(7794,10,false,3021,781,false), [21,40] => AMEdata(7794,10,false,3021,781,false), +"Ti61" => AMEdata(8058,5,false,2342,384,false), [22,39] => AMEdata(8058,5,false,2342,384,false), +"V61" => AMEdata(8271.0417,3.8511,true,5161.0378,297.1392,true), [23,38] => AMEdata(8271.0417,3.8511,true,5161.0378,297.1392,true), +"Cr61" => AMEdata(8460.1734,0.0305,true,3659.3198,2.1726,true), [24,37] => AMEdata(8460.1734,0.0305,true,3659.3198,2.1726,true), +"Mn61" => AMEdata(8598.9157,0.0382,true,6845.5018,3.2933,true), [25,36] => AMEdata(8598.9157,0.0382,true,6845.5018,3.2933,true), +"Fe61" => AMEdata(8703.7686,0.0428,true,5578.6466,4.2900,true), [26,35] => AMEdata(8703.7686,0.0428,true,5578.6466,4.2900,true), +"Co61" => AMEdata(8756.1510,0.0138,true,9319.0592,0.8182,true), [27,34] => AMEdata(8756.1510,0.0138,true,9319.0592,0.8182,true), +"Ni61" => AMEdata(8765.0281,0.0058,true,7820.1037,0.0477,true), [28,33] => AMEdata(8765.0281,0.0058,true,7820.1037,0.0477,true), +"Cu61" => AMEdata(8715.5148,0.0156,true,11710.1184,1.8441,true), [29,32] => AMEdata(8715.5148,0.0156,true,11710.1184,1.8441,true), +"Zn61" => AMEdata(8610.3098,0.2606,true,10245.7541,15.9056,true), [30,31] => AMEdata(8610.3098,0.2606,true,10245.7541,15.9056,true), +"Ga61" => AMEdata(8446.4313,0.6228,true,15616,204,false), [31,30] => AMEdata(8446.4313,0.6228,true,15616,204,false), +"Ge61" => AMEdata(8215,5,false,14331,424,false), [32,29] => AMEdata(8215,5,false,14331,424,false), +"As61" => AMEdata(7930,5,false,19631,500,false), [33,28] => AMEdata(7930,5,false,19631,500,false), +"Sc62" => AMEdata(7688,10,false,1261,848,false), [21,41] => AMEdata(7688,10,false,1261,848,false), +"Ti62" => AMEdata(7990,6,false,3901,500,false), [22,40] => AMEdata(7990,6,false,3901,500,false), +"V62" => AMEdata(8187.7565,4.2627,true,3107.3603,353.6027,true), [23,39] => AMEdata(8187.7565,4.2627,true,3107.3603,353.6027,true), +"Cr62" => AMEdata(8427.3871,0.0556,true,6427.4274,3.9178,true), [24,38] => AMEdata(8427.3871,0.0556,true,6427.4274,3.9178,true), +"Mn62" => AMEdata(8538.5002,0.1055,true,4853.1530,6.9445,true), [25,37] => AMEdata(8538.5002,0.1055,true,4853.1530,6.9445,true), +"Fe62" => AMEdata(8692.8831,0.0451,true,8028.8719,3.8225,true), [26,36] => AMEdata(8692.8831,0.0451,true,8028.8719,3.8225,true), +"Co62" => AMEdata(8721.3347,0.2996,true,6597.5388,18.5839,true), [27,35] => AMEdata(8721.3347,0.2996,true,6597.5388,18.5839,true), +"Ni62" => AMEdata(8794.5555,0.0069,true,10595.7288,0.3059,true), [28,34] => AMEdata(8794.5555,0.0069,true,10595.7288,0.3059,true), +"Cu62" => AMEdata(8718.0839,0.0103,true,8874.7986,1.0638,true), [29,33] => AMEdata(8718.0839,0.0103,true,8874.7986,1.0638,true), +"Zn62" => AMEdata(8679.3451,0.0099,true,12890.5004,15.9058,true), [30,32] => AMEdata(8679.3451,0.0099,true,12890.5004,15.9058,true), +"Ga62" => AMEdata(8518.6449,0.0103,true,12923.6776,37.9976,true), [31,31] => AMEdata(8518.6449,0.0103,true,12923.6776,37.9976,true), +"Ge62" => AMEdata(8347,2,false,16421,331,false), [32,30] => AMEdata(8347,2,false,16421,331,false), +"As62" => AMEdata(8049,5,false,15291,424,false), [33,29] => AMEdata(8049,5,false,15291,424,false), +"Sc63" => AMEdata(7603,11,false,2312,922,false), [21,42] => AMEdata(7603,11,false,2312,922,false), +"Ti63" => AMEdata(7891,8,false,1732,640,false), [22,41] => AMEdata(7891,8,false,1732,640,false), +"V63" => AMEdata(8130.7809,5.3968,true,4598.2954,430.6326,true), [23,40] => AMEdata(8130.7809,5.3968,true,4598.2954,430.6326,true), +"Cr63" => AMEdata(8347.5398,1.1533,true,3397.0061,72.7382,true), [24,39] => AMEdata(8347.5398,1.1533,true,3397.0061,72.7382,true), +"Mn63" => AMEdata(8505.1020,0.0591,true,6434.4141,7.5290,true), [25,38] => AMEdata(8505.1020,0.0591,true,6434.4141,7.5290,true), +"Fe63" => AMEdata(8631.5499,0.0683,true,4828.8906,5.1303,true), [26,37] => AMEdata(8631.5499,0.0683,true,4828.8906,5.1303,true), +"Co63" => AMEdata(8717.7972,0.2948,true,8498.4717,26.2619,true), [27,36] => AMEdata(8717.7972,0.2948,true,8498.4717,26.2619,true), +"Ni63" => AMEdata(8763.4955,0.0068,true,6837.7698,0.0587,true), [28,35] => AMEdata(8763.4955,0.0068,true,6837.7698,0.0587,true), +"Cu63" => AMEdata(8752.1404,0.0068,true,10863.6431,0.4787,true), [29,34] => AMEdata(8752.1404,0.0068,true,10863.6431,0.4787,true), +"Zn63" => AMEdata(8686.2866,0.0248,true,9116.6587,1.6081,true), [30,33] => AMEdata(8686.2866,0.0248,true,9116.6587,1.6081,true), +"Ga63" => AMEdata(8583.9267,0.0207,true,12631.3959,1.4515,true), [31,32] => AMEdata(8583.9267,0.0207,true,12631.3959,1.4515,true), +"Ge63" => AMEdata(8418.7167,0.5914,true,12853,145,false), [32,31] => AMEdata(8418.7167,0.5914,true,12853,145,false), +"As63" => AMEdata(8193,3,false,17152,361,false), [33,30] => AMEdata(8193,3,false,17152,361,false), +"Se63" => AMEdata(7917,8,false,NaN ,NaN ,true), [34,29] => AMEdata(7917,8,false,NaN ,NaN ,true), +"Ti64" => AMEdata(7826,9,false,3691,781,false), [22,42] => AMEdata(7826,9,false,3691,781,false), +"V64" => AMEdata(8045,6,false,2651,525,false), [23,41] => AMEdata(8045,6,false,2651,525,false), +"Cr64" => AMEdata(8303.5626,4.6866,true,5532.9966,308.6157,true), [24,40] => AMEdata(8303.5626,4.6866,true,5532.9966,308.6157,true), +"Mn64" => AMEdata(8437.4175,0.0553,true,4173.2977,5.1393,true), [25,39] => AMEdata(8437.4175,0.0553,true,4173.2977,5.1393,true), +"Fe64" => AMEdata(8612.3888,0.0784,true,7405.2409,6.6093,true), [26,38] => AMEdata(8612.3888,0.0784,true,7405.2409,6.6093,true), +"Co64" => AMEdata(8675.5223,0.3126,true,6012.2068,27.2915,true), [27,37] => AMEdata(8675.5223,0.3126,true,6012.2068,27.2915,true), +"Ni64" => AMEdata(8777.4637,0.0072,true,9657.4604,0.2035,true), [28,36] => AMEdata(8777.4637,0.0072,true,9657.4604,0.2035,true), +"Cu64" => AMEdata(8739.0736,0.0067,true,7915.8680,0.0240,true), [29,35] => AMEdata(8739.0736,0.0067,true,7915.8680,0.0240,true), +"Zn64" => AMEdata(8735.9057,0.0101,true,11861.9068,1.4774,true), [30,34] => AMEdata(8735.9057,0.0101,true,11861.9068,1.4774,true), +"Ga64" => AMEdata(8611.6317,0.0223,true,10357.0450,1.9343,true), [31,33] => AMEdata(8611.6317,0.0223,true,10357.0450,1.9343,true), +"Ge64" => AMEdata(8528.8243,0.0582,true,15465.6000,37.4456,true), [32,32] => AMEdata(8528.8243,0.0582,true,15465.6000,37.4456,true), +"As64" => AMEdata(8286,3,false,14103,285,false), [33,31] => AMEdata(8286,3,false,14103,285,false), +"Se64" => AMEdata(8075,8,false,18081,707,false), [34,30] => AMEdata(8075,8,false,18081,707,false), +"Ti65" => AMEdata(7726,11,false,1381,922,false), [22,43] => AMEdata(7726,11,false,1381,922,false), +"V65" => AMEdata(7981,8,false,3862,640,false), [23,42] => AMEdata(7981,8,false,3862,640,false), +"Cr65" => AMEdata(8218,3,false,2741,361,false), [24,41] => AMEdata(8218,3,false,2741,361,false), +"Mn65" => AMEdata(8400.6822,0.0573,true,6049.6219,5.1393,true), [25,40] => AMEdata(8400.6822,0.0573,true,6049.6219,5.1393,true), +"Fe65" => AMEdata(8546.3470,0.0786,true,4319.6679,7.1626,true), [26,39] => AMEdata(8546.3470,0.0786,true,4319.6679,7.1626,true), +"Co65" => AMEdata(8656.8848,0.0320,true,7464.0817,20.1135,true), [27,38] => AMEdata(8656.8848,0.0320,true,7464.0817,20.1135,true), +"Ni65" => AMEdata(8736.2424,0.0074,true,6098.0807,0.1378,true), [28,37] => AMEdata(8736.2424,0.0074,true,6098.0807,0.1378,true), +"Cu65" => AMEdata(8757.0967,0.0099,true,9910.5771,0.6589,true), [29,36] => AMEdata(8757.0967,0.0099,true,9910.5771,0.6589,true), +"Zn65" => AMEdata(8724.2660,0.0099,true,7979.3248,0.1681,true), [30,35] => AMEdata(8724.2660,0.0099,true,7979.3248,0.1681,true), +"Ga65" => AMEdata(8662.1601,0.0122,true,11895.9779,1.5688,true), [31,34] => AMEdata(8662.1601,0.0122,true,11895.9779,1.5688,true), +"Ge65" => AMEdata(8555.0584,0.0333,true,10234.0385,4.3091,true), [32,33] => AMEdata(8555.0584,0.0333,true,10234.0385,4.3091,true), +"As65" => AMEdata(8396.2351,1.3041,true,15476,220,false), [33,32] => AMEdata(8396.2351,1.3041,true,15476,220,false), +"Se65" => AMEdata(8170,5,false,14231,583,false), [34,31] => AMEdata(8170,5,false,14231,583,false), +"Br65" => AMEdata(7904,8,false,NaN ,NaN ,true), [35,30] => AMEdata(7904,8,false,NaN ,NaN ,true), +"V66" => AMEdata(7894,8,false,2261,707,false), [23,43] => AMEdata(7894,8,false,2261,707,false), +"Cr66" => AMEdata(8168,5,false,4901,361,false), [24,42] => AMEdata(8168,5,false,4901,361,false), +"Mn66" => AMEdata(8331.7986,0.1694,true,3854.3662,11.7826,true), [25,41] => AMEdata(8331.7986,0.1694,true,3854.3662,11.7826,true), +"Fe66" => AMEdata(8521.7245,0.0621,true,6921.2629,6.5521,true), [26,40] => AMEdata(8521.7245,0.0621,true,6921.2629,6.5521,true), +"Co66" => AMEdata(8605.9419,0.2117,true,5294.6538,14.1268,true), [27,39] => AMEdata(8605.9419,0.2117,true,5294.6538,14.1268,true), +"Ni66" => AMEdata(8739.5086,0.0212,true,8951.8149,1.4784,true), [28,38] => AMEdata(8739.5086,0.0212,true,8951.8149,1.4784,true), +"Cu66" => AMEdata(8731.4730,0.0098,true,7065.9299,0.0936,true), [29,37] => AMEdata(8731.4730,0.0098,true,7065.9299,0.0936,true), +"Zn66" => AMEdata(8759.6335,0.0113,true,11058.5222,0.9172,true), [30,36] => AMEdata(8759.6335,0.0113,true,11058.5222,0.9172,true), +"Ga66" => AMEdata(8669.3631,0.0166,true,9137.5602,1.3088,true), [31,35] => AMEdata(8669.3631,0.0166,true,9137.5602,1.3088,true), +"Ge66" => AMEdata(8625.4383,0.0364,true,13200.1354,3.2325,true), [32,34] => AMEdata(8625.4383,0.0364,true,13200.1354,3.2325,true), +"As66" => AMEdata(8468.4034,0.0861,true,13159.3454,84.9562,true), [33,33] => AMEdata(8468.4034,0.0861,true,13159.3454,84.9562,true), +"Se66" => AMEdata(8300,3,false,16712,361,false), [34,32] => AMEdata(8300,3,false,16712,361,false), +"Br66" => AMEdata(8014,6,false,15151,640,false), [35,31] => AMEdata(8014,6,false,15151,640,false), +"V67" => AMEdata(7829,9,false,3515,781,false), [23,44] => AMEdata(7829,9,false,3515,781,false), +"Cr67" => AMEdata(8079,6,false,2201,500,false), [24,43] => AMEdata(8079,6,false,2201,500,false), +"Mn67" => AMEdata(8281,3,false,4901,201,false), [25,42] => AMEdata(8281,3,false,4901,201,false), +"Fe67" => AMEdata(8449.9359,0.0570,true,3711.8871,5.6021,true), [26,41] => AMEdata(8449.9359,0.0570,true,3711.8871,5.6021,true), +"Co67" => AMEdata(8581.7422,0.0962,true,6984.5604,15.3864,true), [27,40] => AMEdata(8581.7422,0.0962,true,6984.5604,15.3864,true), +"Ni67" => AMEdata(8695.7505,0.0431,true,5807.7129,3.2079,true), [28,39] => AMEdata(8695.7505,0.0431,true,5807.7129,3.2079,true), +"Cu67" => AMEdata(8737.4597,0.0133,true,9132.5825,1.0720,true), [29,38] => AMEdata(8737.4597,0.0133,true,9132.5825,1.0720,true), +"Zn67" => AMEdata(8734.1534,0.0113,true,7052.4655,0.2337,true), [30,37] => AMEdata(8734.1534,0.0113,true,7052.4655,0.2337,true), +"Ga67" => AMEdata(8707.5330,0.0176,true,11226.7454,1.3859,true), [31,36] => AMEdata(8707.5330,0.0176,true,11226.7454,1.3859,true), +"Ge67" => AMEdata(8633.0884,0.0645,true,9137.9954,4.9416,true), [32,35] => AMEdata(8633.0884,0.0645,true,9137.9954,4.9416,true), +"As67" => AMEdata(8530.5685,0.0066,true,12633.4666,5.6993,true), [33,34] => AMEdata(8530.5685,0.0066,true,12633.4666,5.6993,true), +"Se67" => AMEdata(8369.5344,1.0010,true,12991,211,false), [34,33] => AMEdata(8369.5344,1.0010,true,12991,211,false), +"Br67" => AMEdata(8148,4,false,17031,500,false), [35,32] => AMEdata(8148,4,false,17031,500,false), +"Kr67" => AMEdata(7883,6,false,NaN ,NaN ,true), [36,31] => AMEdata(7883,6,false,NaN ,NaN ,true), +"Cr68" => AMEdata(8026,7,false,4492,640,false), [24,44] => AMEdata(8026,7,false,4492,640,false), +"Mn68" => AMEdata(8209,4,false,3411,361,false), [25,43] => AMEdata(8209,4,false,3411,361,false), +"Fe68" => AMEdata(8418,3,false,6260,193,false), [26,42] => AMEdata(8418,3,false,6260,193,false), +"Co68" => AMEdata(8520.1301,0.0567,true,4392.1252,7.5103,true), [27,41] => AMEdata(8520.1301,0.0567,true,4392.1252,7.5103,true), +"Ni68" => AMEdata(8682.4667,0.0438,true,7792.4523,4.1501,true), [28,40] => AMEdata(8682.4667,0.0438,true,7792.4523,4.1501,true), +"Cu68" => AMEdata(8701.8913,0.0233,true,6318.8075,1.8176,true), [29,39] => AMEdata(8701.8913,0.0233,true,6318.8075,1.8176,true), +"Zn68" => AMEdata(8755.6820,0.0115,true,10198.0963,0.1927,true), [30,38] => AMEdata(8755.6820,0.0115,true,10198.0963,0.1927,true), +"Ga68" => AMEdata(8701.2195,0.0210,true,8278.2165,1.6524,true), [31,37] => AMEdata(8701.2195,0.0210,true,8278.2165,1.6524,true), +"Ge68" => AMEdata(8688.1371,0.0276,true,12376.3989,4.7092,true), [32,36] => AMEdata(8688.1371,0.0276,true,12376.3989,4.7092,true), +"As68" => AMEdata(8557.7457,0.0271,true,10378.6133,1.8981,true), [33,35] => AMEdata(8557.7457,0.0271,true,10378.6133,1.8981,true), +"Se68" => AMEdata(8477.0482,0.0073,true,15680.4728,67.0694,true), [34,34] => AMEdata(8477.0482,0.0073,true,15680.4728,67.0694,true), +"Br68" => AMEdata(8239,4,false,14333,396,false), [35,33] => AMEdata(8239,4,false,14333,396,false), +"Kr68" => AMEdata(8034,7,false,18146,656,false), [36,32] => AMEdata(8034,7,false,18146,656,false), +"Cr69" => AMEdata(7939,7,false,2011,707,false), [24,45] => AMEdata(7939,7,false,2011,707,false), +"Mn69" => AMEdata(8155,6,false,4511,500,false), [25,44] => AMEdata(8155,6,false,4511,500,false), +"Fe69" => AMEdata(8345,3,false,3374,278,false), [26,43] => AMEdata(8345,3,false,3374,278,false), +"Co69" => AMEdata(8495.4062,1.2420,true,6814.1750,85.7843,true), [27,42] => AMEdata(8495.4062,1.2420,true,6814.1750,85.7843,true), +"Ni69" => AMEdata(8623.0998,0.0540,true,4586.1516,4.7716,true), [28,41] => AMEdata(8623.0998,0.0540,true,4586.1516,4.7716,true), +"Cu69" => AMEdata(8695.2044,0.0203,true,8240.4961,2.1118,true), [29,40] => AMEdata(8695.2044,0.0203,true,8240.4961,2.1118,true), +"Zn69" => AMEdata(8722.7311,0.0115,true,6482.0700,0.1600,true), [30,39] => AMEdata(8722.7311,0.0115,true,6482.0700,0.1600,true), +"Ga69" => AMEdata(8724.5798,0.0174,true,10313.0833,1.8549,true), [31,38] => AMEdata(8724.5798,0.0174,true,10313.0833,1.8549,true), +"Ge69" => AMEdata(8680.9640,0.0191,true,8193.1934,2.2928,true), [32,37] => AMEdata(8680.9640,0.0191,true,8193.1934,2.2928,true), +"As69" => AMEdata(8611.8214,0.4638,true,12288.9721,32.0526,true), [33,36] => AMEdata(8611.8214,0.4638,true,12288.9721,32.0526,true), +"Se69" => AMEdata(8503.7082,0.0216,true,10316.5835,1.5704,true), [34,35] => AMEdata(8503.7082,0.0216,true,10316.5835,1.5704,true), +"Br69" => AMEdata(8344.9026,0.6087,true,15539,262,false), [35,34] => AMEdata(8344.9026,0.6087,true,15539,262,false), +"Kr69" => AMEdata(8129,4,false,14585,583,false), [36,33] => AMEdata(8129,4,false,14585,583,false), +"Cr70" => AMEdata(7884,9,false,4082,781,false), [24,46] => AMEdata(7884,9,false,4082,781,false), +"Mn70" => AMEdata(8084,7,false,3161,640,false), [25,45] => AMEdata(8084,7,false,3161,640,false), +"Fe70" => AMEdata(8308,4,false,5762,361,false), [26,44] => AMEdata(8308,4,false,5762,361,false), +"Co70" => AMEdata(8434.1980,0.1570,true,4210.8339,86.3995,true), [27,43] => AMEdata(8434.1980,0.1570,true,4210.8339,86.3995,true), +"Ni70" => AMEdata(8604.2917,0.0306,true,7306.5305,4.2986,true), [28,42] => AMEdata(8604.2917,0.0306,true,7306.5305,4.2986,true), +"Cu70" => AMEdata(8646.8655,0.0155,true,5311.4777,1.7670,true), [29,41] => AMEdata(8646.8655,0.0155,true,5311.4777,1.7670,true), +"Zn70" => AMEdata(8729.8086,0.0274,true,9218.1598,2.0490,true), [30,40] => AMEdata(8729.8086,0.0274,true,9218.1598,2.0490,true), +"Ga70" => AMEdata(8709.2808,0.0172,true,7653.6486,0.1696,true), [31,39] => AMEdata(8709.2808,0.0172,true,7653.6486,0.1696,true), +"Ge70" => AMEdata(8721.7028,0.0117,true,11532.6802,1.5500,true), [32,38] => AMEdata(8721.7028,0.0117,true,11532.6802,1.5500,true), +"As70" => AMEdata(8621.5541,0.0200,true,9293.1099,32.0299,true), [33,37] => AMEdata(8621.5541,0.0200,true,9293.1099,32.0299,true), +"Se70" => AMEdata(8576.0338,0.0226,true,13566.5034,2.1744,true), [34,36] => AMEdata(8576.0338,0.0226,true,13566.5034,2.1744,true), +"Br70" => AMEdata(8414.7964,0.2129,true,13237.4672,44.5687,true), [35,35] => AMEdata(8414.7964,0.2129,true,13237.4672,44.5687,true), +"Kr70" => AMEdata(8256,3,false,17031,361,false), [36,34] => AMEdata(8256,3,false,17031,361,false), +"Mn71" => AMEdata(8030,7,false,4241,707,false), [25,46] => AMEdata(8030,7,false,4241,707,false), +"Fe71" => AMEdata(8235,6,false,3111,500,false), [26,45] => AMEdata(8235,6,false,3111,500,false), +"Co71" => AMEdata(8398.7344,6.5497,true,5916.2850,465.1598,true), [27,44] => AMEdata(8398.7344,6.5497,true,5916.2850,465.1598,true), +"Ni71" => AMEdata(8543.1564,0.0315,true,4263.6853,3.0964,true), [28,43] => AMEdata(8543.1564,0.0315,true,4263.6853,3.0964,true), +"Cu71" => AMEdata(8635.0233,0.0210,true,7806.0719,1.8415,true), [29,42] => AMEdata(8635.0233,0.0210,true,7806.0719,1.8415,true), +"Zn71" => AMEdata(8689.0417,0.0374,true,5835.3561,3.1944,true), [30,41] => AMEdata(8689.0417,0.0374,true,5835.3561,3.1944,true), +"Ga71" => AMEdata(8717.6050,0.0114,true,9300.2946,1.4471,true), [31,40] => AMEdata(8717.6050,0.0114,true,9300.2946,1.4471,true), +"Ge71" => AMEdata(8703.3118,0.0115,true,7415.9386,0.1060,true), [32,39] => AMEdata(8703.3118,0.0115,true,7415.9386,0.1060,true), +"As71" => AMEdata(8663.9350,0.0586,true,11630.6016,4.3912,true), [33,38] => AMEdata(8663.9350,0.0586,true,11630.6016,4.3912,true), +"Se71" => AMEdata(8586.0606,0.0394,true,9287.9332,3.2120,true), [34,37] => AMEdata(8586.0606,0.0394,true,9287.9332,3.2120,true), +"Br71" => AMEdata(8481.4629,0.0761,true,13148.1176,15.8527,true), [35,36] => AMEdata(8481.4629,0.0761,true,13148.1176,15.8527,true), +"Kr71" => AMEdata(8327.1310,1.8136,true,13298,238,false), [36,35] => AMEdata(8327.1310,1.8136,true,13298,238,false), +"Rb71" => AMEdata(8118,6,false,NaN ,NaN ,true), [37,34] => AMEdata(8118,6,false,NaN ,NaN ,true), +"Mn72" => AMEdata(7955,8,false,2621,781,false), [25,47] => AMEdata(7955,8,false,2621,781,false), +"Fe72" => AMEdata(8195,7,false,5391,640,false), [26,46] => AMEdata(8195,7,false,5391,640,false), +"Co72" => AMEdata(8338,4,false,4002,553,false), [27,45] => AMEdata(8338,4,false,4002,553,false), +"Ni72" => AMEdata(8520.2118,0.0311,true,6891.1508,3.1616,true), [28,44] => AMEdata(8520.2118,0.0311,true,6891.1508,3.1616,true), +"Cu72" => AMEdata(8586.5256,0.0194,true,5143.1899,2.0429,true), [29,43] => AMEdata(8586.5256,0.0194,true,5143.1899,2.0429,true), +"Zn72" => AMEdata(8691.8053,0.0298,true,8888.0266,3.4107,true), [30,42] => AMEdata(8691.8053,0.0298,true,8888.0266,3.4107,true), +"Ga72" => AMEdata(8687.0893,0.0114,true,6520.4752,0.1888,true), [31,41] => AMEdata(8687.0893,0.0114,true,6520.4752,0.1888,true), +"Ge72" => AMEdata(8731.7459,0.0011,true,10750.5714,0.8184,true), [32,40] => AMEdata(8731.7459,0.0011,true,10750.5714,0.8184,true), +"As72" => AMEdata(8660.3786,0.0567,true,8407.8695,5.8312,true), [33,39] => AMEdata(8660.3786,0.0567,true,8407.8695,5.8312,true), +"Se72" => AMEdata(8644.4902,0.0272,true,12792.9921,3.4111,true), [34,38] => AMEdata(8644.4902,0.0272,true,12792.9921,3.4111,true), +"Br72" => AMEdata(8511.3126,0.0142,true,10630.6420,5.4983,true), [35,37] => AMEdata(8511.3126,0.0142,true,10630.6420,5.4983,true), +"Kr72" => AMEdata(8429.3193,0.1113,true,15684.6892,129.0175,true), [36,36] => AMEdata(8429.3193,0.1113,true,15684.6892,129.0175,true), +"Rb72" => AMEdata(8202,7,false,14111,640,false), [37,35] => AMEdata(8202,7,false,14111,640,false), +"Mn73" => AMEdata(7895,8,false,3602,848,false), [25,48] => AMEdata(7895,8,false,3602,848,false), +"Fe73" => AMEdata(8121,7,false,2811,707,false), [26,47] => AMEdata(8121,7,false,2811,707,false), +"Co73" => AMEdata(8302,4,false,5741,424,false), [27,46] => AMEdata(8302,4,false,5741,424,false), +"Ni73" => AMEdata(8457.6529,0.0332,true,3953.4090,3.2960,true), [28,45] => AMEdata(8457.6529,0.0332,true,3953.4090,3.2960,true), +"Cu73" => AMEdata(8568.5699,0.0266,true,7275.7566,2.3923,true), [29,44] => AMEdata(8568.5699,0.0266,true,7275.7566,2.3923,true), +"Zn73" => AMEdata(8648.3455,0.0255,true,5519.2341,2.8391,true), [30,43] => AMEdata(8648.3455,0.0255,true,5519.2341,2.8391,true), +"Ga73" => AMEdata(8693.8740,0.0230,true,9182.3777,1.8657,true), [31,42] => AMEdata(8693.8740,0.0230,true,9182.3777,1.8657,true), +"Ge73" => AMEdata(8705.0500,0.0008,true,6782.9403,0.0500,true), [32,41] => AMEdata(8705.0500,0.0008,true,6782.9403,0.0500,true), +"As73" => AMEdata(8689.6099,0.0528,true,10794.2664,5.6132,true), [33,40] => AMEdata(8689.6099,0.0528,true,10794.2664,5.6132,true), +"Se73" => AMEdata(8641.5591,0.1017,true,8430.5254,7.6771,true), [34,39] => AMEdata(8641.5591,0.1017,true,8430.5254,7.6771,true), +"Br73" => AMEdata(8568.0803,0.0923,true,12655.3542,6.8187,true), [35,38] => AMEdata(8568.0803,0.0923,true,12655.3542,6.8187,true), +"Kr73" => AMEdata(8460.1847,0.0901,true,10682.4939,10.3654,true), [36,37] => AMEdata(8460.1847,0.0901,true,10682.4939,10.3654,true), +"Rb73" => AMEdata(8305.0821,0.5588,true,15753,502,false), [37,36] => AMEdata(8305.0821,0.5588,true,15753,502,false), +"Sr73" => AMEdata(8102,5,false,NaN ,NaN ,true), [38,35] => AMEdata(8102,5,false,NaN ,NaN ,true), +"Fe74" => AMEdata(8076,7,false,4741,707,false), [26,48] => AMEdata(8076,7,false,4741,707,false), +"Co74" => AMEdata(8239,5,false,3642,500,false), [27,47] => AMEdata(8239,5,false,3642,500,false), +"Ni74" => AMEdata(8433,3,false,6664,200,false), [28,46] => AMEdata(8433,3,false,6664,200,false), +"Cu74" => AMEdata(8521.5633,0.0831,true,5090.0858,6.4473,true), [29,45] => AMEdata(8521.5633,0.0831,true,5090.0858,6.4473,true), +"Zn74" => AMEdata(8642.7547,0.0340,true,8234.6277,3.1299,true), [30,44] => AMEdata(8642.7547,0.0340,true,8234.6277,3.1299,true), +"Ga74" => AMEdata(8663.1676,0.0405,true,6421.6005,3.4315,true), [31,43] => AMEdata(8663.1676,0.0405,true,6421.6005,3.4315,true), +"Ge74" => AMEdata(8725.2011,0.0003,true,10196.2366,0.0555,true), [32,42] => AMEdata(8725.2011,0.0003,true,10196.2366,0.0555,true), +"As74" => AMEdata(8680.0020,0.0229,true,7978.6253,4.2087,true), [33,41] => AMEdata(8680.0020,0.0229,true,7978.6253,4.2087,true), +"Se74" => AMEdata(8687.7155,0.0003,true,12057.1324,7.4237,true), [34,40] => AMEdata(8687.7155,0.0003,true,12057.1324,7.4237,true), +"Br74" => AMEdata(8583.5615,0.0789,true,9713.6928,8.9159,true), [35,39] => AMEdata(8583.5615,0.0789,true,9713.6928,8.9159,true), +"Kr74" => AMEdata(8533.0390,0.0272,true,13851.4042,6.8790,true), [36,38] => AMEdata(8533.0390,0.0272,true,13851.4042,6.8790,true), +"Rb74" => AMEdata(8381.7123,0.0409,true,13975.7229,40.9064,true), [37,37] => AMEdata(8381.7123,0.0409,true,13975.7229,40.9064,true), +"Sr74" => AMEdata(8221,1,false,16948,413,false), [38,36] => AMEdata(8221,1,false,16948,413,false), +"Fe75" => AMEdata(7996,8,false,2112,781,false), [26,49] => AMEdata(7996,8,false,2112,781,false), +"Co75" => AMEdata(8197,5,false,5091,565,false), [27,48] => AMEdata(8197,5,false,5091,565,false), +"Ni75" => AMEdata(8369,3,false,3611,283,false), [28,47] => AMEdata(8369,3,false,3611,283,false), +"Cu75" => AMEdata(8495.0801,0.0096,true,6535.3248,6.1896,true), [29,46] => AMEdata(8495.0801,0.0096,true,6535.3248,6.1896,true), +"Zn75" => AMEdata(8592.4981,0.0261,true,4873.5139,3.1862,true), [30,45] => AMEdata(8592.4981,0.0261,true,4873.5139,3.1862,true), +"Ga75" => AMEdata(8660.7565,0.0089,true,8482.3312,3.0682,true), [31,44] => AMEdata(8660.7565,0.0089,true,8482.3312,3.0682,true), +"Ge75" => AMEdata(8695.6096,0.0007,true,6505.8400,0.0500,true), [32,43] => AMEdata(8695.6096,0.0007,true,6505.8400,0.0500,true), +"As75" => AMEdata(8700.8748,0.0118,true,10245.4572,1.9099,true), [33,42] => AMEdata(8700.8748,0.0118,true,10245.4572,1.9099,true), +"Se75" => AMEdata(8678.9139,0.0010,true,8027.5966,0.0715,true), [34,41] => AMEdata(8678.9139,0.0010,true,8027.5966,0.0715,true), +"Br75" => AMEdata(8627.6497,0.0571,true,11890.1764,7.2396,true), [35,40] => AMEdata(8627.6497,0.0571,true,11890.1764,7.2396,true), +"Kr75" => AMEdata(8553.4399,0.1081,true,10063.1057,8.3504,true), [36,39] => AMEdata(8553.4399,0.1081,true,10063.1057,8.3504,true), +"Rb75" => AMEdata(8448.2762,0.0157,true,13374.0038,3.2490,true), [37,38] => AMEdata(8448.2762,0.0157,true,13374.0038,3.2490,true), +"Sr75" => AMEdata(8296.5116,2.9334,true,13863,242,false), [38,37] => AMEdata(8296.5116,2.9334,true,13863,242,false), +"Y75" => AMEdata(8089,4,false,NaN ,NaN ,true), [39,36] => AMEdata(8089,4,false,NaN ,NaN ,true), +"Fe76" => AMEdata(7943,8,false,3962,848,false), [26,50] => AMEdata(7943,8,false,3962,848,false), +"Co76" => AMEdata(8131,7,false,3171,640,false), [27,49] => AMEdata(8131,7,false,3171,640,false), +"Ni76" => AMEdata(8338,4,false,6021,361,false), [28,48] => AMEdata(8338,4,false,6021,361,false), +"Cu76" => AMEdata(8443.6018,0.0120,true,4582.7262,1.1613,true), [29,47] => AMEdata(8443.6018,0.0120,true,4582.7262,1.1613,true), +"Zn76" => AMEdata(8582.2735,0.0192,true,7815.4258,2.4384,true), [30,46] => AMEdata(8582.2735,0.0192,true,7815.4258,2.4384,true), +"Ga76" => AMEdata(8624.5272,0.0257,true,5907.3269,2.0679,true), [31,45] => AMEdata(8624.5272,0.0257,true,5907.3269,2.0679,true), +"Ge76" => AMEdata(8705.2364,0.0003,true,9427.2434,0.0543,true), [32,44] => AMEdata(8705.2364,0.0003,true,9427.2434,0.0543,true), +"As76" => AMEdata(8682.8172,0.0117,true,7328.4988,0.0671,true), [33,43] => AMEdata(8682.8172,0.0117,true,7328.4988,0.0671,true), +"Se76" => AMEdata(8711.4781,0.0003,true,11153.7883,0.0746,true), [34,42] => AMEdata(8711.4781,0.0003,true,11153.7883,0.0746,true), +"Br76" => AMEdata(8635.8830,0.1227,true,9253.3767,10.2595,true), [35,41] => AMEdata(8635.8830,0.1227,true,9253.3767,10.2595,true), +"Kr76" => AMEdata(8608.8077,0.0528,true,12761.3923,9.0433,true), [36,40] => AMEdata(8608.8077,0.0528,true,12761.3923,9.0433,true), +"Rb76" => AMEdata(8486.2161,0.0123,true,11331.7049,1.5074,true), [37,39] => AMEdata(8486.2161,0.0123,true,11331.7049,1.5074,true), +"Sr76" => AMEdata(8393.9294,0.4535,true,15700.2618,222.6864,true), [38,38] => AMEdata(8393.9294,0.4535,true,15700.2618,222.6864,true), +"Y76" => AMEdata(8173,4,false,14501,424,false), [39,37] => AMEdata(8173,4,false,14501,424,false), +"Co77" => AMEdata(8082,8,false,4321,781,false), [27,50] => AMEdata(8082,8,false,4321,781,false), +"Ni77" => AMEdata(8272,5,false,3231,500,false), [28,49] => AMEdata(8272,5,false,3231,500,false), +"Cu77" => AMEdata(8411.2501,0.0157,true,5952.5186,1.5165,true), [29,48] => AMEdata(8411.2501,0.0157,true,5952.5186,1.5165,true), +"Zn77" => AMEdata(8530.0037,0.0256,true,4557.4972,2.4511,true), [30,47] => AMEdata(8530.0037,0.0256,true,4557.4972,2.4511,true), +"Ga77" => AMEdata(8613.3907,0.0315,true,7767.0225,3.1132,true), [31,46] => AMEdata(8613.3907,0.0315,true,7767.0225,3.1132,true), +"Ge77" => AMEdata(8671.0293,0.0007,true,6071.2900,0.0500,true), [32,45] => AMEdata(8671.0293,0.0007,true,6071.2900,0.0500,true), +"As77" => AMEdata(8695.9789,0.0220,true,9696.2686,1.9093,true), [33,44] => AMEdata(8695.9789,0.0220,true,9696.2686,1.9093,true), +"Se77" => AMEdata(8694.6908,0.0008,true,7418.8557,0.0603,true), [34,43] => AMEdata(8694.6908,0.0008,true,7418.8557,0.0603,true), +"Br77" => AMEdata(8666.8073,0.0365,true,11017.0575,9.7363,true), [35,42] => AMEdata(8666.8073,0.0365,true,11017.0575,9.7363,true), +"Kr77" => AMEdata(8616.8370,0.0254,true,9227.0636,4.4646,true), [36,41] => AMEdata(8616.8370,0.0254,true,9227.0636,4.4646,true), +"Rb77" => AMEdata(8537.3396,0.0169,true,12422.7292,1.6063,true), [37,40] => AMEdata(8537.3396,0.0169,true,12422.7292,1.6063,true), +"Sr77" => AMEdata(8435.9188,0.1028,true,11627.1158,35.3631,true), [38,39] => AMEdata(8435.9188,0.1028,true,11627.1158,35.3631,true), +"Y77" => AMEdata(8278,3,false,16260,362,false), [39,38] => AMEdata(8278,3,false,16260,362,false), +"Zr77" => AMEdata(8075,5,false,NaN ,NaN ,true), [40,37] => AMEdata(8075,5,false,NaN ,NaN ,true), +"Co78" => AMEdata(7997,9,false,1482,922,false), [27,51] => AMEdata(7997,9,false,1482,922,false), +"Ni78" => AMEdata(8238,5,false,5601,565,false), [28,50] => AMEdata(8238,5,false,5601,565,false), +"Cu78" => AMEdata(8354.6695,0.1709,true,3997.9642,13.3866,true), [29,49] => AMEdata(8354.6695,0.1709,true,3997.9642,13.3866,true), +"Zn78" => AMEdata(8507.3800,0.0249,true,6765.3572,2.7686,true), [30,48] => AMEdata(8507.3800,0.0249,true,6765.3572,2.7686,true), +"Ga78" => AMEdata(8577.1043,0.0135,true,5783.0509,2.6399,true), [31,47] => AMEdata(8577.1043,0.0135,true,5783.0509,2.6399,true), +"Ge78" => AMEdata(8671.6636,0.0453,true,8720.5063,3.5359,true), [32,46] => AMEdata(8671.6636,0.0453,true,8720.5063,3.5359,true), +"As78" => AMEdata(8673.8760,0.1254,true,6971.9534,9.8926,true), [33,45] => AMEdata(8673.8760,0.1254,true,6971.9534,9.8926,true), +"Se78" => AMEdata(8717.8072,0.0023,true,10497.7727,0.1684,true), [34,44] => AMEdata(8717.8072,0.0023,true,10497.7727,0.1684,true), +"Br78" => AMEdata(8661.9594,0.0459,true,8288.6683,4.5503,true), [35,43] => AMEdata(8661.9594,0.0459,true,8288.6683,4.5503,true), +"Kr78" => AMEdata(8661.2385,0.0039,true,12080.1499,1.9801,true), [36,42] => AMEdata(8661.2385,0.0039,true,12080.1499,1.9801,true), +"Rb78" => AMEdata(8558.3512,0.0415,true,10176.2455,3.4902,true), [37,41] => AMEdata(8558.3512,0.0415,true,10176.2455,3.4902,true), +"Sr78" => AMEdata(8500.0971,0.0955,true,13441.8243,10.8730,true), [38,40] => AMEdata(8500.0971,0.0955,true,13441.8243,10.8730,true), +"Y78" => AMEdata(8349,4,false,13806,361,false), [39,39] => AMEdata(8349,4,false,13806,361,false), +"Zr78" => AMEdata(8194,5,false,17321,565,false), [40,38] => AMEdata(8194,5,false,17321,565,false), +"Ni79" => AMEdata(8150,6,false,1352,640,false), [28,51] => AMEdata(8150,6,false,1352,640,false), +"Cu79" => AMEdata(8320.9380,1.3289,true,5689.8828,105.8225,true), [29,50] => AMEdata(8320.9380,1.3289,true,5689.8828,105.8225,true), +"Zn79" => AMEdata(8450.5825,0.0282,true,4020.3778,2.9520,true), [30,49] => AMEdata(8450.5825,0.0282,true,4020.3778,2.9520,true), +"Ga79" => AMEdata(8556.0725,0.0153,true,6915.5881,1.6003,true), [31,48] => AMEdata(8556.0725,0.0153,true,6915.5881,1.6003,true), +"Ge79" => AMEdata(8634.5089,0.4704,true,5736.4394,37.3287,true), [32,47] => AMEdata(8634.5089,0.4704,true,5736.4394,37.3287,true), +"As79" => AMEdata(8676.6172,0.0674,true,8890.4294,11.0544,true), [33,46] => AMEdata(8676.6172,0.0674,true,8890.4294,11.0544,true), +"Se79" => AMEdata(8695.5923,0.0028,true,6962.8323,0.1327,true), [34,45] => AMEdata(8695.5923,0.0028,true,6962.8323,0.1327,true), +"Br79" => AMEdata(8687.5956,0.0127,true,10687.2175,3.7150,true), [35,44] => AMEdata(8687.5956,0.0127,true,10687.2175,3.7150,true), +"Kr79" => AMEdata(8657.1130,0.0441,true,8335.3244,3.4920,true), [36,43] => AMEdata(8657.1130,0.0441,true,8335.3244,3.4920,true), +"Rb79" => AMEdata(8601.1401,0.0246,true,11938.6690,3.7756,true), [37,42] => AMEdata(8601.1401,0.0246,true,11938.6690,3.7756,true), +"Sr79" => AMEdata(8523.8558,0.0939,true,10377.0328,10.5171,true), [38,41] => AMEdata(8523.8558,0.0939,true,10377.0328,10.5171,true), +"Y79" => AMEdata(8416.7788,1.0140,true,13701,309,false), [39,40] => AMEdata(8416.7788,1.0140,true,13701,309,false), +"Zr79" => AMEdata(8267,4,false,13992,500,false), [40,39] => AMEdata(8267,4,false,13992,500,false), +"Nb79" => AMEdata(8066,6,false,NaN ,NaN ,true), [41,38] => AMEdata(8066,6,false,NaN ,NaN ,true), +"Ni80" => AMEdata(8088,7,false,3151,781,false), [28,52] => AMEdata(8088,7,false,3151,781,false), +"Cu80" => AMEdata(8246,4,false,2343,318,false), [29,51] => AMEdata(8246,4,false,2343,318,false), +"Zn80" => AMEdata(8423.5457,0.0323,true,6287.6355,3.4100,true), [30,50] => AMEdata(8423.5457,0.0323,true,6287.6355,3.4100,true), +"Ga80" => AMEdata(8508.4545,0.0361,true,4746.6373,3.1307,true), [31,49] => AMEdata(8508.4545,0.0361,true,4746.6373,3.1307,true), +"Ge80" => AMEdata(8627.5707,0.0257,true,8079.4528,37.2175,true), [32,48] => AMEdata(8627.5707,0.0257,true,8079.4528,37.2175,true), +"As80" => AMEdata(8651.2824,0.0417,true,6649.8383,6.2691,true), [33,47] => AMEdata(8651.2824,0.0417,true,6649.8383,6.2691,true), +"Se80" => AMEdata(8710.8142,0.0118,true,9913.3395,0.9653,true), [34,46] => AMEdata(8710.8142,0.0118,true,9913.3395,0.9653,true), +"Br80" => AMEdata(8677.6541,0.0124,true,7892.2756,0.1337,true), [35,45] => AMEdata(8677.6541,0.0124,true,7892.2756,0.1337,true), +"Kr80" => AMEdata(8692.9301,0.0087,true,11522.4833,3.5257,true), [36,44] => AMEdata(8692.9301,0.0087,true,11522.4833,3.5257,true), +"Rb80" => AMEdata(8611.6760,0.0233,true,9444.0163,2.6916,true), [37,43] => AMEdata(8611.6760,0.0233,true,9444.0163,2.6916,true), +"Sr80" => AMEdata(8578.5966,0.0433,true,12903.1213,8.1900,true), [38,42] => AMEdata(8578.5966,0.0433,true,12903.1213,8.1900,true), +"Y80" => AMEdata(8454.2759,0.0780,true,11416.5454,80.3513,true), [39,41] => AMEdata(8454.2759,0.0780,true,11416.5454,80.3513,true), +"Zr80" => AMEdata(8365,4,false,16061,424,false), [40,40] => AMEdata(8365,4,false,16061,424,false), +"Nb80" => AMEdata(8151,5,false,14841,640,false), [41,39] => AMEdata(8151,5,false,14841,640,false), +"Ni81" => AMEdata(8000,9,false,921,922,false), [28,53] => AMEdata(8000,9,false,921,922,false), +"Cu81" => AMEdata(8185,4,false,3302,424,false), [29,52] => AMEdata(8185,4,false,3302,424,false), +"Zn81" => AMEdata(8351.9262,0.0621,true,2622.3681,5.6553,true), [30,51] => AMEdata(8351.9262,0.0621,true,2622.3681,5.6553,true), +"Ga81" => AMEdata(8483.3576,0.0403,true,6475.6051,4.3552,true), [31,50] => AMEdata(8483.3576,0.0403,true,6475.6051,4.3552,true), +"Ge81" => AMEdata(8580.6587,0.0254,true,4827.6989,2.8981,true), [32,49] => AMEdata(8580.6587,0.0254,true,4827.6989,2.8981,true), +"As81" => AMEdata(8648.0571,0.0326,true,8390.0309,4.2539,true), [33,48] => AMEdata(8648.0571,0.0326,true,8390.0309,4.2539,true), +"Se81" => AMEdata(8685.9998,0.0121,true,6700.8499,0.3486,true), [34,47] => AMEdata(8685.9998,0.0121,true,6700.8499,0.3486,true), +"Br81" => AMEdata(8695.9465,0.0121,true,10159.3438,1.3901,true), [35,46] => AMEdata(8695.9465,0.0121,true,10159.3438,1.3901,true), +"Kr81" => AMEdata(8682.8206,0.0133,true,7874.0622,1.2514,true), [36,45] => AMEdata(8682.8206,0.0133,true,7874.0622,1.2514,true), +"Rb81" => AMEdata(8645.5139,0.0605,true,11352.5453,5.2462,true), [37,44] => AMEdata(8645.5139,0.0605,true,11352.5453,5.2462,true), +"Sr81" => AMEdata(8587.3545,0.0386,true,9287.9848,4.6673,true), [38,43] => AMEdata(8587.3545,0.0386,true,9287.9848,4.6673,true), +"Y81" => AMEdata(8505.9031,0.0667,true,12636.0742,8.2562,true), [39,42] => AMEdata(8505.9031,0.0667,true,12636.0742,8.2562,true), +"Zr81" => AMEdata(8395.1519,1.1385,true,10836,314,false), [40,41] => AMEdata(8395.1519,1.1385,true,10836,314,false), +"Nb81" => AMEdata(8248,5,false,16011,565,false), [41,40] => AMEdata(8248,5,false,16011,565,false), +"Mo81" => AMEdata(8054,6,false,NaN ,NaN ,true), [42,39] => AMEdata(8054,6,false,NaN ,NaN ,true), +"Ni82" => AMEdata(7935,10,false,2701,1063,false), [28,54] => AMEdata(7935,10,false,2701,1063,false), +"Cu82" => AMEdata(8108,5,false,1891,500,false), [29,53] => AMEdata(8108,5,false,1891,500,false), +"Zn82" => AMEdata(8301.1175,0.0375,true,4185.6091,5.8950,true), [30,52] => AMEdata(8301.1175,0.0375,true,4185.6091,5.8950,true), +"Ga82" => AMEdata(8421.0494,0.0296,true,3374.0819,4.0614,true), [31,51] => AMEdata(8421.0494,0.0296,true,3374.0819,4.0614,true), +"Ge82" => AMEdata(8563.7567,0.0273,true,7194.6981,3.0327,true), [32,50] => AMEdata(8563.7567,0.0273,true,7194.6981,3.0327,true), +"As82" => AMEdata(8611.4153,0.0455,true,5643.4314,4.5676,true), [33,49] => AMEdata(8611.4153,0.0455,true,5643.4314,4.5676,true), +"Se82" => AMEdata(8693.1973,0.0057,true,9276.1941,0.9619,true), [34,48] => AMEdata(8693.1973,0.0057,true,9276.1941,0.9619,true), +"Br82" => AMEdata(8682.4953,0.0118,true,7592.9439,0.1200,true), [35,47] => AMEdata(8682.4953,0.0118,true,7592.9439,0.1200,true), +"Kr82" => AMEdata(8710.6754,0.0003,true,10966.9141,1.0737,true), [36,46] => AMEdata(8710.6754,0.0003,true,10966.9141,1.0737,true), +"Rb82" => AMEdata(8647.4275,0.0367,true,8802.4271,5.7537,true), [37,45] => AMEdata(8647.4275,0.0367,true,8802.4271,5.7537,true), +"Sr82" => AMEdata(8635.7190,0.0731,true,12553.2462,6.7592,true), [38,44] => AMEdata(8635.7190,0.0731,true,12553.2462,6.7592,true), +"Y82" => AMEdata(8529.2762,0.0671,true,10422.4969,7.7069,true), [39,43] => AMEdata(8529.2762,0.0671,true,10422.4969,7.7069,true), +"Zr82" => AMEdata(8465.4666,0.0193,true,14160.9630,92.2315,true), [40,42] => AMEdata(8465.4666,0.0193,true,14160.9630,92.2315,true), +"Nb82" => AMEdata(8312,4,false,13521,500,false), [41,41] => AMEdata(8312,4,false,13521,500,false), +"Mo82" => AMEdata(8163,5,false,16981,640,false), [42,40] => AMEdata(8163,5,false,16981,640,false), +"Cu83" => AMEdata(8044,6,false,2732,640,false), [29,54] => AMEdata(8044,6,false,2732,640,false), +"Zn83" => AMEdata(8226,4,false,2047,300,false), [30,53] => AMEdata(8226,4,false,2047,300,false), +"Ga83" => AMEdata(8372.5756,0.0315,true,4397.7212,3.5592,true), [31,52] => AMEdata(8372.5756,0.0315,true,4397.7212,3.5592,true), +"Ge83" => AMEdata(8504.3462,0.0292,true,3632.6851,3.2960,true), [32,51] => AMEdata(8504.3462,0.0292,true,3632.6851,3.2960,true), +"As83" => AMEdata(8599.6540,0.0337,true,7635.2221,4.6575,true), [33,50] => AMEdata(8599.6540,0.0337,true,7635.2221,4.6575,true), +"Se83" => AMEdata(8658.5560,0.0366,true,5817.9662,3.0000,true), [34,49] => AMEdata(8658.5560,0.0366,true,5817.9662,3.0000,true), +"Br83" => AMEdata(8693.3852,0.0457,true,9586.3626,3.9170,true), [35,48] => AMEdata(8693.3852,0.0457,true,9586.3626,3.9170,true), +"Kr83" => AMEdata(8695.7295,0.0003,true,7470.1663,0.0093,true), [36,47] => AMEdata(8695.7295,0.0003,true,7470.1663,0.0093,true), +"Rb83" => AMEdata(8675.2193,0.0281,true,10954.1448,3.8047,true), [37,46] => AMEdata(8675.2193,0.0281,true,10954.1448,3.8047,true), +"Sr83" => AMEdata(8638.4076,0.0823,true,8858.8712,9.0884,true), [38,45] => AMEdata(8638.4076,0.0823,true,8858.8712,9.0884,true), +"Y83" => AMEdata(8573.6571,0.2245,true,12212.8927,19.4236,true), [39,44] => AMEdata(8573.6571,0.2245,true,12212.8927,19.4236,true), +"Zr83" => AMEdata(8488.3997,0.0775,true,10368.9143,6.6218,true), [40,43] => AMEdata(8488.3997,0.0775,true,10368.9143,6.6218,true), +"Nb83" => AMEdata(8378.9889,1.9528,true,13875,341,false), [41,42] => AMEdata(8378.9889,1.9528,true,13875,341,false), +"Mo83" => AMEdata(8234,5,false,14041,566,false), [42,41] => AMEdata(8234,5,false,14041,566,false), +"Tc83" => AMEdata(8043,6,false,NaN ,NaN ,true), [43,40] => AMEdata(8043,6,false,NaN ,NaN ,true), +"Cu84" => AMEdata(7965,6,false,1401,707,false), [29,55] => AMEdata(7965,6,false,1401,707,false), +"Zn84" => AMEdata(8171,5,false,3611,500,false), [30,54] => AMEdata(8171,5,false,3611,500,false), +"Ga84" => AMEdata(8307.5250,0.3549,true,2908.3258,29.9221,true), [31,53] => AMEdata(8307.5250,0.3549,true,2908.3258,29.9221,true), +"Ge84" => AMEdata(8465.5244,0.0377,true,5243.3111,3.9870,true), [32,52] => AMEdata(8465.5244,0.0377,true,5243.3111,3.9870,true), +"As84" => AMEdata(8547.9385,0.0377,true,4255.5547,4.2237,true), [33,51] => AMEdata(8547.9385,0.0377,true,4255.5547,4.2237,true), +"Se84" => AMEdata(8658.7935,0.0233,true,8678.5055,3.6141,true), [34,50] => AMEdata(8658.7935,0.0233,true,8678.5055,3.6141,true), +"Br84" => AMEdata(8671.3294,0.3063,true,6840.6913,26.0083,true), [35,49] => AMEdata(8671.3294,0.3063,true,6840.6913,26.0083,true), +"Kr84" => AMEdata(8717.4473,0.0003,true,10520.0200,0.0083,true), [36,48] => AMEdata(8717.4473,0.0003,true,10520.0200,0.0083,true), +"Rb84" => AMEdata(8676.2244,0.0261,true,8759.6532,3.1995,true), [37,47] => AMEdata(8676.2244,0.0261,true,8759.6532,3.1995,true), +"Sr84" => AMEdata(8677.5132,0.0148,true,11923.2828,6.9457,true), [38,46] => AMEdata(8677.5132,0.0148,true,11923.2828,6.9457,true), +"Y84" => AMEdata(8587.7812,0.0512,true,9760.0853,19.1192,true), [39,45] => AMEdata(8587.7812,0.0512,true,9760.0853,19.1192,true), +"Zr84" => AMEdata(8549.0301,0.0655,true,13581.3507,8.4566,true), [40,44] => AMEdata(8549.0301,0.0655,true,13581.3507,8.4566,true), +"Nb84" => AMEdata(8417.9563,0.0048,true,11652.2503,162.0805,true), [41,43] => AMEdata(8417.9563,0.0048,true,11652.2503,162.0805,true), +"Mo84" => AMEdata(8325,4,false,15901,499,false), [42,42] => AMEdata(8325,4,false,15901,499,false), +"Tc84" => AMEdata(8120,5,false,14452,640,false), [43,41] => AMEdata(8120,5,false,14452,640,false), +"Zn85" => AMEdata(8090,6,false,1341,640,false), [30,55] => AMEdata(8090,6,false,1341,640,false), +"Ga85" => AMEdata(8253.5687,0.4384,true,3721.2406,47.7158,true), [31,54] => AMEdata(8253.5687,0.4384,true,3721.2406,47.7158,true), +"Ge85" => AMEdata(8401.7689,0.0439,true,3046.3096,4.8901,true), [32,53] => AMEdata(8401.7689,0.0439,true,3046.3096,4.8901,true), +"As85" => AMEdata(8510.9851,0.0362,true,5406.9020,4.4136,true), [33,52] => AMEdata(8510.9851,0.0362,true,5406.9020,4.4136,true), +"Se85" => AMEdata(8610.3045,0.0307,true,4537.2325,3.2596,true), [34,51] => AMEdata(8610.3045,0.0307,true,4537.2325,3.2596,true), +"Br85" => AMEdata(8673.5926,0.0362,true,8863.7022,25.9132,true), [35,50] => AMEdata(8673.5926,0.0362,true,8863.7022,25.9132,true), +"Kr85" => AMEdata(8698.5633,0.0235,true,7112.3134,2.0000,true), [36,49] => AMEdata(8698.5633,0.0235,true,7112.3134,2.0000,true), +"Rb85" => AMEdata(8697.4416,0.0003,true,10479.6842,2.1940,true), [37,48] => AMEdata(8697.4416,0.0003,true,10479.6842,2.1940,true), +"Sr85" => AMEdata(8675.7193,0.0331,true,8525.0275,3.0130,true), [38,47] => AMEdata(8675.7193,0.0331,true,8525.0275,3.0130,true), +"Y85" => AMEdata(8628.1486,0.2231,true,12019.0101,19.4466,true), [39,46] => AMEdata(8628.1486,0.2231,true,12019.0101,19.4466,true), +"Zr85" => AMEdata(8564.0394,0.0756,true,9824.8220,8.4566,true), [40,45] => AMEdata(8564.0394,0.0756,true,9824.8220,8.4566,true), +"Nb85" => AMEdata(8473.7117,0.0482,true,13157.1597,4.1181,true), [41,44] => AMEdata(8473.7117,0.0482,true,13157.1597,4.1181,true), +"Mo85" => AMEdata(8361.3320,0.1863,true,11411,298,false), [42,43] => AMEdata(8361.3320,0.1863,true,11411,298,false), +"Tc85" => AMEdata(8215,5,false,16221,565,false), [43,42] => AMEdata(8215,5,false,16221,565,false), +"Ru85" => AMEdata(8027,6,false,NaN ,NaN ,true), [44,41] => AMEdata(8027,6,false,NaN ,NaN ,true), +"Zn86" => AMEdata(8032,6,false,3033,707,false), [30,56] => AMEdata(8032,6,false,3033,707,false), +"Ga86" => AMEdata(8182,5,false,2087,401,false), [31,55] => AMEdata(8182,5,false,2087,401,false), +"Ge86" => AMEdata(8354.6300,5.0907,true,4347.8181,437.8181,true), [32,54] => AMEdata(8354.6300,5.0907,true,4347.8181,437.8181,true), +"As86" => AMEdata(8456.7215,0.0401,true,3844.3157,4.6182,true), [33,53] => AMEdata(8456.7215,0.0401,true,3844.3157,4.6182,true), +"Se86" => AMEdata(8581.8224,0.0293,true,6160.8484,3.6233,true), [34,52] => AMEdata(8581.8224,0.0293,true,6160.8484,3.6233,true), +"Br86" => AMEdata(8632.3659,0.0358,true,5128.1008,4.3472,true), [35,51] => AMEdata(8632.3659,0.0358,true,5128.1008,4.3472,true), +"Kr86" => AMEdata(8712.0295,0.0003,true,9856.6533,2.0000,true), [36,50] => AMEdata(8712.0295,0.0003,true,9856.6533,2.0000,true), +"Rb86" => AMEdata(8696.9014,0.0023,true,8650.9800,0.2000,true), [37,49] => AMEdata(8696.9014,0.0023,true,8650.9800,0.2000,true), +"Sr86" => AMEdata(8708.4566,0.0003,true,11491.1281,2.8132,true), [38,48] => AMEdata(8708.4566,0.0003,true,11491.1281,2.8132,true), +"Y86" => AMEdata(8638.4293,0.1644,true,9512.2866,23.6577,true), [39,47] => AMEdata(8638.4293,0.1644,true,9512.2866,23.6577,true), +"Zr86" => AMEdata(8614.0523,0.0415,true,12865.1454,7.3510,true), [40,46] => AMEdata(8614.0523,0.0415,true,12865.1454,7.3510,true), +"Nb86" => AMEdata(8502.2231,0.0639,true,10925.6947,6.8582,true), [41,45] => AMEdata(8502.2231,0.0639,true,10925.6947,6.8582,true), +"Mo86" => AMEdata(8434.7175,0.0341,true,14672.4849,16.1045,true), [42,44] => AMEdata(8434.7175,0.0341,true,14672.4849,16.1045,true), +"Tc86" => AMEdata(8280,3,false,13792,500,false), [43,43] => AMEdata(8280,3,false,13792,500,false), +"Ru86" => AMEdata(8133,5,false,17211,640,false), [44,42] => AMEdata(8133,5,false,17211,640,false), +"Ga87" => AMEdata(8124,6,false,3181,640,false), [31,56] => AMEdata(8124,6,false,3181,640,false), +"Ge87" => AMEdata(8285,3,false,2262,531,false), [32,55] => AMEdata(8285,3,false,2262,531,false), +"As87" => AMEdata(8413.8521,0.0343,true,4727.0820,4.5567,true), [33,54] => AMEdata(8413.8521,0.0343,true,4727.0820,4.5567,true), +"Se87" => AMEdata(8529.0920,0.0258,true,3994.2756,3.3650,true), [34,53] => AMEdata(8529.0920,0.0258,true,3994.2756,3.3650,true), +"Br87" => AMEdata(8605.9105,0.0364,true,6330.7422,4.4136,true), [35,52] => AMEdata(8605.9105,0.0364,true,6330.7422,4.4136,true), +"Kr87" => AMEdata(8675.2840,0.0028,true,5515.1730,0.2462,true), [36,51] => AMEdata(8675.2840,0.0028,true,5515.1730,0.2462,true), +"Rb87" => AMEdata(8710.9843,0.0003,true,9922.1170,0.2001,true), [37,50] => AMEdata(8710.9843,0.0003,true,9922.1170,0.2001,true), +"Sr87" => AMEdata(8705.2363,0.0003,true,8428.2947,0.0052,true), [38,49] => AMEdata(8705.2363,0.0003,true,8428.2947,0.0052,true), +"Y87" => AMEdata(8674.8451,0.0130,true,11806.6053,14.1870,true), [39,48] => AMEdata(8674.8451,0.0130,true,11806.6053,14.1870,true), +"Zr87" => AMEdata(8623.6545,0.0477,true,9449.4412,5.4669,true), [40,47] => AMEdata(8623.6545,0.0477,true,9449.4412,5.4669,true), +"Nb87" => AMEdata(8551.7579,0.0782,true,12811.7502,8.7432,true), [41,46] => AMEdata(8551.7579,0.0782,true,12811.7502,8.7432,true), +"Mo87" => AMEdata(8462.4243,0.0328,true,10845.2082,4.0938,true), [42,45] => AMEdata(8462.4243,0.0328,true,10845.2082,4.0938,true), +"Tc87" => AMEdata(8347.7449,0.0482,true,14191,300,false), [43,44] => AMEdata(8347.7449,0.0482,true,14191,300,false), +"Ru87" => AMEdata(8201,5,false,14031,565,false), [44,43] => AMEdata(8201,5,false,14031,565,false), +"Ga88" => AMEdata(8050,6,false,1592,707,false), [31,57] => AMEdata(8050,6,false,1592,707,false), +"Ge88" => AMEdata(8236,5,false,4001,500,false), [32,56] => AMEdata(8236,5,false,4001,500,false), +"As88" => AMEdata(8351,2,false,2903,200,false), [33,55] => AMEdata(8351,2,false,2903,200,false), +"Se88" => AMEdata(8495.0045,0.0382,true,5529.3885,4.0303,true), [34,54] => AMEdata(8495.0045,0.0382,true,5529.3885,4.0303,true), +"Br88" => AMEdata(8563.7479,0.0360,true,4895.5999,4.4789,true), [35,53] => AMEdata(8563.7479,0.0360,true,4895.5999,4.4789,true), +"Kr88" => AMEdata(8656.8499,0.0296,true,7053.0826,2.6198,true), [36,52] => AMEdata(8656.8499,0.0296,true,7053.0826,2.6198,true), +"Rb88" => AMEdata(8681.1154,0.0018,true,6082.5210,0.1589,true), [37,51] => AMEdata(8681.1154,0.0018,true,6082.5210,0.1589,true), +"Sr88" => AMEdata(8732.5958,0.0003,true,11112.8704,0.0055,true), [38,50] => AMEdata(8732.5958,0.0003,true,11112.8704,0.0055,true), +"Y88" => AMEdata(8682.5396,0.0170,true,9351.9598,1.8767,true), [39,49] => AMEdata(8682.5396,0.0170,true,9351.9598,1.8767,true), +"Zr88" => AMEdata(8666.0339,0.0614,true,12353.0453,6.8079,true), [40,48] => AMEdata(8666.0339,0.0614,true,12353.0453,6.8079,true), +"Nb88" => AMEdata(8572.4013,0.6569,true,10368.3802,58.2068,true), [41,47] => AMEdata(8572.4013,0.6569,true,10368.3802,58.2068,true), +"Mo88" => AMEdata(8523.9087,0.0434,true,13873.0539,4.7696,true), [42,46] => AMEdata(8523.9087,0.0434,true,13873.0539,4.7696,true), +"Tc88" => AMEdata(8389.8338,0.0466,true,12051.5680,5.8625,true), [43,45] => AMEdata(8389.8338,0.0466,true,12051.5680,5.8625,true), +"Ru88" => AMEdata(8298,3,false,16681,500,false), [44,44] => AMEdata(8298,3,false,16681,500,false), +"Rh88" => AMEdata(8090,5,false,NaN ,NaN ,true), [45,43] => AMEdata(8090,5,false,NaN ,NaN ,true), +"Ge89" => AMEdata(8161,4,false,1592,565,false), [32,57] => AMEdata(8161,4,false,1592,565,false), +"As89" => AMEdata(8304,3,false,4152,361,false), [33,56] => AMEdata(8304,3,false,4152,361,false), +"Se89" => AMEdata(8435.2799,0.0419,true,3179.5133,5.0128,true), [34,55] => AMEdata(8435.2799,0.0419,true,3179.5133,5.0128,true), +"Br89" => AMEdata(8530.7802,0.0367,true,5629.6222,4.5453,true), [35,54] => AMEdata(8530.7802,0.0367,true,5629.6222,4.5453,true), +"Kr89" => AMEdata(8614.8158,0.0241,true,4915.8171,3.3753,true), [36,53] => AMEdata(8614.8158,0.0241,true,4915.8171,3.3753,true), +"Rb89" => AMEdata(8664.1895,0.0610,true,7174.7123,5.4290,true), [37,52] => AMEdata(8664.1895,0.0610,true,7174.7123,5.4290,true), +"Sr89" => AMEdata(8705.9230,0.0011,true,6358.7158,0.0919,true), [38,51] => AMEdata(8705.9230,0.0011,true,6358.7158,0.0919,true), +"Y89" => 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AMEdata(8643.5924,0.0092,true,6461.9268,0.8566,true), +"Nb95" => AMEdata(8647.2133,0.0054,true,8488.5265,1.5728,true), [41,54] => AMEdata(8647.2133,0.0054,true,8488.5265,1.5728,true), +"Mo95" => AMEdata(8648.7212,0.0013,true,7369.1111,0.0944,true), [42,53] => AMEdata(8648.7212,0.0013,true,7369.1111,0.0944,true), +"Tc95" => AMEdata(8622.6911,0.0535,true,9934.3412,6.5078,true), [43,52] => AMEdata(8622.6911,0.0535,true,9934.3412,6.5078,true), +"Ru95" => AMEdata(8587.4706,0.1000,true,8945.4746,10.0082,true), [44,51] => AMEdata(8587.4706,0.1000,true,8945.4746,10.0082,true), +"Rh95" => AMEdata(8525.3707,0.0409,true,13504.3112,5.1495,true), [45,50] => AMEdata(8525.3707,0.0409,true,13504.3112,5.1495,true), +"Pd95" => AMEdata(8428.9807,0.0319,true,11934.9504,5.2466,true), [46,49] => AMEdata(8428.9807,0.0319,true,11934.9504,5.2466,true), +"Ag95" => AMEdata(8315,4,false,15575,566,false), [47,48] => AMEdata(8315,4,false,15575,566,false), +"Cd95" => AMEdata(8171,6,false,14687,755,false), [48,47] => AMEdata(8171,6,false,14687,755,false), +"Br96" => AMEdata(8184,3,false,2431,424,false), [35,61] => AMEdata(8184,3,false,2431,424,false), +"Kr96" => AMEdata(8330.8721,0.2008,true,4994.0793,26.8084,true), [36,60] => AMEdata(8330.8721,0.2008,true,4994.0793,26.8084,true), +"Rb96" => AMEdata(8408.8963,0.0349,true,3535.3618,20.4164,true), [37,59] => AMEdata(8408.8963,0.0349,true,3535.3618,20.4164,true), +"Sr96" => AMEdata(8521.2041,0.0882,true,5872.2815,10.2674,true), [38,58] => AMEdata(8521.2041,0.0882,true,5872.2815,10.2674,true), +"Y96" => AMEdata(8569.4269,0.0633,true,5193.3668,9.1023,true), [39,57] => AMEdata(8569.4269,0.0633,true,5193.3668,9.1023,true), +"Zr96" => AMEdata(8635.3283,0.0012,true,7850.2378,0.8760,true), [40,56] => AMEdata(8635.3283,0.0012,true,7850.2378,0.8760,true), +"Nb96" => AMEdata(8628.8868,0.0015,true,6887.8769,0.5072,true), [41,55] => AMEdata(8628.8868,0.0015,true,6887.8769,0.5072,true), +"Mo96" => AMEdata(8653.9880,0.0013,true,9154.3350,0.0491,true), [42,54] => AMEdata(8653.9880,0.0013,true,9154.3350,0.0491,true), +"Tc96" => AMEdata(8614.8673,0.0536,true,7871.6114,7.2292,true), [43,53] => AMEdata(8614.8673,0.0536,true,7871.6114,7.2292,true), +"Ru96" => AMEdata(8609.4130,0.0018,true,10693.9444,9.5004,true), [44,52] => AMEdata(8609.4130,0.0018,true,10693.9444,9.5004,true), +"Rh96" => AMEdata(8534.6735,0.1042,true,9418.4338,10.7298,true), [45,51] => AMEdata(8534.6735,0.1042,true,9418.4338,10.7298,true), +"Pd96" => AMEdata(8490.0207,0.0437,true,14288.8247,5.1708,true), [46,50] => AMEdata(8490.0207,0.0437,true,14288.8247,5.1708,true), +"Ag96" => AMEdata(8360.2903,0.9384,true,12677,410,false), [47,49] => AMEdata(8360.2903,0.9384,true,12677,410,false), +"Cd96" => AMEdata(8259,4,false,16587,699,false), [48,48] => AMEdata(8259,4,false,16587,699,false), +"In96" => AMEdata(8069,5,false,NaN ,NaN ,true), [49,47] => AMEdata(8069,5,false,NaN ,NaN ,true), +"Br97" => AMEdata(8140,4,false,3862,500,false), [35,62] => AMEdata(8140,4,false,3862,500,false), +"Kr97" => AMEdata(8269.8645,1.3444,true,2413.1350,131.8263,true), [36,61] => AMEdata(8269.8645,1.3444,true,2413.1350,131.8263,true), +"Rb97" => AMEdata(8376.1872,0.0197,true,5236.1117,3.8585,true), [37,60] => AMEdata(8376.1872,0.0197,true,5236.1117,3.8585,true), +"Sr97" => AMEdata(8471.8489,0.0349,true,3733.7442,9.1176,true), [38,59] => AMEdata(8471.8489,0.0349,true,3733.7442,9.1176,true), +"Y97" => AMEdata(8541.4616,0.0692,true,5856.7869,9.0484,true), [39,58] => AMEdata(8541.4616,0.0692,true,5856.7869,9.0484,true), +"Zr97" => AMEdata(8603.7182,0.0013,true,5569.1510,0.0400,true), [40,57] => AMEdata(8603.7182,0.0013,true,5569.1510,0.0400,true), +"Nb97" => AMEdata(8623.1384,0.0438,true,8071.2844,4.2445,true), [41,56] => AMEdata(8623.1384,0.0438,true,8071.2844,4.2445,true), +"Mo97" => AMEdata(8635.0926,0.0017,true,6821.1292,0.1630,true), [42,55] => AMEdata(8635.0926,0.0017,true,6821.1292,0.1630,true), +"Tc97" => AMEdata(8623.7254,0.0425,true,9474.1063,6.5892,true), [43,54] => AMEdata(8623.7254,0.0425,true,9474.1063,6.5892,true), +"Ru97" => AMEdata(8604.2799,0.0285,true,8111.4972,2.7574,true), [44,53] => AMEdata(8604.2799,0.0285,true,8111.4972,2.7574,true), +"Rh97" => AMEdata(8559.8949,0.3656,true,10981.1501,36.8457,true), [45,52] => AMEdata(8559.8949,0.3656,true,10981.1501,36.8457,true), +"Pd97" => AMEdata(8502.4303,0.0499,true,9693.7510,6.4073,true), [46,51] => AMEdata(8502.4303,0.0499,true,9693.7510,6.4073,true), +"Ag97" => AMEdata(8423.2121,0.1239,true,14463.6996,90.8817,true), [47,50] => AMEdata(8423.2121,0.1239,true,14463.6996,90.8817,true), +"Cd97" => AMEdata(8310.3013,4.3317,true,13234,587,false), [48,49] => AMEdata(8310.3013,4.3317,true,13234,587,false), +"In97" => AMEdata(8165,4,false,17371,641,false), [49,48] => AMEdata(8165,4,false,17371,641,false), +"Br98" => AMEdata(8078,4,false,2121,565,false), [35,63] => AMEdata(8078,4,false,2121,565,false), +"Kr98" => AMEdata(8234,3,false,4768,327,false), [36,62] => AMEdata(8234,3,false,4768,327,false), +"Rb98" => AMEdata(8330.7294,0.1641,true,3921.3260,16.1958,true), [37,61] => AMEdata(8330.7294,0.1641,true,3921.3260,16.1958,true), +"Sr98" => AMEdata(8445.7385,0.0329,true,5913.0325,4.6757,true), [38,60] => AMEdata(8445.7385,0.0329,true,5913.0325,4.6757,true), +"Y98" => AMEdata(8497.6162,0.0808,true,4244.6109,10.3764,true), [39,59] => AMEdata(8497.6162,0.0808,true,4244.6109,10.3764,true), +"Zr98" => AMEdata(8581.3984,0.0862,true,6416.3826,8.4440,true), [40,58] => AMEdata(8581.3984,0.0862,true,6416.3826,8.4440,true), +"Nb98" => AMEdata(8596.3016,0.0510,true,5993.1336,6.5580,true), [41,57] => AMEdata(8596.3016,0.0510,true,5993.1336,6.5580,true), +"Mo98" => AMEdata(8635.1691,0.0018,true,8642.5979,0.0647,true), [42,56] => AMEdata(8635.1691,0.0018,true,8642.5979,0.0647,true), +"Tc98" => AMEdata(8610.0047,0.0345,true,7279.0955,5.3244,true), [43,55] => AMEdata(8610.0047,0.0345,true,7279.0955,5.3244,true), +"Ru98" => AMEdata(8620.3140,0.0659,true,10175.6252,7.0282,true), [44,54] => AMEdata(8620.3140,0.0659,true,10175.6252,7.0282,true), +"Rh98" => AMEdata(8560.8038,0.1215,true,8648.9723,37.4085,true), [45,53] => AMEdata(8560.8038,0.1215,true,8648.9723,37.4085,true), +"Pd98" => AMEdata(8533.8999,0.0484,true,11586.4510,6.7786,true), [46,52] => AMEdata(8533.8999,0.0484,true,11586.4510,6.7786,true), +"Ag98" => AMEdata(8441.6866,0.3358,true,10233.7158,35.0325,true), [47,51] => AMEdata(8441.6866,0.3358,true,10233.7158,35.0325,true), +"Cd98" => AMEdata(8378.2953,0.5285,true,14973.7158,423.3524,true), [48,50] => AMEdata(8378.2953,0.5285,true,14973.7158,423.3524,true), +"In98" => AMEdata(8230,3,false,14588,503,false), [49,49] => AMEdata(8230,3,false,14588,503,false), +"Kr99" => AMEdata(8175,4,false,2351,500,false), [36,63] => AMEdata(8175,4,false,2351,500,false), +"Rb99" => AMEdata(8295.3010,0.0407,true,4823.3157,16.5800,true), [37,62] => AMEdata(8295.3010,0.0407,true,4823.3157,16.5800,true), +"Sr99" => AMEdata(8402.5235,0.0479,true,4167.4563,5.7313,true), [38,61] => AMEdata(8402.5235,0.0479,true,4167.4563,5.7313,true), +"Y99" => AMEdata(8476.6938,0.0668,true,6426.3009,10.3165,true), [39,60] => AMEdata(8476.6938,0.0668,true,6426.3009,10.3165,true), +"Zr99" => AMEdata(8539.2250,0.1061,true,4406.2308,13.4731,true), [40,59] => AMEdata(8539.2250,0.1061,true,4406.2308,13.4731,true), +"Nb99" => AMEdata(8578.9859,0.1213,true,6882.0497,13.0040,true), [41,58] => AMEdata(8578.9859,0.1213,true,6882.0497,13.0040,true), +"Mo99" => AMEdata(8607.7982,0.0023,true,5925.4439,0.1497,true), [42,57] => AMEdata(8607.7982,0.0023,true,5925.4439,0.1497,true), +"Tc99" => AMEdata(8613.6105,0.0092,true,8966.9734,3.3570,true), [43,56] => AMEdata(8613.6105,0.0092,true,8966.9734,3.3570,true), +"Ru99" => AMEdata(8608.7132,0.0035,true,7471.8315,6.4715,true), [44,55] => AMEdata(8608.7132,0.0035,true,7471.8315,6.4715,true), +"Rh99" => AMEdata(8580.1959,0.1965,true,10480.6212,22.8055,true), [45,54] => AMEdata(8580.1959,0.1965,true,10480.6212,22.8055,true), +"Pd99" => AMEdata(8537.9332,0.0516,true,8933.1940,6.9691,true), [46,53] => AMEdata(8537.9332,0.0516,true,8933.1940,6.9691,true), +"Ag99" => AMEdata(8474.7744,0.0633,true,11717.3762,33.4984,true), [47,52] => AMEdata(8474.7744,0.0633,true,11717.3762,33.4984,true), +"Cd99" => AMEdata(8398.3734,0.0160,true,10366.0252,51.8208,true), [48,51] => AMEdata(8398.3734,0.0160,true,10366.0252,51.8208,true), +"In99" => AMEdata(8304,3,false,15541,426,false), [49,50] => AMEdata(8304,3,false,15541,426,false), +"Sn99" => AMEdata(8161,6,false,NaN ,NaN ,true), [50,49] => AMEdata(8161,6,false,NaN ,NaN ,true), +"Kr100" => AMEdata(8134,4,false,4141,565,false), [36,64] => AMEdata(8134,4,false,4141,565,false), +"Rb100" => AMEdata(8244.5085,0.1312,true,3216.0521,13.7291,true), [37,63] => AMEdata(8244.5085,0.1312,true,3216.0521,13.7291,true), +"Sr100" => AMEdata(8372.2012,0.0692,true,5370.2959,8.3838,true), [38,62] => AMEdata(8372.2012,0.0692,true,5370.2959,8.3838,true), +"Y100" => AMEdata(8439.4151,0.1118,true,4748.8287,12.9879,true), [39,61] => AMEdata(8439.4151,0.1118,true,4748.8287,12.9879,true), +"Zr100" => AMEdata(8522.1066,0.0814,true,6827.3838,13.2863,true), [40,60] => AMEdata(8522.1066,0.0814,true,6827.3838,13.2863,true), +"Nb100" => AMEdata(8548.4683,0.0798,true,5527.2200,14.4120,true), [41,59] => AMEdata(8548.4683,0.0798,true,5527.2200,14.4120,true), +"Mo100" => AMEdata(8604.6626,0.0030,true,8294.2406,0.3756,true), [42,58] => AMEdata(8604.6626,0.0030,true,8294.2406,0.3756,true), +"Tc100" => AMEdata(8595.1184,0.0135,true,6764.4000,1.0000,true), [43,57] => AMEdata(8595.1184,0.0135,true,6764.4000,1.0000,true), +"Ru100" => AMEdata(8619.3593,0.0034,true,9673.3245,0.0257,true), [44,56] => AMEdata(8619.3593,0.0034,true,9673.3245,0.0257,true), +"Rh100" => AMEdata(8575.1732,0.1813,true,8077.9264,26.5862,true), [45,55] => AMEdata(8575.1732,0.1813,true,8077.9264,26.5862,true), +"Pd100" => AMEdata(8563.5652,0.1764,true,11101.1290,18.3610,true), [46,54] => AMEdata(8563.5652,0.1764,true,11101.1290,18.3610,true), +"Ag100" => AMEdata(8484.9947,0.0500,true,9496.8046,8.0156,true), [47,53] => AMEdata(8484.9947,0.0500,true,9496.8046,8.0156,true), +"Cd100" => AMEdata(8437.7375,0.0168,true,12334.7816,2.3063,true), [48,52] => AMEdata(8437.7375,0.0168,true,12334.7816,2.3063,true), +"In100" => AMEdata(8329.7495,0.0224,true,10873,298,false), [49,51] => AMEdata(8329.7495,0.0224,true,10873,298,false), +"Sn100" => AMEdata(8251.6260,2.4001,true,17243,630,false), [50,50] => AMEdata(8251.6260,2.4001,true,17243,630,false), +"Kr101" => AMEdata(8075,5,false,2181,640,false), [36,65] => AMEdata(8075,5,false,2181,640,false), +"Rb101" => AMEdata(8206.1753,0.2029,true,4372.8514,24.3351,true), [37,64] => AMEdata(8206.1753,0.2029,true,4372.8514,24.3351,true), +"Sr101" => AMEdata(8324.7411,0.0840,true,3578.7279,10.9437,true), [38,63] => AMEdata(8324.7411,0.0840,true,3578.7279,10.9437,true), +"Y101" => AMEdata(8413.3305,0.0701,true,5804.8636,13.2312,true), [39,62] => AMEdata(8413.3305,0.0701,true,5804.8636,13.2312,true), +"Zr101" => AMEdata(8485.8439,0.0825,true,4859.5690,11.6498,true), [40,61] => AMEdata(8485.8439,0.0825,true,4859.5690,11.6498,true), +"Nb101" => AMEdata(8534.8355,0.0371,true,7171.5602,8.8130,true), [41,60] => AMEdata(8534.8355,0.0371,true,7171.5602,8.8130,true), +"Mo101" => AMEdata(8572.9159,0.0031,true,5398.2409,0.0681,true), [42,59] => AMEdata(8572.9159,0.0031,true,5398.2409,0.0681,true), +"Tc101" => AMEdata(8593.1366,0.2377,true,8394.9596,24.0405,true), [43,58] => AMEdata(8593.1366,0.2377,true,8394.9596,24.0405,true), +"Ru101" => AMEdata(8601.3660,0.0041,true,6802.0395,0.2348,true), [44,57] => AMEdata(8601.3660,0.0041,true,6802.0395,0.2348,true), +"Rh101" => AMEdata(8588.2172,0.0578,true,9892.6161,19.0424,true), [45,56] => AMEdata(8588.2172,0.0578,true,9892.6161,19.0424,true), +"Pd101" => AMEdata(8560.8644,0.0454,true,8290.7904,18.2233,true), [46,55] => AMEdata(8560.8644,0.0454,true,8290.7904,18.2233,true), +"Ag101" => AMEdata(8512.5465,0.0479,true,11267.7328,6.9575,true), [47,54] => AMEdata(8512.5465,0.0479,true,11267.7328,6.9575,true), +"Cd101" => AMEdata(8450.3657,0.0148,true,9713.1882,2.2433,true), [48,53] => AMEdata(8450.3657,0.0148,true,9713.1882,2.2433,true), +"In101" => AMEdata(8370.4260,0.1155,true,12438.0733,11.8744,true), [49,52] => AMEdata(8370.4260,0.1155,true,12438.0733,11.8744,true), +"Sn101" => AMEdata(8281.1030,2.9703,true,11228.7963,384.1976,true), [50,51] => AMEdata(8281.1030,2.9703,true,11228.7963,384.1976,true), +"Rb102" => AMEdata(8152.7443,0.8128,true,2756.2127,85.3982,true), [37,65] => AMEdata(8152.7443,0.8128,true,2756.2127,85.3982,true), +"Sr102" => AMEdata(8291.2213,0.6575,true,4905.7149,67.6016,true), [38,64] => AMEdata(8291.2213,0.6575,true,4905.7149,67.6016,true), +"Y102" => AMEdata(8371.9172,0.0400,true,4189.1728,8.1724,true), [39,63] => AMEdata(8371.9172,0.0400,true,4189.1728,8.1724,true), +"Zr102" => AMEdata(8466.2940,0.0859,true,6491.7581,12.0870,true), [40,62] => AMEdata(8466.2940,0.0859,true,6491.7581,12.0870,true), +"Nb102" => AMEdata(8504.8675,0.0246,true,5478.0950,4.5117,true), [41,61] => AMEdata(8504.8675,0.0246,true,5478.0950,4.5117,true), +"Mo102" => AMEdata(8568.3994,0.0814,true,8112.2321,8.3092,true), [42,60] => AMEdata(8568.3994,0.0814,true,8112.2321,8.3092,true), +"Tc102" => AMEdata(8570.6514,0.0899,true,6299.6467,25.6903,true), [43,59] => AMEdata(8570.6514,0.0899,true,6299.6467,25.6903,true), +"Ru102" => AMEdata(8607.4275,0.0041,true,9219.6402,0.0500,true), [44,58] => AMEdata(8607.4275,0.0041,true,9219.6402,0.0500,true), +"Rh102" => AMEdata(8576.9818,0.0628,true,7442.2061,8.6692,true), [45,57] => AMEdata(8576.9818,0.0628,true,7442.2061,8.6692,true), +"Pd102" => AMEdata(8580.2887,0.0041,true,10542.1364,4.6048,true), [46,56] => AMEdata(8580.2887,0.0041,true,10542.1364,4.6048,true), +"Ag102" => AMEdata(8517.1650,0.0801,true,8983.6355,9.4959,true), [47,55] => AMEdata(8517.1650,0.0801,true,8983.6355,9.4959,true), +"Cd102" => AMEdata(8484.1322,0.0163,true,11894.5540,2.2327,true), [48,54] => AMEdata(8484.1322,0.0163,true,11894.5540,2.2327,true), +"In102" => AMEdata(8388.5719,0.0448,true,10221.3123,12.5265,true), [49,53] => AMEdata(8388.5719,0.0448,true,10221.3123,12.5265,true), +"Sn102" => AMEdata(8324.4313,0.9814,true,12700.5893,316.2653,true), [50,52] => AMEdata(8324.4313,0.9814,true,12700.5893,316.2653,true), +"Sb102" => AMEdata(8181,4,false,NaN ,NaN ,true), [51,51] => AMEdata(8181,4,false,NaN ,NaN ,true), +"Rb103" => AMEdata(8112,4,false,3979,408,false), [37,66] => AMEdata(8112,4,false,3979,408,false), +"Sr103" => AMEdata(8242,2,false,3192,211,false), [38,65] => AMEdata(8242,2,false,3192,211,false), +"Y103" => AMEdata(8342.6336,0.1088,true,5355.7103,11.8739,true), [39,64] => AMEdata(8342.6336,0.1088,true,5355.7103,11.8739,true), +"Zr103" => AMEdata(8425.8337,0.0895,true,4298.8847,12.7169,true), [40,63] => AMEdata(8425.8337,0.0895,true,4298.8847,12.7169,true), +"Nb103" => AMEdata(8488.3320,0.0382,true,6801.7207,4.6675,true), [41,62] => AMEdata(8488.3320,0.0382,true,6801.7207,4.6675,true), +"Mo103" => AMEdata(8538.2672,0.0895,true,5464.7839,12.4100,true), [42,61] => AMEdata(8538.2672,0.0895,true,5464.7839,12.4100,true), +"Tc103" => AMEdata(8566.1045,0.0952,true,8102.3170,13.0480,true), [43,60] => AMEdata(8566.1045,0.0952,true,8102.3170,13.0480,true), +"Ru103" => AMEdata(8584.3656,0.0043,true,6232.0509,0.1478,true), [44,59] => AMEdata(8584.3656,0.0043,true,6232.0509,0.1478,true), +"Rh103" => AMEdata(8584.1927,0.0223,true,9319.7075,6.7850,true), [45,58] => AMEdata(8584.1927,0.0223,true,9319.7075,6.7850,true), +"Pd103" => AMEdata(8571.0173,0.0085,true,7625.3353,0.7717,true), [46,57] => AMEdata(8571.0173,0.0085,true,7625.3353,0.7717,true), +"Ag103" => AMEdata(8537.6520,0.0398,true,10627.3189,9.1412,true), [47,56] => AMEdata(8537.6520,0.0398,true,10627.3189,9.1412,true), +"Cd103" => AMEdata(8489.7547,0.0176,true,9063.2428,2.4578,true), [48,55] => AMEdata(8489.7547,0.0176,true,9063.2428,2.4578,true), +"In103" => AMEdata(8423.7199,0.0872,true,12008.8195,10.0776,true), [49,54] => AMEdata(8423.7199,0.0872,true,12008.8195,10.0776,true), +"Sn103" => AMEdata(8343,1,false,10229,142,false), [50,53] => AMEdata(8343,1,false,10229,142,false), +"Sb103" => AMEdata(8234,3,false,13642,500,false), [51,52] => AMEdata(8234,3,false,13642,500,false), +"Rb104" => AMEdata(8057,5,false,2361,640,false), [37,67] => AMEdata(8057,5,false,2361,640,false), +"Sr104" => AMEdata(8206,3,false,4551,361,false), [38,66] => AMEdata(8206,3,false,4551,361,false), +"Y104" => AMEdata(8298,2,false,3694,201,false), [39,65] => AMEdata(8298,2,false,3694,201,false), +"Zr104" => AMEdata(8402.3159,0.0896,true,5979.9844,13.1076,true), [40,64] => AMEdata(8402.3159,0.0896,true,5979.9844,13.1076,true), +"Nb104" => AMEdata(8453.3832,0.0172,true,4853.6471,4.3202,true), [41,63] => AMEdata(8453.3832,0.0172,true,4853.6471,4.3202,true), +"Mo104" => AMEdata(8527.9063,0.0857,true,7460.7344,12.8231,true), [42,62] => AMEdata(8527.9063,0.0857,true,7460.7344,12.8231,true), +"Tc104" => AMEdata(8541.1070,0.2393,true,5966.3668,26.6806,true), [43,61] => AMEdata(8541.1070,0.2393,true,5966.3668,26.6806,true), +"Ru104" => AMEdata(8587.3998,0.0240,true,8899.9139,2.4916,true), [44,60] => AMEdata(8587.3998,0.0240,true,8899.9139,2.4916,true), +"Rh104" => AMEdata(8568.9501,0.0221,true,6998.9566,0.0814,true), [45,59] => AMEdata(8568.9501,0.0221,true,6998.9566,0.0814,true), +"Pd104" => AMEdata(8584.8485,0.0129,true,10009.4607,1.5948,true), [46,58] => AMEdata(8584.8485,0.0129,true,10009.4607,1.5948,true), +"Ag104" => AMEdata(8536.1850,0.0406,true,8385.0857,5.8809,true), [47,57] => AMEdata(8536.1850,0.0406,true,8385.0857,5.8809,true), +"Cd104" => AMEdata(8517.6232,0.0161,true,11388.0830,2.4649,true), [48,56] => AMEdata(8517.6232,0.0161,true,11388.0830,2.4649,true), +"In104" => AMEdata(8435.2380,0.0555,true,9621.5957,10.6772,true), [49,55] => AMEdata(8435.2380,0.0555,true,9621.5957,10.6772,true), +"Sn104" => AMEdata(8383.9114,0.0552,true,12606,101,false), [50,54] => AMEdata(8383.9114,0.0552,true,12606,101,false), +"Sb104" => AMEdata(8258,1,false,10696,317,false), [51,53] => AMEdata(8258,1,false,10696,317,false), +"Te104" => AMEdata(8157.3256,3.0539,true,NaN ,NaN ,true), [52,52] => AMEdata(8157.3256,3.0539,true,NaN ,NaN ,true), +"Sr105" => AMEdata(8152,5,false,2502,583,false), [38,67] => AMEdata(8152,5,false,2502,583,false), +"Y105" => AMEdata(8262,4,false,4561,447,false), [39,66] => AMEdata(8262,4,false,4561,447,false), +"Zr105" => AMEdata(8358.5980,0.1153,true,3811.9319,15.2776,true), [40,65] => AMEdata(8358.5980,0.1153,true,3811.9319,15.2776,true), +"Nb105" => AMEdata(8431.6925,0.0384,true,6175.8681,4.4055,true), [41,64] => AMEdata(8431.6925,0.0384,true,6175.8681,4.4055,true), +"Mo105" => AMEdata(8494.8630,0.0862,true,5058.3580,12.7030,true), [42,63] => AMEdata(8494.8630,0.0862,true,5058.3580,12.7030,true), +"Tc105" => AMEdata(8534.6074,0.3358,true,7858.6525,43.1423,true), [43,62] => AMEdata(8534.6074,0.3358,true,7858.6525,43.1423,true), +"Ru105" => AMEdata(8561.9016,0.0238,true,5910.0975,0.1118,true), [44,61] => AMEdata(8561.9016,0.0238,true,5910.0975,0.1118,true), +"Rh105" => AMEdata(8572.7053,0.0238,true,8963.2442,3.3884,true), [45,60] => AMEdata(8572.7053,0.0238,true,8963.2442,3.3884,true), +"Pd105" => AMEdata(8570.6509,0.0108,true,7094.1000,0.7000,true), [46,59] => AMEdata(8570.6509,0.0108,true,7094.1000,0.7000,true), +"Ag105" => AMEdata(8550.3708,0.0433,true,10025.6965,6.1883,true), [47,58] => AMEdata(8550.3708,0.0433,true,10025.6965,6.1883,true), +"Cd105" => AMEdata(8516.8532,0.0133,true,8436.7762,2.1762,true), [48,57] => AMEdata(8516.8532,0.0133,true,8436.7762,2.1762,true), +"In105" => AMEdata(8464.7045,0.0976,true,11529.2255,11.7619,true), [49,56] => AMEdata(8464.7045,0.0976,true,11529.2255,11.7619,true), +"Sn105" => AMEdata(8397.2290,0.0378,true,9782.2623,6.9839,true), [50,55] => AMEdata(8397.2290,0.0378,true,9782.2623,6.9839,true), +"Sb105" => AMEdata(8300.9923,0.2079,true,12792,104,false), [51,54] => AMEdata(8300.9923,0.2079,true,12792,104,false), +"Te105" => AMEdata(8186.8368,2.8573,true,11255.9961,436.9069,true), [52,53] => AMEdata(8186.8368,2.8573,true,11255.9961,436.9069,true), +"Sr106" => AMEdata(8114,6,false,4181,781,false), [38,68] => AMEdata(8114,6,false,4181,781,false), +"Y106" => AMEdata(8215,5,false,3292,640,false), [39,67] => AMEdata(8215,5,false,3292,640,false), +"Zr106" => AMEdata(8330,2,false,5362,201,false), [40,66] => AMEdata(8330,2,false,5362,201,false), +"Nb106" => AMEdata(8393.2657,0.0134,true,4358.4497,4.2647,true), [41,65] => AMEdata(8393.2657,0.0134,true,4358.4497,4.2647,true), +"Mo106" => AMEdata(8479.5202,0.0861,true,6868.5336,12.8574,true), [42,64] => AMEdata(8479.5202,0.0861,true,6868.5336,12.8574,true), +"Tc106" => AMEdata(8506.5570,0.1156,true,5561.2672,37.3008,true), [43,63] => AMEdata(8506.5570,0.1156,true,5561.2672,37.3008,true), +"Ru106" => AMEdata(8560.9406,0.0509,true,8460.0277,5.4773,true), [44,62] => AMEdata(8560.9406,0.0509,true,8460.0277,5.4773,true), +"Rh106" => AMEdata(8553.9317,0.0508,true,6582.7043,5.6941,true), [45,61] => AMEdata(8553.9317,0.0508,true,6582.7043,5.6941,true), +"Pd106" => AMEdata(8579.9934,0.0104,true,9560.9561,0.2823,true), [46,60] => AMEdata(8579.9934,0.0104,true,9560.9561,0.2823,true), +"Ag106" => AMEdata(8544.6397,0.0285,true,7942.8691,5.4354,true), [47,59] => AMEdata(8544.6397,0.0285,true,7942.8691,5.4354,true), +"Cd106" => AMEdata(8539.0492,0.0104,true,10869.6215,1.7730,true), [48,58] => AMEdata(8539.0492,0.0104,true,10869.6215,1.7730,true), +"In106" => AMEdata(8470.1213,0.1153,true,9038.8857,15.9522,true), [49,57] => AMEdata(8470.1213,0.1153,true,9038.8857,15.9522,true), +"Sn106" => AMEdata(8432.0383,0.0480,true,12087.0142,6.4566,true), [50,56] => AMEdata(8432.0383,0.0480,true,12087.0142,6.4566,true), +"Sb106" => AMEdata(8322.0124,0.0703,true,10529.1282,23.0637,true), [51,55] => AMEdata(8322.0124,0.0703,true,10529.1282,23.0637,true), +"Te106" => AMEdata(8236.7682,0.9485,true,13479.5684,316.4178,true), [52,54] => AMEdata(8236.7682,0.9485,true,13479.5684,316.4178,true), +"I106" => AMEdata(8089,4,false,NaN ,NaN ,true), [53,53] => AMEdata(8089,4,false,NaN ,NaN ,true), +"Sr107" => AMEdata(8057,7,false,2021,922,false), [38,69] => AMEdata(8057,7,false,2021,922,false), +"Y107" => AMEdata(8178,5,false,4251,707,false), [39,68] => AMEdata(8178,5,false,4251,707,false), +"Zr107" => AMEdata(8284,3,false,3342,361,false), [40,67] => AMEdata(8284,3,false,3342,361,false), +"Nb107" => AMEdata(8367.0898,0.0750,true,5592.4444,8.1440,true), [41,66] => AMEdata(8367.0898,0.0750,true,5592.4444,8.1440,true), +"Mo107" => AMEdata(8442.2190,0.0862,true,4488.2898,12.9759,true), [42,65] => AMEdata(8442.2190,0.0862,true,4488.2898,12.9759,true), +"Tc107" => AMEdata(8492.8979,0.0811,true,7045.0325,14.8280,true), [43,64] => AMEdata(8492.8979,0.0811,true,7045.0325,14.8280,true), +"Ru107" => AMEdata(8533.3676,0.0811,true,5610.6310,9.9433,true), [44,63] => AMEdata(8533.3676,0.0811,true,5610.6310,9.9433,true), +"Rh107" => AMEdata(8554.1040,0.1126,true,8572.3729,13.2013,true), [45,62] => AMEdata(8554.1040,0.1126,true,8572.3729,13.2013,true), +"Pd107" => AMEdata(8560.8946,0.0112,true,6536.4290,0.4972,true), [46,61] => AMEdata(8560.8946,0.0112,true,6536.4290,0.4972,true), +"Ag107" => AMEdata(8553.9012,0.0223,true,9535.6183,3.5558,true), [47,60] => AMEdata(8553.9012,0.0223,true,9535.6183,3.5558,true), +"Cd107" => AMEdata(8533.3524,0.0155,true,7929.4907,1.9326,true), [48,59] => AMEdata(8533.3524,0.0155,true,7929.4907,1.9326,true), +"In107" => AMEdata(8494.0439,0.0902,true,11029.8353,15.5723,true), [49,58] => AMEdata(8494.0439,0.0902,true,11029.8353,15.5723,true), +"Sn107" => AMEdata(8439.4946,0.0496,true,9229.8593,7.3559,true), [50,57] => AMEdata(8439.4946,0.0496,true,9229.8593,7.3559,true), +"Sb107" => AMEdata(8358.7344,0.0388,true,12251.2653,8.5286,true), [51,56] => AMEdata(8358.7344,0.0388,true,12251.2653,8.5286,true), +"Te107" => AMEdata(8258,1,false,10509,142,false), [52,55] => AMEdata(8258,1,false,10509,142,false), +"I107" => AMEdata(8146,3,false,14201,500,false), [53,54] => AMEdata(8146,3,false,14201,500,false), +"Y108" => AMEdata(8129,6,false,2881,781,false), [39,69] => AMEdata(8129,6,false,2881,781,false), +"Zr108" => AMEdata(8253,4,false,5001,500,false), [40,68] => AMEdata(8253,4,false,5001,500,false), +"Nb108" => AMEdata(8325.6604,0.0763,true,3892.7111,11.4997,true), [41,67] => AMEdata(8325.6604,0.0763,true,3892.7111,11.4997,true), +"Mo108" => AMEdata(8422.1581,0.0854,true,6275.6407,13.0416,true), [42,66] => AMEdata(8422.1581,0.0854,true,6275.6407,13.0416,true), +"Tc108" => AMEdata(8462.8172,0.0812,true,5244.1816,11.7903,true), [43,65] => AMEdata(8462.8172,0.0812,true,5244.1816,11.7903,true), +"Ru108" => AMEdata(8527.2267,0.0804,true,7870.1566,11.7243,true), [44,64] => AMEdata(8527.2267,0.0804,true,7870.1566,11.7243,true), +"Rh108" => AMEdata(8532.6657,0.1296,true,6238.7626,18.4699,true), [45,63] => AMEdata(8532.6657,0.1296,true,6238.7626,18.4699,true), +"Pd108" => AMEdata(8567.0241,0.0103,true,9222.8795,1.6342,true), [46,62] => AMEdata(8567.0241,0.0103,true,9222.8795,1.6342,true), +"Ag108" => AMEdata(8542.0262,0.0221,true,7271.4100,0.1700,true), [47,61] => AMEdata(8542.0262,0.0221,true,7271.4100,0.1700,true), +"Cd108" => AMEdata(8550.0196,0.0104,true,10333.4152,2.0042,true), [48,60] => AMEdata(8550.0196,0.0104,true,10333.4152,2.0042,true), +"In108" => AMEdata(8495.2516,0.0800,true,8624.4794,12.9562,true), [49,59] => AMEdata(8495.2516,0.0800,true,8624.4794,12.9562,true), +"Sn108" => AMEdata(8469.0273,0.0498,true,11629.0281,7.5605,true), [50,58] => AMEdata(8469.0273,0.0498,true,11629.0281,7.5605,true), +"Sb108" => AMEdata(8372.6666,0.0509,true,9863.4105,6.8854,true), [51,57] => AMEdata(8372.6666,0.0509,true,9863.4105,6.8854,true), +"Te108" => AMEdata(8303.7221,0.0501,true,13196,101,false), [52,56] => AMEdata(8303.7221,0.0501,true,13196,101,false), +"I108" => AMEdata(8176,1,false,11413,317,false), [53,55] => AMEdata(8176,1,false,11413,317,false), +"Xe108" => AMEdata(8074.8886,3.5139,true,NaN ,NaN ,true), [54,54] => AMEdata(8074.8886,3.5139,true,NaN ,NaN ,true), +"Y109" => AMEdata(8089,6,false,3772,922,false), [39,70] => AMEdata(8089,6,false,3772,922,false), +"Zr109" => AMEdata(8204,5,false,2851,640,false), [40,69] => AMEdata(8204,5,false,2851,640,false), +"Nb109" => AMEdata(8297.1307,3.9524,true,5215.9200,430.8948,true), [41,68] => AMEdata(8297.1307,3.9524,true,5215.9200,430.8948,true), +"Mo109" => AMEdata(8381.4163,0.1026,true,3981.3053,14.4909,true), [42,67] => AMEdata(8381.4163,0.1026,true,3981.3053,14.4909,true), +"Tc109" => AMEdata(8444.1796,0.0887,true,6431.3160,12.5320,true), [43,66] => AMEdata(8444.1796,0.0887,true,6431.3160,12.5320,true), +"Ru109" => AMEdata(8496.2280,0.0821,true,5148.3692,11.9235,true), [44,65] => AMEdata(8496.2280,0.0821,true,5148.3692,11.9235,true), +"Rh109" => AMEdata(8528.1404,0.0371,true,8039.4133,14.5507,true), [45,64] => AMEdata(8528.1404,0.0371,true,8039.4133,14.5507,true), +"Pd109" => AMEdata(8544.8825,0.0102,true,6153.5865,0.1477,true), [46,63] => AMEdata(8544.8825,0.0102,true,6153.5865,0.1477,true), +"Ag109" => AMEdata(8547.9155,0.0118,true,9183.9572,2.7124,true), [47,62] => AMEdata(8547.9155,0.0118,true,9183.9572,2.7124,true), +"Cd109" => AMEdata(8538.7646,0.0141,true,7323.2259,1.8337,true), [48,61] => AMEdata(8538.7646,0.0141,true,7323.2259,1.8337,true), +"In109" => AMEdata(8513.1027,0.0364,true,10441.0156,9.4231,true), [49,60] => AMEdata(8513.1027,0.0364,true,10441.0156,9.4231,true), +"Sn109" => AMEdata(8470.5183,0.0729,true,8631.5497,9.5998,true), [50,59] => AMEdata(8470.5183,0.0729,true,8631.5497,9.5998,true), +"Sb109" => AMEdata(8404.8161,0.0483,true,11876.9636,7.6108,true), [51,58] => AMEdata(8404.8161,0.0483,true,11876.9636,7.6108,true), +"Te109" => AMEdata(8319.3305,0.0402,true,10005.0412,6.9630,true), [52,57] => AMEdata(8319.3305,0.0402,true,10005.0412,6.9630,true), +"I109" => AMEdata(8220.0164,0.0617,true,12973,102,false), [53,56] => AMEdata(8220.0164,0.0617,true,12973,102,false), +"Xe109" => AMEdata(8107.3071,2.7533,true,11608.5079,483.8209,true), [54,55] => AMEdata(8107.3071,2.7533,true,11608.5079,483.8209,true), +"Zr110" => AMEdata(8171,5,false,4561,707,false), [40,70] => AMEdata(8171,5,false,4561,707,false), +"Nb110" => AMEdata(8255.2607,7.6213,true,3691.4328,942.5626,true), [41,69] => AMEdata(8255.2607,7.6213,true,3691.4328,942.5626,true), +"Mo110" => AMEdata(8359.2930,0.2202,true,5947.8479,26.6739,true), [42,68] => AMEdata(8359.2930,0.2202,true,5947.8479,26.6739,true), +"Tc110" => AMEdata(8411.2603,0.0863,true,4823.0531,13.0423,true), [43,67] => AMEdata(8411.2603,0.0863,true,4823.0531,13.0423,true), +"Ru110" => AMEdata(8486.3123,0.0811,true,7405.4918,12.1066,true), [44,66] => AMEdata(8486.3123,0.0811,true,7405.4918,12.1066,true), +"Rh110" => AMEdata(8504.2551,0.1619,true,5900.7599,18.2454,true), [45,65] => AMEdata(8504.2551,0.1619,true,5900.7599,18.2454,true), +"Pd110" => AMEdata(8547.1630,0.0056,true,8795.7387,1.2563,true), [46,64] => AMEdata(8547.1630,0.0056,true,8795.7387,1.2563,true), +"Ag110" => AMEdata(8532.1089,0.0117,true,6809.1936,0.0999,true), [47,63] => AMEdata(8532.1089,0.0117,true,6809.1936,0.0999,true), +"Cd110" => AMEdata(8551.2755,0.0035,true,9914.9571,1.5698,true), [48,62] => AMEdata(8551.2755,0.0035,true,9914.9571,1.5698,true), +"In110" => AMEdata(8508.9087,0.1050,true,8051.7618,12.2172,true), [49,61] => AMEdata(8508.9087,0.1050,true,8051.7618,12.2172,true), +"Sn110" => AMEdata(8496.0875,0.1252,true,11283.1301,15.9059,true), [50,60] => AMEdata(8496.0875,0.1252,true,11283.1301,15.9059,true), +"Sb110" => AMEdata(8412.6821,0.0542,true,9270.0761,7.9536,true), [51,59] => AMEdata(8412.6821,0.0542,true,9270.0761,7.9536,true), +"Te110" => AMEdata(8358.1160,0.0598,true,12585.7392,7.9016,true), [52,58] => AMEdata(8358.1160,0.0598,true,12585.7392,7.9016,true), +"I110" => AMEdata(8244.0767,0.5631,true,10866.6567,62.3040,true), [53,57] => AMEdata(8244.0767,0.5631,true,10866.6567,62.3040,true), +"Xe110" => AMEdata(8159.2808,0.9181,true,13824.4081,316.6437,true), [54,56] => AMEdata(8159.2808,0.9181,true,13824.4081,316.6437,true), +"Zr111" => AMEdata(8118,5,false,2331,781,false), [40,71] => AMEdata(8118,5,false,2331,781,false), +"Nb111" => AMEdata(8223,3,false,4722,890,false), [41,70] => AMEdata(8223,3,false,4722,890,false), +"Mo111" => AMEdata(8315.2932,0.1133,true,3475.3171,27.2906,true), [42,69] => AMEdata(8315.2932,0.1133,true,3475.3171,27.2906,true), +"Tc111" => AMEdata(8390.0906,0.0953,true,6061.4300,13.7230,true), [43,68] => AMEdata(8390.0906,0.0953,true,6061.4300,13.7230,true), +"Ru111" => AMEdata(8452.9582,0.0872,true,4784.0145,12.6453,true), [44,67] => AMEdata(8452.9582,0.0872,true,4784.0145,12.6453,true), +"Rh111" => AMEdata(8495.6267,0.0617,true,7546.4963,19.0773,true), [45,66] => AMEdata(8495.6267,0.0617,true,7546.4963,19.0773,true), +"Pd111" => AMEdata(8521.7498,0.0066,true,5726.3000,0.4000,true), [46,65] => AMEdata(8521.7498,0.0066,true,5726.3000,0.4000,true), +"Ag111" => AMEdata(8534.7878,0.0131,true,8829.4589,1.9079,true), [47,64] => AMEdata(8534.7878,0.0131,true,8829.4589,1.9079,true), +"Cd111" => AMEdata(8537.0801,0.0032,true,6975.5956,0.1655,true), [48,63] => AMEdata(8537.0801,0.0032,true,6975.5956,0.1655,true), +"In111" => AMEdata(8522.2824,0.0308,true,9993.3984,12.0410,true), [49,62] => AMEdata(8522.2824,0.0308,true,9993.3984,12.0410,true), +"Sn111" => AMEdata(8493.1310,0.0481,true,8167.9061,14.7745,true), [50,61] => AMEdata(8493.1310,0.0481,true,8167.9061,14.7745,true), +"Sb111" => AMEdata(8440.1203,0.0797,true,11458.3202,10.6700,true), [51,60] => AMEdata(8440.1203,0.0797,true,11458.3202,10.6700,true), +"Te111" => AMEdata(8367.7635,0.0579,true,9428.9845,9.1946,true), [52,59] => AMEdata(8367.7635,0.0579,true,9428.9845,9.1946,true), +"I111" => AMEdata(8282.9343,0.0428,true,12557.2689,62.1217,true), [53,58] => AMEdata(8282.9343,0.0428,true,12557.2689,62.1217,true), +"Xe111" => AMEdata(8182,1,false,10669,153,false), [54,57] => AMEdata(8182,1,false,10669,153,false), +"Cs111" => AMEdata(8070,2,false,NaN ,NaN ,true), [55,56] => AMEdata(8070,2,false,NaN ,NaN ,true), +"Zr112" => AMEdata(8081,6,false,4011,922,false), [40,72] => AMEdata(8081,6,false,4011,922,false), +"Nb112" => AMEdata(8178,3,false,3181,424,false), [41,71] => AMEdata(8178,3,false,3181,424,false), +"Mo112" => AMEdata(8291,2,false,5611,201,false), [42,70] => AMEdata(8291,2,false,5611,201,false), +"Tc112" => AMEdata(8353.6217,0.0492,true,4305.5747,11.9225,true), [43,69] => AMEdata(8353.6217,0.0492,true,4305.5747,11.9225,true), +"Ru112" => AMEdata(8439.2431,0.0857,true,6916.8656,13.1076,true), [44,68] => AMEdata(8439.2431,0.0857,true,6916.8656,13.1076,true), +"Rh112" => AMEdata(8468.8666,0.3936,true,5498.4990,44.6022,true), [45,67] => AMEdata(8468.8666,0.3936,true,5498.4990,44.6022,true), +"Pd112" => AMEdata(8520.7205,0.0584,true,8406.4711,6.5791,true), [46,66] => AMEdata(8520.7205,0.0584,true,8406.4711,6.5791,true), +"Ag112" => AMEdata(8516.0807,0.0216,true,6439.6000,2.8272,true), [47,65] => AMEdata(8516.0807,0.0216,true,6439.6000,2.8272,true), +"Cd112" => AMEdata(8544.7306,0.0022,true,9393.9283,0.2830,true), [48,64] => AMEdata(8544.7306,0.0022,true,9393.9283,0.2830,true), +"In112" => AMEdata(8514.6674,0.0380,true,7669.3950,5.4540,true), [49,63] => AMEdata(8514.6674,0.0380,true,7669.3950,5.4540,true), +"Sn112" => AMEdata(8513.6189,0.0026,true,10787.7866,5.3283,true), [50,62] => AMEdata(8513.6189,0.0026,true,10787.7866,5.3283,true), +"Sb112" => AMEdata(8443.6330,0.1592,true,8833.5446,19.9046,true), [51,61] => AMEdata(8443.6330,0.1592,true,8833.5446,19.9046,true), +"Te112" => AMEdata(8400.6527,0.0749,true,12051.3493,10.5637,true), [52,60] => AMEdata(8400.6527,0.0749,true,12051.3493,10.5637,true), +"I112" => AMEdata(8299.8801,0.0915,true,10180.8619,11.2955,true), [53,59] => AMEdata(8299.8801,0.0915,true,10180.8619,11.2955,true), +"Xe112" => AMEdata(8230.0646,0.0740,true,13578,116,false), [54,58] => AMEdata(8230.0646,0.0740,true,13578,116,false), +"Cs112" => AMEdata(8102,1,false,11586,231,false), [55,57] => AMEdata(8102,1,false,11586,231,false), +"Zr113" => AMEdata(8027,3,false,1991,761,false), [40,73] => AMEdata(8027,3,false,1991,761,false), +"Nb113" => AMEdata(8143,4,false,4211,500,false), [41,72] => AMEdata(8143,4,false,4211,500,false), +"Mo113" => AMEdata(8246,3,false,3242,361,false), [42,71] => AMEdata(8246,3,false,3242,361,false), +"Tc113" => AMEdata(8329.4652,0.0297,true,5623.9347,6.4543,true), [43,70] => AMEdata(8329.4652,0.0297,true,5623.9347,6.4543,true), +"Ru113" => AMEdata(8402.6857,0.3388,true,4308.2612,39.3223,true), [44,69] => AMEdata(8402.6857,0.3388,true,4308.2612,39.3223,true), +"Rh113" => AMEdata(8456.8165,0.0631,true,7107.2099,44.6458,true), [45,68] => AMEdata(8456.8165,0.0631,true,7107.2099,44.6458,true), +"Pd113" => AMEdata(8492.5795,0.0615,true,5340.7784,9.4757,true), [46,67] => AMEdata(8492.5795,0.0615,true,5340.7784,9.4757,true), +"Ag113" => AMEdata(8516.0660,0.1473,true,8514.4139,16.8181,true), [47,66] => AMEdata(8516.0660,0.1473,true,8514.4139,16.8181,true), +"Cd113" => AMEdata(8526.9874,0.0022,true,6539.7471,0.2166,true), [48,65] => AMEdata(8526.9874,0.0022,true,6539.7471,0.2166,true), +"In113" => AMEdata(8522.9297,0.0017,true,9448.3147,4.2500,true), [49,64] => AMEdata(8522.9297,0.0017,true,9448.3147,4.2500,true), +"Sn113" => AMEdata(8506.8117,0.0139,true,7744.3982,1.5617,true), [50,63] => AMEdata(8506.8117,0.0139,true,7744.3982,1.5617,true), +"Sb113" => AMEdata(8465.2762,0.1521,true,10889.3105,24.7685,true), [51,62] => AMEdata(8465.2762,0.1521,true,10889.3105,24.7685,true), +"Te113" => AMEdata(8404.6366,0.2473,true,8850.8374,29.1753,true), [52,61] => AMEdata(8404.6366,0.2473,true,8850.8374,29.1753,true), +"I113" => AMEdata(8333.7528,0.0709,true,12127.4960,13.0063,true), [53,60] => AMEdata(8333.7528,0.0709,true,12127.4960,13.0063,true), +"Xe113" => AMEdata(8247.9277,0.0605,true,10248.5967,10.7415,true), [54,59] => AMEdata(8247.9277,0.0605,true,10248.5967,10.7415,true), +"Cs113" => AMEdata(8148.6230,0.0759,true,13421,116,false), [55,58] => AMEdata(8148.6230,0.0759,true,13421,116,false), +"Ba113" => AMEdata(8035,3,false,NaN ,NaN ,true), [56,57] => AMEdata(8035,3,false,NaN ,NaN ,true), +"Nb114" => AMEdata(8097,4,false,2821,640,false), [41,73] => AMEdata(8097,4,false,2821,640,false), +"Mo114" => AMEdata(8219,3,false,5102,424,false), [42,72] => AMEdata(8219,3,false,5102,424,false), +"Tc114" => AMEdata(8290.2599,3.7995,true,3860.0633,433.1577,true), [43,71] => AMEdata(8290.2599,3.7995,true,3860.0633,433.1577,true), +"Ru114" => AMEdata(8385.3351,0.0312,true,6424.7149,38.4467,true), [44,70] => AMEdata(8385.3351,0.0312,true,6424.7149,38.4467,true), +"Rh114" => AMEdata(8426.6221,0.6277,true,5014.6495,71.9095,true), [45,69] => AMEdata(8426.6221,0.6277,true,5014.6495,71.9095,true), +"Pd114" => AMEdata(8488.0056,0.0610,true,7971.1649,9.7483,true), [46,68] => AMEdata(8488.0056,0.0610,true,7971.1649,9.7483,true), +"Ag114" => AMEdata(8493.7786,0.0400,true,5975.3039,17.2573,true), [47,67] => AMEdata(8493.7786,0.0400,true,5975.3039,17.2573,true), +"Cd114" => AMEdata(8531.5135,0.0024,true,9042.9656,0.1366,true), [48,66] => AMEdata(8531.5135,0.0024,true,9042.9656,0.1366,true), +"In114" => AMEdata(8511.9742,0.0027,true,7274.0018,0.2534,true), [49,65] => AMEdata(8511.9742,0.0027,true,7274.0018,0.2534,true), +"Sn114" => AMEdata(8522.5671,0.0004,true,10302.9240,1.5749,true), [50,64] => AMEdata(8522.5671,0.0004,true,10302.9240,1.5749,true), +"Sb114" => AMEdata(8462.5191,0.1734,true,8150.9688,26.2020,true), [51,63] => AMEdata(8462.5191,0.1734,true,8150.9688,26.2020,true), +"Te114" => AMEdata(8432.7885,0.2143,true,11613.9571,37.1167,true), [52,62] => AMEdata(8432.7885,0.2143,true,11613.9571,37.1167,true), +"I114" => AMEdata(8344.7790,0.1757,true,9590.7363,21.5699,true), [53,61] => AMEdata(8344.7790,0.1757,true,9590.7363,21.5699,true), +"Xe114" => AMEdata(8289.2054,0.0981,true,12953.5905,13.1044,true), [54,60] => AMEdata(8289.2054,0.0981,true,12953.5905,13.1044,true), +"Cs114" => AMEdata(8173.5711,0.7462,true,10992.7075,85.4990,true), [55,59] => AMEdata(8173.5711,0.7462,true,10992.7075,85.4990,true), +"Ba114" => AMEdata(8089.6865,0.9007,true,14267,317,false), [56,58] => AMEdata(8089.6865,0.9007,true,14267,317,false), +"Nb115" => AMEdata(8061,4,false,3991,707,false), [41,74] => AMEdata(8061,4,false,3991,707,false), +"Mo115" => AMEdata(8173,3,false,2941,500,false), [42,73] => AMEdata(8173,3,false,2941,500,false), +"Tc115" => AMEdata(8264,2,false,5268,475,false), [43,72] => AMEdata(8264,2,false,5268,475,false), +"Ru115" => AMEdata(8346.8140,0.2188,true,3955.4006,25.3854,true), [44,71] => AMEdata(8346.8140,0.2188,true,3955.4006,25.3854,true), +"Rh115" => AMEdata(8410.6538,0.0636,true,6590.2711,71.9282,true), [45,70] => AMEdata(8410.6538,0.0636,true,6590.2711,71.9282,true), +"Pd115" => AMEdata(8457.7342,0.1178,true,5006.7936,15.1774,true), [46,69] => AMEdata(8457.7342,0.1178,true,5006.7936,15.1774,true), +"Ag115" => AMEdata(8490.5553,0.1589,true,8123.0941,18.8293,true), [47,68] => AMEdata(8490.5553,0.1589,true,8123.0941,18.8293,true), +"Cd115" => AMEdata(8510.7252,0.0057,true,6140.8639,0.5899,true), [48,67] => AMEdata(8510.7252,0.0057,true,6140.8639,0.5899,true), +"In115" => AMEdata(8516.5472,0.0003,true,9037.8675,0.3010,true), [49,66] => AMEdata(8516.5472,0.0003,true,9037.8675,0.3010,true), +"Sn115" => AMEdata(8514.0702,0.0003,true,7545.4285,0.0250,true), [50,65] => AMEdata(8514.0702,0.0003,true,7545.4285,0.0250,true), +"Sb115" => AMEdata(8480.9156,0.1394,true,10578.1139,25.4511,true), [51,64] => AMEdata(8480.9156,0.1394,true,10578.1139,25.4511,true), +"Te115" => AMEdata(8431.1504,0.2430,true,8244.4090,37.1167,true), [52,63] => AMEdata(8431.1504,0.2430,true,8244.4090,37.1167,true), +"I115" => AMEdata(8374.5651,0.2511,true,11770.1880,35.1415,true), [53,62] => AMEdata(8374.5651,0.2511,true,11770.1880,35.1415,true), +"Xe115" => AMEdata(8300.9704,0.1053,true,9642.1765,16.4798,true), [54,61] => AMEdata(8300.9704,0.1053,true,9642.1765,16.4798,true), +"Cs115" => AMEdata(8216,1,false,13085,133,false), [55,60] => AMEdata(8216,1,false,13085,133,false), +"Ba115" => AMEdata(8116,2,false,11086,225,false), [56,59] => AMEdata(8116,2,false,11086,225,false), +"Nb116" => AMEdata(8012,3,false,2422,583,false), [41,75] => AMEdata(8012,3,false,2422,583,false), +"Mo116" => AMEdata(8143,4,false,4732,640,false), [42,74] => AMEdata(8143,4,false,4732,640,false), +"Tc116" => AMEdata(8223,3,false,3488,357,false), [43,73] => AMEdata(8223,3,false,3488,357,false), +"Ru116" => AMEdata(8326.8840,0.0321,true,6034.9397,25.4401,true), [44,72] => AMEdata(8326.8840,0.0321,true,6034.9397,25.4401,true), +"Rh116" => AMEdata(8377.6123,0.6365,true,4577.8322,74.1870,true), [45,71] => AMEdata(8377.6123,0.6365,true,4577.8322,74.1870,true), +"Pd116" => AMEdata(8449.2755,0.0615,true,7476.5223,15.2630,true), [46,70] => AMEdata(8449.2755,0.0615,true,7476.5223,15.2630,true), +"Ag116" => AMEdata(8465.9073,0.0281,true,5631.3954,18.5564,true), [47,69] => AMEdata(8465.9073,0.0281,true,5631.3954,18.5564,true), +"Cd116" => AMEdata(8512.3511,0.0014,true,8699.3272,0.6679,true), [48,68] => AMEdata(8512.3511,0.0014,true,8699.3272,0.6679,true), +"In116" => AMEdata(8501.6177,0.0019,true,6784.7200,0.2200,true), [49,67] => AMEdata(8501.6177,0.0019,true,6784.7200,0.2200,true), +"Sn116" => AMEdata(8523.1166,0.0009,true,9563.4512,0.0948,true), [50,66] => AMEdata(8523.1166,0.0009,true,9563.4512,0.0948,true), +"Sb116" => AMEdata(8475.8208,0.0444,true,7889.9257,16.8338,true), [51,65] => AMEdata(8475.8208,0.0444,true,7889.9257,16.8338,true), +"Te116" => AMEdata(8455.6435,0.2087,true,11272.3432,36.9707,true), [52,64] => AMEdata(8455.6435,0.2087,true,11272.3432,36.9707,true), +"I116" => AMEdata(8381.2858,0.6469,true,9154.1671,80.4017,true), [53,63] => AMEdata(8381.2858,0.6469,true,9154.1671,80.4017,true), +"Xe116" => AMEdata(8336.8365,0.1122,true,12461.4382,17.7788,true), [54,62] => AMEdata(8336.8365,0.1122,true,12461.4382,17.7788,true), +"Cs116" => AMEdata(8235,1,false,10414,143,false), [55,61] => AMEdata(8235,1,false,10414,143,false), +"Ba116" => AMEdata(8162,2,false,13531,283,false), [56,60] => AMEdata(8162,2,false,13531,283,false), +"La116" => AMEdata(8032,3,false,NaN ,NaN ,true), [57,59] => AMEdata(8032,3,false,NaN ,NaN ,true), +"Mo117" => AMEdata(8096,4,false,2550,707,false), [42,75] => AMEdata(8096,4,false,2550,707,false), +"Tc117" => AMEdata(8195,3,false,4997,499,false), [43,74] => AMEdata(8195,3,false,4997,499,false), +"Ru117" => AMEdata(8285.5625,3.7021,true,3492.2718,433.1608,true), [44,73] => AMEdata(8285.5625,3.7021,true,3492.2718,433.1608,true), +"Rh117" => AMEdata(8359.2766,0.0760,true,6232.3340,74.3589,true), [45,72] => AMEdata(8359.2766,0.0760,true,6232.3340,74.3589,true), +"Pd117" => AMEdata(8416.9243,0.0620,true,4664.1814,10.1002,true), [46,71] => AMEdata(8416.9243,0.0620,true,4664.1814,10.1002,true), +"Ag117" => AMEdata(8459.4515,0.1160,true,7710.5720,13.9583,true), [47,70] => AMEdata(8459.4515,0.1160,true,7710.5720,13.9583,true), +"Cd117" => AMEdata(8488.9740,0.0087,true,5777.2262,1.0000,true), [48,69] => AMEdata(8488.9740,0.0087,true,5777.2262,1.0000,true), +"In117" => AMEdata(8503.8653,0.0417,true,8764.5947,4.8856,true), [49,68] => AMEdata(8503.8653,0.0417,true,8764.5947,4.8856,true), +"Sn117" => AMEdata(8509.6120,0.0041,true,6943.0816,0.4743,true), [50,67] => AMEdata(8509.6120,0.0041,true,6943.0816,0.4743,true), +"Sb117" => AMEdata(8487.8981,0.0721,true,9888.8619,9.8861,true), [51,66] => AMEdata(8487.8981,0.0721,true,9888.8619,9.8861,true), +"Te117" => AMEdata(8450.9203,0.1150,true,7903.0258,27.6941,true), [52,65] => AMEdata(8450.9203,0.1150,true,7903.0258,27.6941,true), +"I117" => AMEdata(8404.4307,0.2184,true,11089.2325,79.2704,true), [53,64] => AMEdata(8404.4307,0.2184,true,11089.2325,79.2704,true), +"Xe117" => AMEdata(8344.2976,0.0887,true,9209.7876,16.6481,true), [54,63] => AMEdata(8344.2976,0.0887,true,9209.7876,16.6481,true), +"Cs117" => AMEdata(8271.8652,0.5334,true,12522,118,false), [55,62] => AMEdata(8271.8652,0.5334,true,12522,118,false), +"Ba117" => AMEdata(8187.9546,2.1396,true,11150,321,false), [56,61] => AMEdata(8187.9546,2.1396,true,11150,321,false), +"La117" => AMEdata(8086,2,false,14292,379,false), [57,60] => AMEdata(8086,2,false,14292,379,false), +"Mo118" => AMEdata(8067,4,false,4752,707,false), [42,76] => AMEdata(8067,4,false,4752,707,false), +"Tc118" => AMEdata(8153,3,false,3222,565,false), [43,75] => AMEdata(8153,3,false,3222,565,false), +"Ru118" => AMEdata(8263,2,false,5581,477,false), [44,74] => AMEdata(8263,2,false,5581,477,false), +"Rh118" => AMEdata(8322.8539,0.2054,true,4061.3992,25.7849,true), [45,73] => AMEdata(8322.8539,0.2054,true,4061.3992,25.7849,true), +"Pd118" => AMEdata(8405.2197,0.0211,true,7035.7862,7.6073,true), [46,72] => AMEdata(8405.2197,0.0211,true,7035.7862,7.6073,true), +"Ag118" => AMEdata(8433.8900,0.0213,true,5443.2022,13.8032,true), [47,71] => AMEdata(8433.8900,0.0213,true,5443.2022,13.8032,true), +"Cd118" => AMEdata(8487.8350,0.1695,true,8354.5701,20.0250,true), [48,70] => AMEdata(8487.8350,0.1695,true,8354.5701,20.0250,true), +"In118" => AMEdata(8485.6670,0.0657,true,6356.4596,6.0247,true), [49,69] => AMEdata(8485.6670,0.0657,true,6356.4596,6.0247,true), +"Sn118" => AMEdata(8516.5341,0.0042,true,9326.4187,0.1299,true), [50,68] => AMEdata(8516.5341,0.0042,true,9326.4187,0.1299,true), +"Sb118" => AMEdata(8478.9156,0.0256,true,7427.9581,8.9543,true), [51,67] => AMEdata(8478.9156,0.0256,true,7427.9581,8.9543,true), +"Te118" => AMEdata(8469.6970,0.1551,true,10666.5756,22.7190,true), [52,66] => AMEdata(8469.6970,0.1551,true,10666.5756,22.7190,true), +"I118" => AMEdata(8406.1203,0.1675,true,8603.8063,32.3056,true), [53,65] => AMEdata(8406.1203,0.1675,true,8603.8063,32.3056,true), +"Xe118" => AMEdata(8374.9819,0.0880,true,11965.0383,14.6773,true), [54,64] => AMEdata(8374.9819,0.0880,true,11965.0383,14.6773,true), +"Cs118" => AMEdata(8286.4053,0.1081,true,9987.5940,63.6998,true), [55,63] => AMEdata(8286.4053,0.1081,true,9987.5940,63.6998,true), +"Ba118" => AMEdata(8227,2,false,12813,321,false), [56,62] => AMEdata(8227,2,false,12813,321,false), +"La118" => AMEdata(8114,3,false,11420,361,false), [57,61] => AMEdata(8114,3,false,11420,361,false), +"Mo119" => AMEdata(8019,3,false,2281,583,false), [42,77] => AMEdata(8019,3,false,2281,583,false), +"Tc119" => AMEdata(8126,4,false,4951,640,false), [43,76] => AMEdata(8126,4,false,4951,640,false), +"Ru119" => AMEdata(8220,3,false,3151,361,false), [44,75] => AMEdata(8220,3,false,3151,361,false), +"Rh119" => AMEdata(8303.3953,0.0783,true,6007.2806,25.9642,true), [45,74] => AMEdata(8303.3953,0.0783,true,6007.2806,25.9642,true), +"Pd119" => AMEdata(8368.9594,0.0693,true,4090.2374,8.5558,true), [46,73] => AMEdata(8368.9594,0.0693,true,4090.2374,8.5558,true), +"Ag119" => AMEdata(8423.2126,0.1236,true,7163.2746,14.9161,true), [47,72] => AMEdata(8423.2126,0.1236,true,7163.2746,14.9161,true), +"Cd119" => AMEdata(8461.4381,0.3168,true,5346.6077,42.6728,true), [48,71] => AMEdata(8461.4381,0.3168,true,5346.6077,42.6728,true), +"In119" => AMEdata(8486.1387,0.0614,true,8541.7997,8.3842,true), [49,70] => AMEdata(8486.1387,0.0614,true,8541.7997,8.3842,true), +"Sn119" => AMEdata(8499.4494,0.0061,true,6483.4596,0.5455,true), [50,69] => AMEdata(8499.4494,0.0061,true,6483.4596,0.5455,true), +"Sb119" => AMEdata(8487.9218,0.0588,true,9550.6538,7.5939,true), [51,68] => AMEdata(8487.9218,0.0588,true,9550.6538,7.5939,true), +"Te119" => AMEdata(8462.0785,0.0612,true,7563.0996,19.6990,true), [52,67] => AMEdata(8462.0785,0.0612,true,7563.0996,19.6990,true), +"I119" => AMEdata(8426.8924,0.1824,true,10877.9931,29.3534,true), [53,66] => AMEdata(8426.8924,0.1824,true,10877.9931,29.3534,true), +"Xe119" => AMEdata(8378.4420,0.0872,true,8786.7391,14.6773,true), [54,65] => AMEdata(8378.4420,0.0872,true,8786.7391,14.6773,true), +"Cs119" => AMEdata(8317.3347,0.1171,true,11967.0027,18.8933,true), [55,64] => AMEdata(8317.3347,0.1171,true,11967.0027,18.8933,true), +"Ba119" => AMEdata(8245.9287,1.6829,true,10462,283,false), [56,63] => AMEdata(8245.9287,1.6829,true,10462,283,false), +"La119" => AMEdata(8159,3,false,13471,424,false), [57,62] => AMEdata(8159,3,false,13471,424,false), +"Ce119" => AMEdata(8058,4,false,NaN ,NaN ,true), [58,61] => AMEdata(8058,4,false,NaN ,NaN ,true), +"Tc120" => AMEdata(8083,4,false,2902,707,false), [43,77] => AMEdata(8083,4,false,2902,707,false), +"Ru120" => AMEdata(8199,3,false,5712,500,false), [44,76] => AMEdata(8199,3,false,5712,500,false), +"Rh120" => AMEdata(8266,2,false,3868,200,false), [45,75] => AMEdata(8266,2,false,3868,200,false), +"Pd120" => AMEdata(8357.0817,0.0191,true,6943.6452,8.4913,true), [46,74] => AMEdata(8357.0817,0.0191,true,6943.6452,8.4913,true), +"Ag120" => AMEdata(8395.3281,0.0373,true,5077.0712,15.3674,true), [47,73] => AMEdata(8395.3281,0.0373,true,5077.0712,15.3674,true), +"Cd120" => AMEdata(8458.0240,0.0311,true,8051.7448,37.8791,true), [48,72] => AMEdata(8458.0240,0.0311,true,8051.7448,37.8791,true), +"In120" => AMEdata(8466.2575,0.3334,true,6100.4005,40.6522,true), [49,71] => AMEdata(8466.2575,0.3334,true,6100.4005,40.6522,true), +"Sn120" => AMEdata(8504.4880,0.0077,true,9104.0742,1.1098,true), [50,70] => AMEdata(8504.4880,0.0077,true,9104.0742,1.1098,true), +"Sb120" => AMEdata(8475.6300,0.0600,true,7012.9118,10.0360,true), [51,69] => AMEdata(8475.6300,0.0600,true,7012.9118,10.0360,true), +"Te120" => AMEdata(8476.9857,0.0146,true,10250.9389,7.4836,true), [52,68] => AMEdata(8476.9857,0.0146,true,10250.9389,7.4836,true), +"I120" => AMEdata(8423.6745,0.1258,true,8040.7469,26.4430,true), [53,67] => AMEdata(8423.6745,0.1258,true,8040.7469,26.4430,true), +"Xe120" => AMEdata(8404.0322,0.0985,true,11449.2642,15.7278,true), [54,66] => AMEdata(8404.0322,0.0985,true,11449.2642,15.7278,true), +"Cs120" => AMEdata(8328.4811,0.0831,true,9654.9054,17.1380,true), [55,65] => AMEdata(8328.4811,0.0831,true,9654.9054,17.1380,true), +"Ba120" => AMEdata(8280.2949,2.5014,true,12369.8705,360.8422,true), [56,64] => AMEdata(8280.2949,2.5014,true,12369.8705,360.8422,true), +"La120" => AMEdata(8179,2,false,10622,424,false), [57,63] => AMEdata(8179,2,false,10622,424,false), +"Ce120" => AMEdata(8108,4,false,13981,707,false), [58,62] => AMEdata(8108,4,false,13981,707,false), +"Tc121" => AMEdata(8054,4,false,4612,707,false), [43,78] => AMEdata(8054,4,false,4612,707,false), +"Ru121" => AMEdata(8156,3,false,2971,565,false), [44,77] => AMEdata(8156,3,false,2971,565,false), +"Rh121" => AMEdata(8245.2397,5.1194,true,5702,651,false), [45,76] => AMEdata(8245.2397,5.1194,true,5702,651,false), +"Pd121" => AMEdata(8320.8584,0.0277,true,3974.0512,4.0640,true), [46,75] => AMEdata(8320.8584,0.0277,true,3974.0512,4.0640,true), +"Ag121" => AMEdata(8382.3306,0.1001,true,6822.6371,12.9085,true), [47,74] => AMEdata(8382.3306,0.1001,true,6822.6371,12.9085,true), +"Cd121" => AMEdata(8430.9972,0.0161,true,5187.7893,4.2018,true), [48,73] => AMEdata(8430.9972,0.0161,true,5187.7893,4.2018,true), +"In121" => AMEdata(8463.8767,0.2266,true,8178.1703,48.4904,true), [49,72] => AMEdata(8463.8767,0.2266,true,8178.1703,48.4904,true), +"Sn121" => AMEdata(8485.1964,0.0081,true,6170.2034,0.3394,true), [50,71] => AMEdata(8485.1964,0.0081,true,6170.2034,0.3394,true), +"Sb121" => AMEdata(8482.0574,0.0207,true,9253.3416,7.5665,true), [51,70] => AMEdata(8482.0574,0.0207,true,9253.3416,7.5665,true), +"Te121" => AMEdata(8466.8641,0.2135,true,7252.2683,25.8117,true), [52,69] => AMEdata(8466.8641,0.2135,true,7252.2683,25.8117,true), +"I121" => AMEdata(8441.4111,0.0390,true,10569.8068,15.6285,true), [53,68] => AMEdata(8441.4111,0.0390,true,10569.8068,15.6285,true), +"Xe121" => AMEdata(8403.8326,0.0847,true,8379.8803,15.6386,true), [54,67] => AMEdata(8403.8326,0.0847,true,8379.8803,15.6386,true), +"Cs121" => AMEdata(8352.9152,0.1181,true,11285.0112,17.4240,true), [55,66] => AMEdata(8352.9152,0.1181,true,11285.0112,17.4240,true), +"Ba121" => AMEdata(8293.9083,1.1727,true,9927.5164,332.0156,true), [56,65] => AMEdata(8293.9083,1.1727,true,9927.5164,332.0156,true), +"La121" => AMEdata(8217,2,false,12692,424,false), [57,64] => AMEdata(8217,2,false,12692,424,false), +"Ce121" => AMEdata(8132,3,false,11032,641,false), [58,63] => AMEdata(8132,3,false,11032,641,false), +"Pr121" => AMEdata(8033,4,false,NaN ,NaN ,true), [59,62] => AMEdata(8033,4,false,NaN ,NaN ,true), +"Tc122" => AMEdata(8011,2,false,2836,583,false), [43,79] => AMEdata(8011,2,false,2836,583,false), +"Ru122" => AMEdata(8132,4,false,5231,640,false), [44,78] => AMEdata(8132,4,false,5231,640,false), +"Rh122" => AMEdata(8208,2,false,3701,688,false), [45,77] => AMEdata(8208,2,false,3701,688,false), +"Pd122" => AMEdata(8305.9755,0.1603,true,6505.1495,19.8467,true), [46,76] => AMEdata(8305.9755,0.1603,true,6505.1495,19.8467,true), +"Ag122" => AMEdata(8352.7591,0.3130,true,4774.6053,40.0651,true), [47,75] => AMEdata(8352.7591,0.3130,true,4774.6053,40.0651,true), +"Cd122" => AMEdata(8424.2667,0.0188,true,7609.8657,3.0095,true), [48,74] => AMEdata(8424.2667,0.0188,true,7609.8657,3.0095,true), +"In122" => AMEdata(8442.1079,0.4103,true,5808.0859,56.9720,true), [49,73] => AMEdata(8442.1079,0.4103,true,5808.0859,56.9720,true), +"Sn122" => AMEdata(8487.8968,0.0201,true,8814.6449,2.3436,true), [50,72] => AMEdata(8487.8968,0.0201,true,8814.6449,2.3436,true), +"Sb122" => AMEdata(8468.3222,0.0205,true,6806.3659,0.1342,true), [51,71] => AMEdata(8468.3222,0.0205,true,6806.3659,0.1342,true), +"Te122" => AMEdata(8478.1315,0.0111,true,9841.4893,25.8004,true), [52,70] => AMEdata(8478.1315,0.0111,true,9841.4893,25.8004,true), +"I122" => AMEdata(8437.0139,0.0425,true,7904.9508,6.7426,true), [53,69] => AMEdata(8437.0139,0.0425,true,7904.9508,6.7426,true), +"Xe122" => AMEdata(8424.6644,0.0911,true,10945.3096,15.1119,true), [54,68] => AMEdata(8424.6644,0.0911,true,10945.3096,15.1119,true), +"Cs122" => AMEdata(8359.1515,0.2761,true,9113.7450,36.5925,true), [55,67] => AMEdata(8359.1515,0.2761,true,9113.7450,36.5925,true), +"Ba122" => AMEdata(8323.7567,0.2291,true,11935.4228,144.6233,true), [56,66] => AMEdata(8323.7567,0.2291,true,11935.4228,144.6233,true), +"La122" => AMEdata(8235,2,false,10424,423,false), [57,65] => AMEdata(8235,2,false,10424,423,false), +"Ce122" => AMEdata(8174,3,false,13255,566,false), [58,64] => AMEdata(8174,3,false,13255,566,false), +"Pr122" => AMEdata(8060,4,false,11300,707,false), [59,63] => AMEdata(8060,4,false,11300,707,false), +"Ru123" => AMEdata(8089,4,false,2841,707,false), [44,79] => AMEdata(8089,4,false,2841,707,false), +"Rh123" => AMEdata(8185,3,false,5382,500,false), [45,78] => AMEdata(8185,3,false,5382,500,false), +"Pd123" => AMEdata(8270.0318,6.4182,true,3884.8976,789.6836,true), [46,77] => AMEdata(8270.0318,6.4182,true,3884.8976,789.6836,true), +"Ag123" => AMEdata(8337.9707,0.2651,true,6533.7807,50.2144,true), [47,76] => AMEdata(8337.9707,0.2651,true,6533.7807,50.2144,true), +"Cd123" => AMEdata(8395.3955,0.0219,true,4873.1171,3.5430,true), [48,75] => AMEdata(8395.3955,0.0219,true,4873.1171,3.5430,true), +"In123" => AMEdata(8437.9362,0.1612,true,7928.9909,53.7971,true), [49,74] => AMEdata(8437.9362,0.1612,true,7928.9909,53.7971,true), +"Sn123" => AMEdata(8467.2313,0.0202,true,5946.0478,1.1550,true), [50,73] => AMEdata(8467.2313,0.0202,true,5946.0478,1.1550,true), +"Sb123" => AMEdata(8472.3196,0.0110,true,8960.0040,2.1275,true), [51,72] => AMEdata(8472.3196,0.0110,true,8960.0040,2.1275,true), +"Te123" => AMEdata(8465.5370,0.0110,true,6929.0139,0.0795,true), [52,71] => AMEdata(8465.5370,0.0110,true,6929.0139,0.0795,true), +"I123" => AMEdata(8449.1896,0.0300,true,9934.6241,6.0713,true), [53,70] => AMEdata(8449.1896,0.0300,true,9934.6241,6.0713,true), +"Xe123" => AMEdata(8420.9239,0.0775,true,7964.5877,14.6407,true), [54,69] => AMEdata(8420.9239,0.0775,true,7964.5877,14.6407,true), +"Cs123" => AMEdata(8380.3796,0.0985,true,10970.2060,35.7973,true), [55,68] => AMEdata(8380.3796,0.0985,true,10970.2060,35.7973,true), +"Ba123" => AMEdata(8330.2086,0.0985,true,9117.3296,30.4557,true), [56,67] => AMEdata(8330.2086,0.0985,true,9117.3296,30.4557,true), +"La123" => AMEdata(8267,2,false,12179,357,false), [57,66] => AMEdata(8267,2,false,12179,357,false), +"Ce123" => AMEdata(8193,2,false,10484,499,false), [58,65] => AMEdata(8193,2,false,10484,499,false), +"Pr123" => AMEdata(8104,3,false,13521,640,false), [59,64] => AMEdata(8104,3,false,13521,640,false), +"Ru124" => AMEdata(8065,5,false,5111,781,false), [44,80] => AMEdata(8065,5,false,5111,781,false), +"Rh124" => AMEdata(8148,3,false,3591,565,false), [45,79] => AMEdata(8148,3,false,3591,565,false), +"Pd124" => AMEdata(8252,2,false,6042,845,false), [46,78] => AMEdata(8252,2,false,6042,845,false), +"Ag124" => AMEdata(8308.8958,2.0283,true,4732.6880,253.6077,true), [47,77] => AMEdata(8308.8958,2.0283,true,4732.6880,253.6077,true), +"Cd124" => AMEdata(8387.0179,0.0210,true,7356.5712,3.7514,true), [48,76] => AMEdata(8387.0179,0.0210,true,7356.5712,3.7514,true), +"In124" => AMEdata(8414.3243,0.2465,true,5510.0628,36.4222,true), [49,75] => AMEdata(8414.3243,0.2465,true,5510.0628,36.4222,true), +"Sn124" => AMEdata(8467.3997,0.0106,true,8488.1109,2.3979,true), [50,74] => AMEdata(8467.3997,0.0106,true,8488.1109,2.3979,true), +"Sb124" => AMEdata(8456.1517,0.0110,true,6467.4963,0.0631,true), [51,73] => AMEdata(8456.1517,0.0110,true,6467.4963,0.0631,true), +"Te124" => AMEdata(8473.2705,0.0109,true,9424.4821,0.0949,true), [52,72] => AMEdata(8473.2705,0.0109,true,9424.4821,0.0949,true), +"I124" => AMEdata(8441.4807,0.0185,true,7493.2849,3.9157,true), [53,71] => AMEdata(8441.4807,0.0185,true,7493.2849,3.9157,true), +"Xe124" => AMEdata(8437.6138,0.0110,true,10490.4652,9.5573,true), [54,70] => AMEdata(8437.6138,0.0110,true,10490.4652,9.5573,true), +"Cs124" => AMEdata(8383.5114,0.0738,true,8768.7219,15.1782,true), [55,69] => AMEdata(8383.5114,0.0738,true,8768.7219,15.1782,true), +"Ba124" => AMEdata(8355.8209,0.1008,true,11506.1405,17.4017,true), [56,68] => AMEdata(8355.8209,0.1008,true,11506.1405,17.4017,true), +"La124" => AMEdata(8278.2926,0.4570,true,9679,204,false), [57,67] => AMEdata(8278.2926,0.4570,true,9679,204,false), +"Ce124" => AMEdata(8229,2,false,12701,422,false), [58,66] => AMEdata(8229,2,false,12701,422,false), +"Pr124" => AMEdata(8128,3,false,10992,566,false), [59,65] => AMEdata(8128,3,false,10992,566,false), +"Nd124" => AMEdata(8054,4,false,NaN ,NaN ,true), [60,64] => AMEdata(8054,4,false,NaN ,NaN ,true), +"Ru125" => AMEdata(8023,2,false,2851,671,false), [44,81] => AMEdata(8023,2,false,2851,671,false), +"Rh125" => AMEdata(8124,4,false,5191,640,false), [45,80] => AMEdata(8124,4,false,5191,640,false), +"Pd125" => AMEdata(8215,3,false,3631,500,false), [46,79] => AMEdata(8215,3,false,3631,500,false), +"Ag125" => AMEdata(8293.3151,3.4652,true,6361.3064,500.8676,true), [47,78] => AMEdata(8293.3151,3.4652,true,6361.3064,500.8676,true), +"Cd125" => AMEdata(8357.6815,0.0231,true,4719.9718,3.8915,true), [48,77] => AMEdata(8357.6815,0.0231,true,4719.9718,3.8915,true), +"In125" => AMEdata(8407.9365,0.0142,true,7615.8474,30.6118,true), [49,76] => AMEdata(8407.9365,0.0142,true,7615.8474,30.6118,true), +"Sn125" => AMEdata(8445.5285,0.0106,true,5733.5000,0.2000,true), [50,75] => AMEdata(8445.5285,0.0106,true,5733.5000,0.2000,true), +"Sb125" => AMEdata(8458.1612,0.0201,true,8707.3432,2.1256,true), [51,74] => AMEdata(8458.1612,0.0201,true,8707.3432,2.1256,true), +"Te125" => AMEdata(8458.0361,0.0108,true,6568.9703,0.0300,true), [52,73] => AMEdata(8458.0361,0.0108,true,6568.9703,0.0300,true), +"I125" => AMEdata(8450.2911,0.0108,true,9542.7872,1.8605,true), [53,72] => AMEdata(8450.2911,0.0108,true,9542.7872,1.8605,true), +"Xe125" => AMEdata(8430.9390,0.0113,true,7603.2739,0.3999,true), [54,71] => AMEdata(8430.9390,0.0113,true,7603.2739,0.3999,true), +"Cs125" => AMEdata(8399.8033,0.0619,true,10419.9999,11.9826,true), [55,70] => AMEdata(8399.8033,0.0619,true,10419.9999,11.9826,true), +"Ba125" => AMEdata(8358.1784,0.0879,true,8650.5084,16.6437,true), [56,69] => AMEdata(8358.1784,0.0879,true,8650.5084,16.6437,true), +"La125" => AMEdata(8304.6438,0.2080,true,11572.1933,62.3474,true), [57,68] => AMEdata(8304.6438,0.2080,true,11572.1933,62.3474,true), +"Ce125" => AMEdata(8242,2,false,9813,357,false), [58,67] => AMEdata(8242,2,false,9813,357,false), +"Pr125" => AMEdata(8167,2,false,12991,500,false), [59,66] => AMEdata(8167,2,false,12991,500,false), +"Nd125" => AMEdata(8080,3,false,11311,640,false), [60,65] => AMEdata(8080,3,false,11311,640,false), +"Rh126" => AMEdata(8087,4,false,3442,707,false), [45,81] => AMEdata(8087,4,false,3442,707,false), +"Pd126" => AMEdata(8197,3,false,5902,565,false), [46,80] => AMEdata(8197,3,false,5902,565,false), +"Ag126" => AMEdata(8261,2,false,4272,477,false), [47,79] => AMEdata(8261,2,false,4272,477,false), +"Cd126" => AMEdata(8346.7393,0.0183,true,6978.9550,3.6940,true), [48,78] => AMEdata(8346.7393,0.0183,true,6978.9550,3.6940,true), +"In126" => AMEdata(8384.6067,0.0333,true,5468.3873,4.5500,true), [49,77] => AMEdata(8384.6067,0.0333,true,5468.3873,4.5500,true), +"Sn126" => AMEdata(8443.5227,0.0848,true,8192.7963,10.6085,true), [50,76] => AMEdata(8443.5227,0.0848,true,8192.7963,10.6085,true), +"Sb126" => AMEdata(8440.3136,0.2528,true,6209.3597,31.8928,true), [51,75] => AMEdata(8440.3136,0.2528,true,6209.3597,31.8928,true), +"Te126" => AMEdata(8463.2397,0.0107,true,9113.6918,0.0800,true), [52,74] => AMEdata(8463.2397,0.0107,true,9113.6918,0.0800,true), +"I126" => AMEdata(8439.9379,0.0300,true,7145.7906,3.6726,true), [53,73] => AMEdata(8439.9379,0.0300,true,7145.7906,3.6726,true), +"Xe126" => AMEdata(8443.5375,0.0003,true,10018.3442,1.4148,true), [54,72] => AMEdata(8443.5375,0.0003,true,10018.3442,1.4148,true), +"Cs126" => AMEdata(8399.2673,0.0822,true,8332.2587,12.9285,true), [55,71] => AMEdata(8399.2673,0.0822,true,8332.2587,12.9285,true), +"Ba126" => AMEdata(8379.7187,0.0992,true,11072.2554,16.6437,true), [56,70] => AMEdata(8379.7187,0.0992,true,11072.2554,16.6437,true), +"La126" => AMEdata(8312.4268,0.7183,true,9285.3014,94.1673,true), [57,69] => AMEdata(8312.4268,0.7183,true,9285.3014,94.1673,true), +"Ce126" => AMEdata(8273.2581,0.2218,true,12234,198,false), [58,68] => AMEdata(8273.2581,0.2218,true,12234,198,false), +"Pr126" => AMEdata(8184,2,false,10325,358,false), [59,67] => AMEdata(8184,2,false,10325,358,false), +"Nd126" => AMEdata(8122,2,false,13382,500,false), [60,66] => AMEdata(8122,2,false,13382,500,false), +"Pm126" => AMEdata(8008,4,false,NaN ,NaN ,true), [61,65] => AMEdata(8008,4,false,NaN ,NaN ,true), +"Rh127" => AMEdata(8060,5,false,4602,781,false), [45,82] => AMEdata(8060,5,false,4602,781,false), +"Pd127" => AMEdata(8160,4,false,3501,640,false), [46,81] => AMEdata(8160,4,false,3501,640,false), +"Ag127" => AMEdata(8244,2,false,6001,283,false), [47,80] => AMEdata(8244,2,false,6001,283,false), +"Cd127" => AMEdata(8316.8971,0.0488,true,4556.7901,6.6146,true), [48,79] => AMEdata(8316.8971,0.0488,true,4556.7901,6.6146,true), +"In127" => AMEdata(8374.8212,0.0788,true,7141.8378,10.8443,true), [49,78] => AMEdata(8374.8212,0.0788,true,7141.8378,10.8443,true), +"Sn127" => AMEdata(8420.5482,0.0726,true,5525.7604,14.1016,true), [50,77] => AMEdata(8420.5482,0.0726,true,5525.7604,14.1016,true), +"Sb127" => AMEdata(8439.8110,0.0400,true,8376.4764,32.1992,true), [51,76] => AMEdata(8439.8110,0.0400,true,8376.4764,32.1992,true), +"Te127" => AMEdata(8446.1090,0.0108,true,6287.6472,0.1788,true), [52,75] => AMEdata(8446.1090,0.0108,true,6287.6472,0.1788,true), +"I127" => AMEdata(8445.4820,0.0285,true,9144.0384,2.7399,true), [53,74] => AMEdata(8445.4820,0.0285,true,9144.0384,2.7399,true), +"Xe127" => AMEdata(8434.1066,0.0322,true,7245.8143,4.0881,true), [54,73] => AMEdata(8434.1066,0.0322,true,7245.8143,4.0881,true), +"Cs127" => AMEdata(8411.5617,0.0439,true,9960.6620,11.7648,true), [55,72] => AMEdata(8411.5617,0.0439,true,9960.6620,11.7648,true), +"Ba127" => AMEdata(8378.4560,0.0894,true,8219.3598,16.8867,true), [56,71] => AMEdata(8378.4560,0.0894,true,8219.3598,16.8867,true), +"La127" => AMEdata(8333.5412,0.2047,true,10993.9588,94.1681,true), [57,70] => AMEdata(8333.5412,0.2047,true,10993.9588,94.1681,true), +"Ce127" => AMEdata(8280.7922,0.2274,true,9230.0967,40.1840,true), [58,69] => AMEdata(8280.7922,0.2274,true,9230.0967,40.1840,true), +"Pr127" => AMEdata(8216,2,false,12291,277,false), [59,68] => AMEdata(8216,2,false,12291,277,false), +"Nd127" => AMEdata(8142,2,false,10601,424,false), [60,67] => AMEdata(8142,2,false,10601,424,false), +"Pm127" => AMEdata(8052,3,false,13631,640,false), [61,66] => AMEdata(8052,3,false,13631,640,false), +"Rh128" => AMEdata(8010,2,false,1681,671,false), [45,83] => AMEdata(8010,2,false,1681,671,false), +"Pd128" => AMEdata(8137,4,false,5241,707,false), [46,82] => AMEdata(8137,4,false,5241,707,false), +"Ag128" => AMEdata(8211,2,false,4132,361,false), [47,81] => AMEdata(8211,2,false,4132,361,false), +"Cd128" => AMEdata(8303.2367,0.0503,true,6568.3641,8.9340,true), [48,80] => AMEdata(8303.2367,0.0503,true,6568.3641,8.9340,true), +"In128" => AMEdata(8351.4361,0.0103,true,5381.5379,10.0883,true), [49,79] => AMEdata(8351.4361,0.0103,true,5381.5379,10.0883,true), +"Sn128" => AMEdata(8416.9749,0.1381,true,7963.1700,19.9438,true), [50,78] => AMEdata(8416.9749,0.1381,true,7963.1700,19.9438,true), +"Sb128" => AMEdata(8420.7724,0.1468,true,6002.8758,19.4616,true), [51,77] => AMEdata(8420.7724,0.1468,true,6002.8758,19.4616,true), +"Te128" => AMEdata(8448.7536,0.0055,true,8784.6148,1.5027,true), [52,76] => AMEdata(8448.7536,0.0055,true,8784.6148,1.5027,true), +"I128" => AMEdata(8432.8309,0.0283,true,6826.1315,0.0471,true), [53,75] => AMEdata(8432.8309,0.0283,true,6826.1315,0.0471,true), +"Xe128" => AMEdata(8443.3008,0.0003,true,9610.9692,4.0881,true), [54,74] => AMEdata(8443.3008,0.0003,true,9610.9692,4.0881,true), +"Cs128" => AMEdata(8406.4953,0.0420,true,7763.0638,7.7468,true), [55,73] => AMEdata(8406.4953,0.0420,true,7763.0638,7.7468,true), +"Ba128" => AMEdata(8395.9878,0.0126,true,10622.5186,11.4705,true), [56,72] => AMEdata(8395.9878,0.0126,true,10622.5186,11.4705,true), +"La128" => AMEdata(8337.1904,0.4254,true,8800.6405,60.3371,true), [57,71] => AMEdata(8337.1904,0.4254,true,8800.6405,60.3371,true), +"Ce128" => AMEdata(8306.9259,0.2183,true,11625.8996,40.1840,true), [58,70] => AMEdata(8306.9259,0.2183,true,11625.8996,40.1840,true), +"Pr128" => AMEdata(8228.9141,0.2329,true,9859,198,false), [59,69] => AMEdata(8228.9141,0.2329,true,9859,198,false), +"Nd128" => AMEdata(8177,2,false,12692,361,false), [60,68] => AMEdata(8177,2,false,12692,361,false), +"Pm128" => AMEdata(8075,2,false,10981,500,false), [61,67] => AMEdata(8075,2,false,10981,500,false), +"Sm128" => AMEdata(7998,4,false,NaN ,NaN ,true), [62,66] => AMEdata(7998,4,false,NaN ,NaN ,true), +"Pd129" => AMEdata(8086,5,false,1561,781,false), [46,83] => AMEdata(8086,5,false,1561,781,false), +"Ag129" => AMEdata(8188,3,false,5231,500,false), [47,82] => AMEdata(8188,3,false,5231,500,false), +"Cd129" => AMEdata(8269.5311,0.0412,true,3955.2147,8.3404,true), [48,81] => AMEdata(8269.5311,0.0412,true,3955.2147,8.3404,true), +"In129" => AMEdata(8338.7590,0.0153,true,6716.0902,2.3737,true), [49,80] => AMEdata(8338.7590,0.0153,true,6716.0902,2.3737,true), +"Sn129" => AMEdata(8392.8161,0.1339,true,5300.4851,24.7164,true), [50,79] => AMEdata(8392.8161,0.1339,true,5300.4851,24.7164,true), +"Sb129" => AMEdata(8418.0598,0.1645,true,8070.8506,28.3360,true), [51,78] => AMEdata(8418.0598,0.1645,true,8070.8506,28.3360,true), +"Te129" => AMEdata(8430.4098,0.0055,true,6082.4087,0.0813,true), [52,77] => AMEdata(8430.4098,0.0055,true,6082.4087,0.0813,true), +"I129" => AMEdata(8435.9908,0.0244,true,8840.4640,4.7977,true), [53,76] => AMEdata(8435.9908,0.0244,true,8840.4640,4.7977,true), +"Xe129" => AMEdata(8431.3904,0.0003,true,6906.8535,0.0015,true), [54,75] => AMEdata(8431.3904,0.0003,true,6906.8535,0.0015,true), +"Cs129" => AMEdata(8416.0465,0.0353,true,9638.5955,7.0452,true), [55,74] => AMEdata(8416.0465,0.0353,true,9638.5955,7.0452,true), +"Ba129" => AMEdata(8391.0811,0.0814,true,7763.0282,10.6189,true), [56,73] => AMEdata(8391.0811,0.0814,true,7763.0282,10.6189,true), +"La129" => AMEdata(8356.0449,0.1655,true,10769.4202,58.4816,true), [57,72] => AMEdata(8356.0449,0.1655,true,10769.4202,58.4816,true), +"Ce129" => AMEdata(8310.9411,0.2166,true,8824.8968,39.5199,true), [58,71] => AMEdata(8310.9411,0.2166,true,8824.8968,39.5199,true), +"Pr129" => AMEdata(8254.3808,0.2311,true,11514.1203,42.1546,true), [59,70] => AMEdata(8254.3808,0.2311,true,11514.1203,42.1546,true), +"Nd129" => AMEdata(8191,2,false,9916,284,false), [60,69] => AMEdata(8191,2,false,9916,284,false), +"Pm129" => AMEdata(8114,2,false,13032,424,false), [61,68] => AMEdata(8114,2,false,13032,424,false), +"Sm129" => AMEdata(8023,4,false,11251,707,false), [62,67] => AMEdata(8023,4,false,11251,707,false), +"Pd130" => AMEdata(8046,2,false,2921,671,false), [46,84] => AMEdata(8046,2,false,2921,671,false), +"Ag130" => AMEdata(8142,3,false,2099,583,false), [47,83] => AMEdata(8142,3,false,2099,583,false), +"Cd130" => AMEdata(8252.5868,0.1720,true,6066.7739,22.9777,true), [48,82] => AMEdata(8252.5868,0.1720,true,6066.7739,22.9777,true), +"In130" => AMEdata(8314.1760,0.0138,true,5142.9590,2.6625,true), [49,81] => AMEdata(8314.1760,0.0138,true,5142.9590,2.6625,true), +"Sn130" => AMEdata(8386.8170,0.0144,true,7612.9379,17.3712,true), [50,80] => AMEdata(8386.8170,0.0144,true,7612.9379,17.3712,true), +"Sb130" => AMEdata(8397.3641,0.1093,true,5727.6207,25.5440,true), [51,79] => AMEdata(8397.3641,0.1093,true,5727.6207,25.5440,true), +"Te130" => AMEdata(8430.3251,0.0003,true,8419.3935,0.7109,true), [52,78] => AMEdata(8430.3251,0.0003,true,8419.3935,0.7109,true), +"I130" => AMEdata(8421.1011,0.0243,true,6500.3300,0.0400,true), [53,77] => AMEdata(8421.1011,0.0243,true,6500.3300,0.0400,true), +"Xe130" => AMEdata(8437.7314,0.0003,true,9255.7227,0.0080,true), [54,76] => AMEdata(8437.7314,0.0003,true,9255.7227,0.0080,true), +"Cs130" => AMEdata(8408.7848,0.0643,true,7472.0226,9.5166,true), [55,75] => AMEdata(8408.7848,0.0643,true,7472.0226,9.5166,true), +"Ba130" => AMEdata(8405.5130,0.0022,true,10267.2287,10.5037,true), [56,74] => AMEdata(8405.5130,0.0022,true,10267.2287,10.5037,true), +"La130" => AMEdata(8356.1919,0.1996,true,8375.1513,33.5968,true), [57,73] => AMEdata(8356.1919,0.1996,true,8375.1513,33.5968,true), +"Ce130" => AMEdata(8333.2164,0.2150,true,11206.7272,39.5199,true), [58,72] => AMEdata(8333.2164,0.2150,true,11206.7272,39.5199,true), +"Pr130" => AMEdata(8263.7565,0.4944,true,9473.2167,70.8487,true), [59,71] => AMEdata(8263.7565,0.4944,true,9473.2167,70.8487,true), +"Nd130" => AMEdata(8222.5136,0.2150,true,12293,204,false), [60,70] => AMEdata(8222.5136,0.2150,true,12293,204,false), +"Pm130" => AMEdata(8131,2,false,10361,361,false), [61,69] => AMEdata(8131,2,false,10361,361,false), +"Sm130" => AMEdata(8065,3,false,13441,640,false), [62,68] => AMEdata(8065,3,false,13441,640,false), +"Eu130" => AMEdata(7950,4,false,NaN ,NaN ,true), [63,67] => AMEdata(7950,4,false,NaN ,NaN ,true), +"Pd131" => AMEdata(7993,2,false,1081,424,false), [46,85] => AMEdata(7993,2,false,1081,424,false), +"Ag131" => AMEdata(8102,4,false,2924,656,false), [47,84] => AMEdata(8102,4,false,2924,656,false), +"Cd131" => AMEdata(8206.1204,0.1469,true,2165.4809,29.4941,true), [48,83] => AMEdata(8206.1204,0.1469,true,2165.4809,29.4941,true), +"In131" => AMEdata(8297.9544,0.0168,true,6189.1576,2.8402,true), [49,82] => AMEdata(8297.9544,0.0168,true,6189.1576,2.8402,true), +"Sn131" => AMEdata(8362.5183,0.0276,true,5203.6802,4.0767,true), [50,81] => AMEdata(8362.5183,0.0276,true,5203.6802,4.0767,true), +"Sb131" => AMEdata(8392.5525,0.0159,true,7767.0428,14.3643,true), [51,80] => AMEdata(8392.5525,0.0159,true,7767.0428,14.3643,true), +"Te131" => AMEdata(8411.2339,0.0005,true,5929.3800,0.0600,true), [52,79] => AMEdata(8411.2339,0.0005,true,5929.3800,0.0600,true), +"I131" => AMEdata(8422.2977,0.0046,true,8577.8573,3.2111,true), [53,78] => AMEdata(8422.2977,0.0046,true,8577.8573,3.2111,true), +"Xe131" => AMEdata(8423.7367,0.0003,true,6604.4186,0.0080,true), [54,77] => AMEdata(8423.7367,0.0003,true,6604.4186,0.0080,true), +"Cs131" => AMEdata(8415.0317,0.0014,true,9227.1376,8.3586,true), [55,76] => AMEdata(8415.0317,0.0014,true,9227.1376,8.3586,true), +"Ba131" => AMEdata(8398.5511,0.0032,true,7493.5000,0.3000,true), [56,75] => AMEdata(8398.5511,0.0032,true,7493.5000,0.3000,true), +"La131" => AMEdata(8370.3676,0.2133,true,10213.2084,38.1328,true), [57,74] => AMEdata(8370.3676,0.2133,true,10213.2084,38.1328,true), +"Ce131" => AMEdata(8333.3969,0.2504,true,8356.8529,43.0918,true), [58,73] => AMEdata(8333.3969,0.2504,true,8356.8529,43.0918,true), +"Pr131" => AMEdata(8286.1439,0.3587,true,11196.5174,79.6214,true), [59,72] => AMEdata(8286.1439,0.3587,true,11196.5174,79.6214,true), +"Nd131" => AMEdata(8230.3045,0.2101,true,9243.1190,39.2188,true), [60,71] => AMEdata(8230.3045,0.2101,true,9243.1190,39.2188,true), +"Pm131" => AMEdata(8163,2,false,12372,283,false), [61,70] => AMEdata(8163,2,false,12372,283,false), +"Sm131" => AMEdata(8085,3,false,10652,565,false), [62,69] => AMEdata(8085,3,false,10652,565,false), +"Eu131" => AMEdata(7996,3,false,14022,671,false), [63,68] => AMEdata(7996,3,false,14022,671,false), +"Ag132" => AMEdata(8053,4,false,1721,707,false), [47,85] => AMEdata(8053,4,false,1721,707,false), +"Cd132" => AMEdata(8169.1421,0.4551,true,3324.9870,63.0732,true), [48,84] => AMEdata(8169.1421,0.4551,true,3324.9870,63.0732,true), +"In132" => AMEdata(8253.7162,0.4548,true,2458.5024,60.0730,true), [49,83] => AMEdata(8253.7162,0.4548,true,2458.5024,60.0730,true), +"Sn132" => AMEdata(8354.8726,0.0150,true,7353.2928,4.1249,true), [50,82] => AMEdata(8354.8726,0.0150,true,7353.2928,4.1249,true), +"Sb132" => AMEdata(8372.3452,0.0187,true,5725.1880,3.2291,true), [51,81] => AMEdata(8372.3452,0.0187,true,5725.1880,3.2291,true), +"Te132" => AMEdata(8408.4859,0.0264,true,8048.4936,3.4868,true), [52,80] => AMEdata(8408.4859,0.0264,true,8048.4936,3.4868,true), +"I132" => AMEdata(8406.4628,0.0308,true,6332.0924,4.1101,true), [53,79] => AMEdata(8406.4628,0.0308,true,6332.0924,4.1101,true), +"Xe132" => AMEdata(8427.6229,0.0003,true,8936.7176,0.0016,true), [54,78] => AMEdata(8427.6229,0.0003,true,8936.7176,0.0016,true), +"Cs132" => AMEdata(8405.5878,0.0079,true,7168.4372,1.0509,true), [55,77] => AMEdata(8405.5878,0.0079,true,7168.4372,1.0509,true), +"Ba132" => AMEdata(8409.3747,0.0080,true,9827.2629,1.1304,true), [56,76] => AMEdata(8409.3747,0.0080,true,9827.2629,1.1304,true), +"La132" => AMEdata(8367.7559,0.2754,true,8025.6309,45.8569,true), [57,75] => AMEdata(8367.7559,0.2754,true,8025.6309,45.8569,true), +"Ce132" => AMEdata(8352.3223,0.1546,true,10831.5578,38.6321,true), [58,74] => AMEdata(8352.3223,0.1546,true,10831.5578,38.6321,true), +"Pr132" => AMEdata(8291.5377,0.2188,true,8998.1180,55.1578,true), [59,73] => AMEdata(8291.5377,0.2188,true,8998.1180,55.1578,true), +"Nd132" => AMEdata(8256.8104,0.1834,true,11729.0928,36.6484,true), [60,72] => AMEdata(8256.8104,0.1834,true,11729.0928,36.6484,true), +"Pm132" => AMEdata(8177,1,false,9929,250,false), [61,71] => AMEdata(8177,1,false,9929,250,false), +"Sm132" => AMEdata(8122,2,false,12931,500,false), [62,70] => AMEdata(8122,2,false,12931,500,false), +"Eu132" => AMEdata(8018,3,false,10808,565,false), [63,69] => AMEdata(8018,3,false,10808,565,false), +"Ag133" => AMEdata(8013,4,false,2752,707,false), [47,86] => AMEdata(8013,4,false,2752,707,false), +"Cd133" => AMEdata(8121,2,false,1746,209,false), [48,85] => AMEdata(8121,2,false,1746,209,false), +"In133" => AMEdata(8217,2,false,3350,209,false), [49,84] => AMEdata(8217,2,false,3350,209,false), +"Sn133" => AMEdata(8310.0890,0.0143,true,2398.6548,2.7438,true), [50,83] => AMEdata(8310.0890,0.0143,true,2398.6548,2.7438,true), +"Sb133" => AMEdata(8364.7302,0.0235,true,7359.5496,3.9836,true), [51,82] => AMEdata(8364.7302,0.0235,true,7359.5496,3.9836,true), +"Te133" => AMEdata(8389.0255,0.0155,true,5820.2539,4.0525,true), [52,81] => AMEdata(8389.0255,0.0155,true,5820.2539,4.0525,true), +"I133" => AMEdata(8405.0993,0.0444,true,8225.1183,7.1666,true), [53,80] => AMEdata(8405.0993,0.0444,true,8225.1183,7.1666,true), +"Xe133" => AMEdata(8412.6477,0.0180,true,6435.9266,2.4000,true), [54,79] => AMEdata(8412.6477,0.0180,true,6435.9266,2.4000,true), +"Cs133" => AMEdata(8409.9786,0.0003,true,8989.5679,1.0359,true), [55,78] => AMEdata(8409.9786,0.0003,true,8989.5679,1.0359,true), +"Ba133" => AMEdata(8400.2059,0.0075,true,7189.9270,0.3596,true), [56,77] => AMEdata(8400.2059,0.0075,true,7189.9270,0.3596,true), +"La133" => AMEdata(8378.8415,0.2101,true,9842.1323,45.8569,true), [57,76] => AMEdata(8378.8415,0.2101,true,9842.1323,45.8569,true), +"Ce133" => AMEdata(8349.8301,0.1230,true,8020.8536,26.1517,true), [58,75] => AMEdata(8349.8301,0.1230,true,8020.8536,26.1517,true), +"Pr133" => AMEdata(8310.2588,0.0940,true,10781.4456,31.4647,true), [59,74] => AMEdata(8310.2588,0.0940,true,10781.4456,31.4647,true), +"Nd133" => 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+"Tb158" => AMEdata(8189.1556,0.0080,true,6778.3531,1.0099,true), [65,93] => AMEdata(8189.1556,0.0080,true,6778.3531,1.0099,true), +"Dy158" => AMEdata(8190.1298,0.0148,true,9053.8008,5.1246,true), [66,92] => AMEdata(8190.1298,0.0148,true,9053.8008,5.1246,true), +"Ho158" => AMEdata(8158.4709,0.1716,true,7425.8521,35.8364,true), [67,91] => AMEdata(8158.4709,0.1716,true,7425.8521,35.8364,true), +"Er158" => AMEdata(8147.9270,0.1596,true,9961.4856,36.5859,true), [68,90] => AMEdata(8147.9270,0.1596,true,9961.4856,36.5859,true), +"Tm158" => AMEdata(8101.1994,0.1596,true,8065.2394,37.6422,true), [69,89] => AMEdata(8101.1994,0.1596,true,8065.2394,37.6422,true), +"Yb158" => AMEdata(8079.1999,0.0505,true,10661.0265,13.3914,true), [70,88] => AMEdata(8079.1999,0.0505,true,10661.0265,13.3914,true), +"Lu158" => AMEdata(8018.5685,0.0957,true,8843.7006,19.3435,true), [71,87] => AMEdata(8018.5685,0.0957,true,8843.7006,19.3435,true), +"Hf158" => AMEdata(7981.2764,0.1107,true,11319,201,false), [72,86] => AMEdata(7981.2764,0.1107,true,11319,201,false), +"Ta158" => AMEdata(7907,1,false,9594,251,false), [73,85] => AMEdata(7907,1,false,9594,251,false), +"W158" => AMEdata(7855,2,false,12074,500,false), [74,84] => AMEdata(7855,2,false,12074,500,false), +"Ce159" => AMEdata(7983,3,false,2872,640,false), [58,101] => AMEdata(7983,3,false,2872,640,false), +"Pr159" => AMEdata(8037,3,false,4691,500,false), [59,100] => AMEdata(8037,3,false,4691,500,false), +"Nd159" => AMEdata(8088.8224,0.1875,true,3960.2019,29.8363,true), [60,99] => AMEdata(8088.8224,0.1875,true,3960.2019,29.8363,true), +"Pm159" => AMEdata(8126.8601,0.0631,true,5519.5264,10.0779,true), [61,98] => AMEdata(8126.8601,0.0631,true,5519.5264,10.0779,true), +"Sm159" => AMEdata(8157.4963,0.0373,true,5027.3184,7.5945,true), [62,97] => AMEdata(8157.4963,0.0373,true,5027.3184,7.5945,true), +"Eu159" => AMEdata(8176.6987,0.0272,true,6844.2424,4.7737,true), [63,96] => AMEdata(8176.6987,0.0272,true,6844.2424,4.7737,true), +"Gd159" => AMEdata(8187.6177,0.0062,true,5943.2059,0.0848,true), [64,95] => AMEdata(8187.6177,0.0062,true,5943.2059,0.0848,true), +"Tb159" => AMEdata(8188.8025,0.0069,true,8133.0163,0.6383,true), [65,94] => AMEdata(8188.8025,0.0069,true,8133.0163,0.6383,true), +"Dy159" => AMEdata(8181.5842,0.0091,true,6831.3864,2.5866,true), [66,93] => AMEdata(8181.5842,0.0091,true,6831.3864,2.5866,true), +"Ho159" => AMEdata(8165.1066,0.0192,true,9213.5419,27.2607,true), [67,92] => AMEdata(8165.1066,0.0192,true,9213.5419,27.2607,true), +"Er159" => AMEdata(8142.7742,0.0229,true,7328.6230,25.4812,true), [68,91] => AMEdata(8142.7742,0.0229,true,7328.6230,25.4812,true), +"Tm159" => AMEdata(8112.7549,0.1758,true,9938.5220,37.6422,true), [69,90] => AMEdata(8112.7549,0.1758,true,9938.5220,37.6422,true), +"Yb159" => AMEdata(8078.0428,0.1106,true,7895.2146,19.1878,true), [70,89] => AMEdata(8078.0428,0.1106,true,7895.2146,19.1878,true), +"Lu159" => AMEdata(8034.6009,0.2369,true,10567.7267,40.5866,true), [71,88] => AMEdata(8034.6009,0.2369,true,10567.7267,40.5866,true), +"Hf159" => AMEdata(7986.5610,0.1057,true,8821.5247,24.2631,true), [72,87] => AMEdata(7986.5610,0.1057,true,8821.5247,24.2631,true), +"Ta159" => AMEdata(7928.7258,0.1238,true,11392,202,false), [73,86] => AMEdata(7928.7258,0.1238,true,11392,202,false), +"W159" => AMEdata(7867,2,false,9813,424,false), [74,85] => AMEdata(7867,2,false,9813,424,false), +"Re159" => AMEdata(7795,2,false,NaN ,NaN ,true), [75,84] => AMEdata(7795,2,false,NaN ,NaN ,true), +"Pr160" => AMEdata(8009,2,false,3501,565,false), [59,101] => AMEdata(8009,2,false,3501,565,false), +"Nd160" => AMEdata(8069.9662,0.2911,true,5071.8259,55.2966,true), [60,100] => AMEdata(8069.9662,0.2911,true,5071.8259,55.2966,true), +"Pm160" => AMEdata(8103.6398,0.0128,true,4411.6056,10.2459,true), [61,99] => AMEdata(8103.6398,0.0128,true,4411.6056,10.2459,true), +"Sm160" => AMEdata(8144.6159,0.0122,true,6096.6411,6.2478,true), [62,98] => AMEdata(8144.6159,0.0122,true,6096.6411,6.2478,true), +"Eu160" => AMEdata(8160.1030,0.0057,true,5521.3811,4.4135,true), [63,97] => AMEdata(8160.1030,0.0057,true,5521.3811,4.4135,true), +"Gd160" => AMEdata(8183.0171,0.0070,true,7451.5206,0.7346,true), [64,96] => AMEdata(8183.0171,0.0070,true,7451.5206,0.7346,true), +"Tb160" => AMEdata(8177.4676,0.0069,true,6375.2101,0.1336,true), [65,95] => AMEdata(8177.4676,0.0069,true,6375.2101,0.1336,true), +"Dy160" => AMEdata(8184.0526,0.0044,true,8576.5231,1.3908,true), [66,94] => AMEdata(8184.0526,0.0044,true,8576.5231,1.3908,true), +"Ho160" => AMEdata(8158.6004,0.0939,true,7124.1231,15.3014,true), [67,93] => AMEdata(8158.6004,0.0939,true,7124.1231,15.3014,true), +"Er160" => AMEdata(8151.7217,0.1515,true,9574.3743,24.5184,true), [68,92] => AMEdata(8151.7217,0.1515,true,9574.3743,24.5184,true), +"Tm160" => AMEdata(8110.8124,0.2043,true,7801.9510,43.0032,true), [69,91] => AMEdata(8110.8124,0.2043,true,7801.9510,43.0032,true), +"Yb160" => AMEdata(8092.5614,0.0343,true,10401.0278,18.4205,true), [70,90] => AMEdata(8092.5614,0.0343,true,10401.0278,18.4205,true), +"Lu160" => AMEdata(8038.3387,0.3551,true,8632.6513,68.1701,true), [71,89] => AMEdata(8038.3387,0.3551,true,8632.6513,68.1701,true), +"Hf160" => AMEdata(8006.3791,0.0596,true,11157.4592,19.3311,true), [72,88] => AMEdata(8006.3791,0.0596,true,11157.4592,19.3311,true), +"Ta160" => AMEdata(7938.2704,0.3395,true,9455.8609,57.7742,true), [73,87] => AMEdata(7938.2704,0.3395,true,9455.8609,57.7742,true), +"W160" => AMEdata(7892.7893,0.9363,true,11966,335,false), [74,86] => AMEdata(7892.7893,0.9363,true,11966,335,false), +"Re160" => AMEdata(7810,2,false,10145,427,false), [75,85] => AMEdata(7810,2,false,10145,427,false), +"Pr161" => AMEdata(7986,3,false,4361,640,false), [59,102] => AMEdata(7986,3,false,4361,640,false), +"Nd161" => AMEdata(8042,2,false,3577,402,false), [60,101] => AMEdata(8042,2,false,3577,402,false), +"Pm161" => AMEdata(8085.9977,0.0561,true,5263.2683,9.2650,true), [61,100] => AMEdata(8085.9977,0.0561,true,5263.2683,9.2650,true), +"Sm161" => AMEdata(8122.0418,0.0423,true,4510.1891,7.0922,true), [62,99] => AMEdata(8122.0418,0.0423,true,4510.1891,7.0922,true), +"Eu161" => AMEdata(8148.9810,0.0646,true,6369.4705,10.4387,true), [63,98] => AMEdata(8148.9810,0.0646,true,6369.4705,10.4387,true), +"Gd161" => AMEdata(8167.1934,0.0093,true,5635.4000,1.0000,true), [64,97] => AMEdata(8167.1934,0.0093,true,5635.4000,1.0000,true), +"Tb161" => AMEdata(8174.4809,0.0076,true,7696.6220,0.5498,true), [65,96] => AMEdata(8174.4809,0.0076,true,7696.6220,0.5498,true), +"Dy161" => AMEdata(8173.3093,0.0043,true,6454.3869,0.0757,true), [66,95] => AMEdata(8173.3093,0.0043,true,6454.3869,0.0757,true), +"Ho161" => AMEdata(8163.1134,0.0134,true,8885.1867,15.1512,true), [67,94] => AMEdata(8163.1134,0.0134,true,8885.1867,15.1512,true), +"Er161" => AMEdata(8145.8628,0.0545,true,7208.4401,25.7851,true), [68,93] => AMEdata(8145.8628,0.0545,true,7208.4401,25.7851,true), +"Tm161" => AMEdata(8120.4906,0.1736,true,9668.9957,43.0032,true), [69,92] => AMEdata(8120.4906,0.1736,true,9668.9957,43.0032,true), +"Yb161" => AMEdata(8090.3861,0.0938,true,7742.3393,16.0699,true), [70,91] => AMEdata(8090.3861,0.0938,true,7742.3393,16.0699,true), +"Lu161" => AMEdata(8052.7821,0.1736,true,10363.7250,63.3210,true), [71,90] => AMEdata(8052.7821,0.1736,true,10363.7250,63.3210,true), +"Hf161" => AMEdata(8009.1245,0.1457,true,8448.3882,25.2515,true), [72,89] => AMEdata(8009.1245,0.1457,true,8448.3882,25.2515,true), +"Ta161" => AMEdata(7957.4500,0.1514,true,11026.1935,59.5370,true), [73,88] => AMEdata(7957.4500,0.1514,true,11026.1935,59.5370,true), +"W161" => AMEdata(7901,1,false,9249,250,false), [74,87] => AMEdata(7901,1,false,9249,250,false), +"Re161" => AMEdata(7836.3292,0.9311,true,12036,335,false), [75,86] => AMEdata(7836.3292,0.9311,true,12036,335,false), +"Os161" => AMEdata(7765,2,false,NaN ,NaN ,true), [76,85] => AMEdata(7765,2,false,NaN ,NaN ,true), +"Nd162" => AMEdata(8022,2,false,4851,565,false), [60,102] => AMEdata(8022,2,false,4851,565,false), +"Pm162" => AMEdata(8061,2,false,4025,300,false), [61,101] => AMEdata(8061,2,false,4025,300,false), +"Sm162" => AMEdata(8107.5745,0.0218,true,5778.3280,7.6738,true), [62,100] => AMEdata(8107.5745,0.0218,true,5778.3280,7.6738,true), +"Eu162" => AMEdata(8129.5593,0.0081,true,5002.6608,10.4822,true), [63,99] => AMEdata(8129.5593,0.0081,true,5002.6608,10.4822,true), +"Gd162" => AMEdata(8159.0373,0.0245,true,6845.8963,3.9294,true), [64,98] => AMEdata(8159.0373,0.0245,true,6845.8963,3.9294,true), +"Tb162" => AMEdata(8164.0773,0.0127,true,6489.0883,2.3841,true), [65,97] => AMEdata(8164.0773,0.0127,true,6489.0883,2.3841,true), +"Dy162" => AMEdata(8173.4555,0.0043,true,8196.9934,0.0600,true), [66,96] => AMEdata(8173.4555,0.0043,true,8196.9934,0.0600,true), +"Ho162" => AMEdata(8155.4126,0.0192,true,6915.5869,3.6063,true), [67,95] => AMEdata(8155.4126,0.0192,true,6915.5869,3.6063,true), +"Er162" => AMEdata(8152.3959,0.0047,true,9204.2301,8.7416,true), [68,94] => AMEdata(8152.3959,0.0047,true,9204.2301,8.7416,true), +"Tm162" => AMEdata(8117.5868,0.1609,true,7650.0857,38.2094,true), [69,93] => AMEdata(8117.5868,0.1609,true,7650.0857,38.2094,true), +"Yb162" => AMEdata(8102.5333,0.0932,true,10058.2332,21.1452,true), [70,92] => AMEdata(8102.5333,0.0932,true,10058.2332,21.1452,true), +"Lu162" => AMEdata(8054.5596,0.4632,true,8340.7279,80.0705,true), [71,91] => AMEdata(8054.5596,0.4632,true,8340.7279,80.0705,true), +"Hf162" => AMEdata(8027.1171,0.0553,true,10923.9265,25.0900,true), [72,90] => AMEdata(8027.1171,0.0553,true,10923.9265,25.0900,true), +"Ta162" => AMEdata(7964.3432,0.3909,true,9074.1475,67.8524,true), [73,89] => AMEdata(7964.3432,0.3909,true,9074.1475,67.8524,true), +"W162" => AMEdata(7923.8214,0.1090,true,11564,201,false), [74,88] => AMEdata(7923.8214,0.1090,true,11564,201,false), +"Re162" => AMEdata(7848,1,false,9681,250,false), [75,87] => AMEdata(7848,1,false,9681,250,false), +"Os162" => AMEdata(7794,2,false,12375,500,false), [76,86] => AMEdata(7794,2,false,12375,500,false), +"Nd163" => AMEdata(7992,3,false,3141,640,false), [60,103] => AMEdata(7992,3,false,3141,640,false), +"Pm163" => AMEdata(8042,2,false,4991,500,false), [61,102] => AMEdata(8042,2,false,4991,500,false), +"Sm163" => AMEdata(8084.1653,0.0451,true,4291.8762,8.1588,true), [62,101] => AMEdata(8084.1653,0.0451,true,4291.8762,8.1588,true), +"Eu163" => AMEdata(8116.0172,0.0056,true,5922.1930,1.5947,true), [63,100] => AMEdata(8116.0172,0.0056,true,5922.1930,1.5947,true), +"Gd163" => AMEdata(8140.7560,0.0049,true,5179.1889,4.0419,true), [64,99] => AMEdata(8140.7560,0.0049,true,5179.1889,4.0419,true), +"Tb163" => AMEdata(8155.6322,0.0249,true,6787.5239,4.5478,true), [65,98] => AMEdata(8155.6322,0.0249,true,6787.5239,4.5478,true), +"Dy163" => AMEdata(8161.7840,0.0043,true,6271.0063,0.0466,true), [66,97] => AMEdata(8161.7840,0.0043,true,6271.0063,0.0466,true), +"Ho163" => AMEdata(8156.9670,0.0043,true,8408.7822,3.0926,true), [67,96] => AMEdata(8156.9670,0.0043,true,8408.7822,3.0926,true), +"Er163" => AMEdata(8144.7403,0.0284,true,6904.5204,4.5813,true), [68,95] => AMEdata(8144.7403,0.0284,true,6904.5204,4.5813,true), +"Tm163" => AMEdata(8124.9774,0.0338,true,9322.2486,26.6169,true), [69,94] => AMEdata(8124.9774,0.0338,true,9322.2486,26.6169,true), +"Yb163" => AMEdata(8099.1069,0.0927,true,7544.0330,21.1452,true), [70,93] => AMEdata(8099.1069,0.0927,true,7544.0330,21.1452,true), +"Lu163" => AMEdata(8066.6848,0.1714,true,10030.9736,80.0705,true), [71,92] => AMEdata(8066.6848,0.1714,true,10030.9736,80.0705,true), +"Hf163" => AMEdata(8028.0072,0.1576,true,8172.2126,27.2078,true), [72,91] => AMEdata(8028.0072,0.1576,true,8172.2126,27.2078,true), +"Ta163" => AMEdata(7981.8905,0.2335,true,10824.5473,73.8810,true), [73,90] => AMEdata(7981.8905,0.2335,true,10824.5473,73.8810,true), +"W163" => AMEdata(7930.3043,0.3584,true,8980.5400,61.0360,true), [74,89] => AMEdata(7930.3043,0.3584,true,8980.5400,61.0360,true), +"Re163" => AMEdata(7870.8655,0.1137,true,11621,201,false), [75,88] => AMEdata(7870.8655,0.1137,true,11621,201,false), +"Os163" => AMEdata(7807,2,false,9908,424,false), [76,87] => AMEdata(7807,2,false,9908,424,false), +"Ir163" => AMEdata(7734,2,false,NaN ,NaN ,true), [77,86] => AMEdata(7734,2,false,NaN ,NaN ,true), +"Pm164" => AMEdata(8014,2,false,3472,565,false), [61,103] => AMEdata(8014,2,false,3472,565,false), +"Sm164" => AMEdata(8067.7803,0.0250,true,5397.0210,8.4232,true), [62,102] => AMEdata(8067.7803,0.0250,true,5397.0210,8.4232,true), +"Eu164" => AMEdata(8095.3686,0.0126,true,4729.6452,2.2566,true), [63,101] => AMEdata(8095.3686,0.0126,true,4729.6452,2.2566,true), +"Gd164" => AMEdata(8129.9978,0.0061,true,6376.4148,1.2784,true), [64,100] => AMEdata(8129.9978,0.0061,true,6376.4148,1.2784,true), +"Tb164" => AMEdata(8139.9304,0.0114,true,5580.5479,4.4670,true), [65,99] => AMEdata(8139.9304,0.0114,true,5580.5479,4.4670,true), +"Dy164" => AMEdata(8158.7129,0.0042,true,7658.1091,0.0698,true), [66,98] => AMEdata(8158.7129,0.0042,true,7658.1091,0.0698,true), +"Ho164" => AMEdata(8147.9234,0.0085,true,6673.8085,1.3692,true), [67,97] => AMEdata(8147.9234,0.0085,true,6673.8085,1.3692,true), +"Er164" => AMEdata(8149.0191,0.0043,true,8846.4785,4.5766,true), [68,96] => AMEdata(8149.0191,0.0043,true,8846.4785,4.5766,true), +"Tm164" => AMEdata(8119.6534,0.1525,true,7251.8483,25.6026,true), [69,95] => AMEdata(8119.6534,0.1525,true,7251.8483,25.6026,true), +"Yb164" => AMEdata(8109.4149,0.0921,true,9789.6105,21.1452,true), [70,94] => AMEdata(8109.4149,0.0921,true,9789.6105,21.1452,true), +"Lu164" => AMEdata(8065.8043,0.1704,true,7922.2790,39.5199,true), [71,93] => AMEdata(8065.8043,0.1704,true,7922.2790,39.5199,true), +"Hf164" => AMEdata(8043.8142,0.0964,true,10620.3539,30.1687,true), [72,92] => AMEdata(8043.8142,0.0964,true,10620.3539,30.1687,true), +"Ta164" => AMEdata(7986.9978,0.1704,true,8819.4892,47.2185,true), [73,91] => AMEdata(7986.9978,0.1704,true,8819.4892,47.2185,true), +"W164" => AMEdata(7951.4515,0.0590,true,11398.4345,59.2214,true), [74,90] => AMEdata(7951.4515,0.0590,true,11398.4345,59.2214,true), +"Re164" => AMEdata(7881.0523,0.3326,true,9541.5065,57.6170,true), [75,89] => AMEdata(7881.0523,0.3326,true,9541.5065,57.6170,true), +"Os164" => AMEdata(7833.3080,0.9140,true,12160,335,false), [76,88] => AMEdata(7833.3080,0.9140,true,12160,335,false), +"Ir164" => AMEdata(7750,2,false,10244,510,false), [77,87] => AMEdata(7750,2,false,10244,510,false), +"Pm165" => AMEdata(7992,3,false,4382,640,false), [61,104] => AMEdata(7992,3,false,4382,640,false), +"Sm165" => AMEdata(8041,2,false,3656,400,false), [62,103] => AMEdata(8041,2,false,3656,400,false), +"Eu165" => AMEdata(8080.0529,0.0316,true,5568.2753,5.6078,true), [63,102] => AMEdata(8080.0529,0.0316,true,5568.2753,5.6078,true), +"Gd165" => AMEdata(8110.4428,0.0079,true,4903.4126,1.6432,true), [64,101] => AMEdata(8110.4428,0.0079,true,4903.4126,1.6432,true), +"Tb165" => AMEdata(8130.3259,0.0093,true,6555.1841,2.4178,true), [65,100] => AMEdata(8130.3259,0.0093,true,6555.1841,2.4178,true), +"Dy165" => AMEdata(8143.9083,0.0042,true,5715.9580,0.0537,true), [66,99] => AMEdata(8143.9083,0.0042,true,5715.9580,0.0537,true), +"Ho165" => AMEdata(8146.9591,0.0048,true,7988.8182,1.1479,true), [67,98] => AMEdata(8146.9591,0.0048,true,7988.8182,1.1479,true), +"Er165" => AMEdata(8139.9348,0.0056,true,6650.0975,0.5878,true), [68,97] => AMEdata(8139.9348,0.0056,true,6650.0975,0.5878,true), +"Tm165" => AMEdata(8125.5489,0.0101,true,9092.3994,25.0562,true), [69,96] => AMEdata(8125.5489,0.0101,true,9092.3994,25.0562,true), +"Yb165" => AMEdata(8104.8399,0.1608,true,7354.5352,30.5372,true), [70,95] => AMEdata(8104.8399,0.1608,true,7354.5352,30.5372,true), +"Lu165" => AMEdata(8076.7460,0.1608,true,9871.1901,38.5387,true), [71,94] => AMEdata(8076.7460,0.1608,true,9871.1901,38.5387,true), +"Hf165" => AMEdata(8042.8728,0.1694,true,7888.4745,32.1083,true), [72,93] => AMEdata(8042.8728,0.1694,true,7888.4745,32.1083,true), +"Ta165" => AMEdata(8003.0547,0.0823,true,10636.3847,31.0668,true), [73,92] => AMEdata(8003.0547,0.0823,true,10636.3847,31.0668,true), +"W165" => AMEdata(7955.9704,0.1561,true,8697.0792,27.5016,true), [74,91] => AMEdata(7955.9704,0.1561,true,8697.0792,27.5016,true), +"Re165" => AMEdata(7901.5201,0.1430,true,11258.2303,59.4377,true), [75,90] => AMEdata(7901.5201,0.1430,true,11258.2303,59.4377,true), +"Os165" => AMEdata(7843,1,false,9393,250,false), [76,89] => AMEdata(7843,1,false,9393,250,false), +"Ir165" => AMEdata(7776,1,false,12183,354,false), [77,88] => AMEdata(7776,1,false,12183,354,false), +"Pt165" => AMEdata(7703,2,false,NaN ,NaN ,true), [78,87] => AMEdata(7703,2,false,NaN ,NaN ,true), +"Sm166" => AMEdata(8023,2,false,5011,565,false), [62,104] => AMEdata(8023,2,false,5011,565,false), +"Eu166" => AMEdata(8056,1,false,4091,100,false), [63,103] => AMEdata(8056,1,false,4091,100,false), +"Gd166" => AMEdata(8097.2260,0.0095,true,5916.4620,2.0514,true), [64,102] => AMEdata(8097.2260,0.0095,true,5916.4620,2.0514,true), +"Tb166" => AMEdata(8113.2230,0.0088,true,5291.2462,2.1248,true), [65,101] => AMEdata(8113.2230,0.0088,true,5291.2462,2.1248,true), +"Dy166" => AMEdata(8137.2793,0.0048,true,7043.5000,0.4000,true), [66,100] => AMEdata(8137.2793,0.0048,true,7043.5000,0.4000,true), +"Ho166" => AMEdata(8135.4933,0.0047,true,6243.6397,0.0200,true), [67,99] => AMEdata(8135.4933,0.0047,true,6243.6397,0.0200,true), +"Er166" => AMEdata(8141.9479,0.0020,true,8474.1101,0.9506,true), [68,98] => AMEdata(8141.9479,0.0020,true,8474.1101,0.9506,true), +"Tm166" => AMEdata(8118.9357,0.0696,true,7027.7717,11.6699,true), [69,97] => AMEdata(8118.9357,0.0696,true,7027.7717,11.6699,true), +"Yb166" => AMEdata(8112.4591,0.0422,true,9369.6367,27.4468,true), [70,96] => AMEdata(8112.4591,0.0422,true,9369.6367,27.4468,true), +"Lu166" => AMEdata(8074.1756,0.1796,true,7650.0573,39.9102,true), [71,95] => AMEdata(8074.1756,0.1796,true,7650.0573,39.9102,true), +"Hf166" => AMEdata(8056.4386,0.1683,true,10294.7945,39.5199,true), [72,94] => AMEdata(8056.4386,0.1683,true,10294.7945,39.5199,true), +"Ta166" => AMEdata(8004.9714,0.1683,true,8321.2266,31.0668,true), [73,93] => AMEdata(8004.9714,0.1683,true,8321.2266,31.0668,true), +"W166" => AMEdata(7974.8951,0.0570,true,11097.4729,27.4374,true), [74,92] => AMEdata(7974.8951,0.0570,true,11097.4729,27.4374,true), +"Re166" => AMEdata(7909.6392,0.5316,true,9249.2997,91.3399,true), [75,91] => AMEdata(7909.6392,0.5316,true,9249.2997,91.3399,true), +"Os166" => AMEdata(7866.3371,0.1082,true,11756,201,false), [76,90] => AMEdata(7866.3371,0.1082,true,11756,201,false), +"Ir166" => AMEdata(7789,1,false,9782,255,false), [77,89] => AMEdata(7789,1,false,9782,255,false), +"Pt166" => AMEdata(7733,2,false,12536,500,false), [78,88] => AMEdata(7733,2,false,12536,500,false), +"Sm167" => AMEdata(7992,3,false,2951,640,false), [62,105] => AMEdata(7992,3,false,2951,640,false), +"Eu167" => AMEdata(8038,2,false,5092,412,false), [63,104] => AMEdata(8038,2,false,5092,412,false), +"Gd167" => AMEdata(8075.5428,0.0312,true,4476.1239,5.4480,true), [64,103] => AMEdata(8075.5428,0.0312,true,4476.1239,5.4480,true), +"Tb167" => AMEdata(8101.4410,0.0116,true,6145.6228,2.4212,true), [65,102] => AMEdata(8101.4410,0.0116,true,6145.6228,2.4212,true), +"Dy167" => AMEdata(8120.8782,0.0240,true,5398.2985,4.0853,true), [66,101] => AMEdata(8120.8782,0.0240,true,5398.2985,4.0853,true), +"Ho167" => AMEdata(8130.3732,0.0311,true,7280.4377,5.2505,true), [67,100] => AMEdata(8130.3732,0.0311,true,7280.4377,5.2505,true), +"Er167" => AMEdata(8131.7352,0.0017,true,6436.4291,0.1787,true), [68,99] => AMEdata(8131.7352,0.0017,true,6436.4291,0.1787,true), +"Tm167" => AMEdata(8122.5826,0.0075,true,8727.9566,11.6144,true), [69,98] => AMEdata(8122.5826,0.0075,true,8727.9566,11.6144,true), +"Yb167" => AMEdata(8106.2020,0.0237,true,7067.5119,8.0427,true), [70,97] => AMEdata(8106.2020,0.0237,true,7067.5119,8.0427,true), +"Lu167" => AMEdata(8083.1722,0.2231,true,9576.6125,47.7158,true), [71,96] => AMEdata(8083.1722,0.2231,true,9576.6125,47.7158,true), +"Hf167" => AMEdata(8054.1850,0.1673,true,7680.0905,39.5199,true), [72,95] => AMEdata(8054.1850,0.1673,true,7680.0905,39.5199,true), +"Ta167" => AMEdata(8018.8614,0.1673,true,10324.6023,39.5199,true), [73,94] => AMEdata(8018.8614,0.1673,true,10324.6023,39.5199,true), +"W167" => AMEdata(7976.7045,0.1120,true,8277.0592,20.9609,true), [74,93] => AMEdata(7976.7045,0.1120,true,8277.0592,20.9609,true), +"Re167" => AMEdata(7929,0,false,11068,97,false), [75,92] => AMEdata(7929,0,false,11068,97,false), +"Os167" => AMEdata(7873.9557,0.4844,true,9138.6522,82.8632,true), [76,91] => AMEdata(7873.9557,0.4844,true,9138.6522,82.8632,true), +"Ir167" => AMEdata(7812.8254,0.1099,true,11838,201,false), [77,90] => AMEdata(7812.8254,0.1099,true,11838,201,false), +"Pt167" => AMEdata(7746,2,false,10042,429,false), [78,89] => AMEdata(7746,2,false,10042,429,false), +"Sm168" => AMEdata(7971,2,false,4382,583,false), [62,106] => AMEdata(7971,2,false,4382,583,false), +"Eu168" => AMEdata(8012,2,false,3552,565,false), [63,105] => AMEdata(8012,2,false,3552,565,false), +"Gd168" => AMEdata(8060,2,false,5445,300,false), [64,104] => AMEdata(8060,2,false,5445,300,false), +"Tb168" => AMEdata(8082.7980,0.0250,true,4969.4169,4.6144,true), [65,103] => AMEdata(8082.7980,0.0250,true,4969.4169,4.6144,true), +"Dy168" => AMEdata(8112.5293,0.8334,true,6718.2650,140.0642,true), [66,102] => AMEdata(8112.5293,0.8334,true,6718.2650,140.0642,true), +"Ho168" => AMEdata(8116.8061,0.1786,true,5851.0907,30.4452,true), [67,101] => AMEdata(8116.8061,0.1786,true,5851.0907,30.4452,true), +"Er168" => AMEdata(8129.5897,0.0016,true,7771.2936,0.1188,true), [68,100] => AMEdata(8129.5897,0.0016,true,7771.2936,0.1188,true), +"Tm168" => AMEdata(8114.9516,0.0100,true,6840.5801,1.8098,true), [69,99] => AMEdata(8114.9516,0.0100,true,6840.5801,1.8098,true), +"Yb168" => AMEdata(8111.8870,0.0006,true,9061.2843,3.9604,true), [70,98] => AMEdata(8111.8870,0.0006,true,9061.2843,3.9604,true), +"Lu168" => AMEdata(8080.4026,0.2260,true,7617.8683,53.2003,true), [71,97] => AMEdata(8080.4026,0.2260,true,7617.8683,53.2003,true), +"Hf168" => AMEdata(8065.5536,0.1663,true,9964.1141,39.5199,true), [72,96] => AMEdata(8065.5536,0.1663,true,9964.1141,39.5199,true), +"Ta168" => AMEdata(8019.4287,0.1663,true,8114.1668,39.5199,true), [73,95] => AMEdata(8019.4287,0.1663,true,8114.1668,39.5199,true), +"W168" => AMEdata(7993.9327,0.0789,true,10871.0363,22.9250,true), [74,94] => AMEdata(7993.9327,0.0789,true,10871.0363,22.9250,true), +"Re168" => AMEdata(7935.1208,0.1835,true,9032,51,false), [75,93] => AMEdata(7935.1208,0.1835,true,9032,51,false), +"Os168" => AMEdata(7895.9408,0.0589,true,11567.4525,81.4961,true), [76,92] => AMEdata(7895.9408,0.0589,true,11567.4525,81.4961,true), +"Ir168" => AMEdata(7823.8509,0.3287,true,9665.1002,58.1844,true), [77,91] => AMEdata(7823.8509,0.3287,true,9665.1002,58.1844,true), +"Pt168" => AMEdata(7773.6217,0.8925,true,12328,341,false), [78,90] => AMEdata(7773.6217,0.8925,true,12328,341,false), +"Au168" => AMEdata(7688,2,false,NaN ,NaN ,true), [79,89] => AMEdata(7688,2,false,NaN ,NaN ,true), +"Eu169" => AMEdata(7991,3,false,4481,640,false), [63,106] => AMEdata(7991,3,false,4481,640,false), +"Gd169" => AMEdata(8035,2,false,3812,500,false), [64,105] => AMEdata(8035,2,false,3812,500,false), +"Tb169" => AMEdata(8069,2,false,5771,300,false), [65,104] => AMEdata(8069,2,false,5771,300,false), +"Dy169" => AMEdata(8094.7566,1.7791,true,5108.9299,331.6625,true), [66,103] => AMEdata(8094.7566,1.7791,true,5108.9299,331.6625,true), +"Ho169" => AMEdata(8109.0622,0.1186,true,6808.0965,36.0820,true), [67,102] => AMEdata(8109.0622,0.1186,true,6808.0965,36.0820,true), +"Er169" => AMEdata(8117.0078,0.0018,true,6003.2500,0.1543,true), [68,101] => AMEdata(8117.0078,0.0018,true,6003.2500,0.1543,true), +"Tm169" => AMEdata(8114.4702,0.0044,true,8033.5936,1.5047,true), [69,100] => AMEdata(8114.4702,0.0044,true,8033.5936,1.5047,true), +"Yb169" => AMEdata(8104.5206,0.0011,true,6866.9786,0.1519,true), [70,99] => AMEdata(8104.5206,0.0011,true,6866.9786,0.1519,true), +"Lu169" => AMEdata(8086.3233,0.0178,true,9081.0137,38.0921,true), [71,98] => AMEdata(8086.3233,0.0178,true,9081.0137,38.0921,true), +"Hf169" => AMEdata(8061.7791,0.1654,true,7427.6556,39.5199,true), [72,97] => AMEdata(8061.7791,0.1654,true,7427.6556,39.5199,true), +"Ta169" => AMEdata(8030.9577,0.1654,true,9967.8401,39.5199,true), [73,96] => AMEdata(8030.9577,0.1654,true,9967.8401,39.5199,true), +"W169" => AMEdata(7994.5381,0.0913,true,8096.2543,20.3460,true), [74,95] => AMEdata(7994.5381,0.0913,true,8096.2543,20.3460,true), +"Re169" => AMEdata(7951.3963,0.0673,true,10685.6759,32.8506,true), [75,94] => AMEdata(7951.3963,0.0673,true,10685.6759,32.8506,true), +"Os169" => AMEdata(7901.2862,0.1535,true,8799.3077,27.7548,true), [76,93] => AMEdata(7901.2862,0.1535,true,8799.3077,27.7548,true), +"Ir169" => AMEdata(7845.5944,0.1379,true,11498.5037,59.9338,true), [77,92] => AMEdata(7845.5944,0.1379,true,11498.5037,59.9338,true), +"Pt169" => AMEdata(7784,1,false,9525,250,false), [78,91] => AMEdata(7784,1,false,9525,250,false), +"Au169" => AMEdata(7716,2,false,12390,499,false), [79,90] => AMEdata(7716,2,false,12390,499,false), +"Eu170" => AMEdata(7963,3,false,3271,707,false), [63,107] => AMEdata(7963,3,false,3271,707,false), +"Gd170" => AMEdata(8017,3,false,5031,640,false), [64,106] => AMEdata(8017,3,false,5031,640,false), +"Tb170" => AMEdata(8047,2,false,4301,424,false), [65,105] => AMEdata(8047,2,false,4301,424,false), +"Dy170" => AMEdata(8084,1,false,6185,361,false), [66,104] => AMEdata(8084,1,false,6185,361,false), +"Ho170" => AMEdata(8093.7902,0.2942,true,5512.8222,53.8516,true), [67,103] => AMEdata(8093.7902,0.2942,true,5512.8222,53.8516,true), +"Er170" => AMEdata(8111.9529,0.0082,true,7257.6687,1.3905,true), [68,102] => AMEdata(8111.9529,0.0082,true,7257.6687,1.3905,true), +"Tm170" => AMEdata(8105.5144,0.0043,true,6591.9780,0.1690,true), [69,101] => AMEdata(8105.5144,0.0043,true,6591.9780,0.1690,true), +"Yb170" => AMEdata(8106.6101,0.0003,true,8459.7197,0.1780,true), [70,100] => AMEdata(8106.6101,0.0003,true,8459.7197,0.1780,true), +"Lu170" => AMEdata(8081.6686,0.0991,true,7295.0247,17.1091,true), [71,99] => AMEdata(8081.6686,0.0991,true,7295.0247,17.1091,true), +"Hf170" => AMEdata(8070.8762,0.1644,true,9608.2833,39.5199,true), [72,98] => AMEdata(8070.8762,0.1644,true,9608.2833,39.5199,true), +"Ta170" => AMEdata(8030.2965,0.1644,true,7918.5530,39.5199,true), [73,97] => AMEdata(8030.2965,0.1644,true,7918.5530,39.5199,true), +"W170" => AMEdata(8008.9482,0.0776,true,10444.2561,20.3039,true), [74,96] => AMEdata(8008.9482,0.0776,true,10444.2561,20.3039,true), +"Re170" => AMEdata(7955.0120,0.0672,true,8566.0672,16.1195,true), [75,95] => AMEdata(7955.0120,0.0672,true,8566.0672,16.1195,true), +"Os170" => AMEdata(7921.1258,0.0574,true,11274.0252,27.7132,true), [76,94] => AMEdata(7921.1258,0.0574,true,11274.0252,27.7132,true), +"Ir170" => AMEdata(7853,1,false,9160,104,false), [77,93] => AMEdata(7853,1,false,9160,104,false), +"Pt170" => AMEdata(7808.2365,0.1073,true,11906,201,false), [78,92] => AMEdata(7808.2365,0.1073,true,11906,201,false), +"Au170" => AMEdata(7730,1,false,9986,359,false), [79,91] => AMEdata(7730,1,false,9986,359,false), +"Hg170" => AMEdata(7671,2,false,NaN ,NaN ,true), [80,90] => AMEdata(7671,2,false,NaN ,NaN ,true), +"Gd171" => AMEdata(7990,3,false,3432,707,false), [64,107] => AMEdata(7990,3,false,3432,707,false), +"Tb171" => AMEdata(8030,2,false,5132,500,false), [65,106] => AMEdata(8030,2,false,5132,500,false), +"Dy171" => AMEdata(8062,1,false,4371,283,false), [66,105] => AMEdata(8062,1,false,4371,283,false), +"Ho171" => AMEdata(8083.6021,3.5088,true,6351.6265,602.0798,true), [67,104] => AMEdata(8083.6021,3.5088,true,6351.6265,602.0798,true), +"Er171" => AMEdata(8097.7404,0.0082,true,5681.6265,0.3496,true), [68,103] => AMEdata(8097.7404,0.0082,true,5681.6265,0.3496,true), +"Tm171" => AMEdata(8101.8931,0.0057,true,7486.2753,1.1961,true), [69,102] => AMEdata(8101.8931,0.0057,true,7486.2753,1.1961,true), +"Yb171" => AMEdata(8097.8826,0.0003,true,6614.2073,0.0139,true), [70,101] => AMEdata(8097.8826,0.0003,true,6614.2073,0.0139,true), +"Lu171" => AMEdata(8084.6621,0.0109,true,8593.5498,16.9457,true), [71,100] => AMEdata(8084.6621,0.0109,true,8593.5498,16.9457,true), +"Hf171" => AMEdata(8066.0687,0.1689,true,7248.8088,40.1840,true), [72,99] => AMEdata(8066.0687,0.1689,true,7248.8088,40.1840,true), +"Ta171" => AMEdata(8039.7914,0.1634,true,9653.9265,39.5199,true), [73,98] => AMEdata(8039.7914,0.1634,true,9653.9265,39.5199,true), +"W171" => AMEdata(8008.1158,0.1634,true,7866.6090,30.9035,true), [74,97] => AMEdata(8008.1158,0.1634,true,7866.6090,30.9035,true), +"Re171" => AMEdata(7969.4131,0.1634,true,10417.6067,30.1911,true), [75,96] => AMEdata(7969.4131,0.1634,true,10417.6067,30.1911,true), +"Os171" => AMEdata(7924.1769,0.1067,true,8442.8644,20.6931,true), [76,95] => AMEdata(7924.1769,0.1067,true,8442.8644,20.6931,true), +"Ir171" => AMEdata(7873.4895,0.2249,true,11301,108,false), [77,94] => AMEdata(7873.4895,0.2249,true,11301,108,false), +"Pt171" => AMEdata(7816.6017,0.4734,true,9238.6846,82.9815,true), [78,93] => AMEdata(7816.6017,0.4734,true,9238.6846,82.9815,true), +"Au171" => AMEdata(7754.1069,0.1211,true,11930,202,false), [79,92] => AMEdata(7754.1069,0.1211,true,11930,202,false), +"Hg171" => AMEdata(7686,2,false,10148,430,false), [80,91] => AMEdata(7686,2,false,10148,430,false), +"Gd172" => AMEdata(7972,2,false,4832,583,false), [64,108] => AMEdata(7972,2,false,4832,583,false), +"Tb172" => AMEdata(8006,3,false,3991,640,false), [65,107] => AMEdata(8006,3,false,3991,640,false), +"Dy172" => AMEdata(8049,2,false,5821,361,false), [66,106] => AMEdata(8049,2,false,5821,361,false), +"Ho172" => AMEdata(8066,1,false,5037,631,false), [67,105] => AMEdata(8066,1,false,5037,631,false), +"Er172" => AMEdata(8090.4052,0.0230,true,6836.0741,3.7847,true), [68,104] => AMEdata(8090.4052,0.0230,true,6836.0741,3.7847,true), +"Tm172" => AMEdata(8091.0367,0.0319,true,6234.6007,5.4536,true), [69,103] => AMEdata(8091.0367,0.0319,true,6234.6007,5.4536,true), +"Yb172" => AMEdata(8097.4295,0.0003,true,8019.9563,0.0167,true), [70,102] => AMEdata(8097.4295,0.0003,true,8019.9563,0.0167,true), +"Lu172" => AMEdata(8078.2334,0.0136,true,6978.9284,2.6282,true), [71,101] => AMEdata(8078.2334,0.0136,true,6978.9284,2.6282,true), +"Hf172" => AMEdata(8071.7439,0.1420,true,9042.1985,37.8230,true), [72,100] => AMEdata(8071.7439,0.1420,true,9042.1985,37.8230,true), +"Ta172" => AMEdata(8037.7056,0.1625,true,7681.0220,39.5199,true), [73,99] => AMEdata(8037.7056,0.1625,true,7681.0220,39.5199,true), +"W172" => AMEdata(8020.1757,0.1625,true,10082.4138,39.5199,true), [74,98] => AMEdata(8020.1757,0.1625,true,10082.4138,39.5199,true), +"Re172" => AMEdata(7971.8460,0.2068,true,8387.8718,45.2323,true), [75,97] => AMEdata(7971.8460,0.2068,true,8387.8718,45.2323,true), +"Os172" => AMEdata(7942.1626,0.0742,true,11017.7208,22.2681,true), [76,96] => AMEdata(7942.1626,0.0742,true,11017.7208,22.2681,true), +"Ir172" => AMEdata(7880.2637,0.1884,true,9038.6614,50.2948,true), [77,95] => AMEdata(7880.2637,0.1884,true,9038.6614,50.2948,true), +"Pt172" => AMEdata(7839.2460,0.0603,true,11711.4192,81.6129,true), [78,94] => AMEdata(7839.2460,0.0603,true,11711.4192,81.6129,true), +"Au172" => AMEdata(7766.1587,0.3265,true,9827.0255,59.8558,true), [79,93] => AMEdata(7766.1587,0.3265,true,9827.0255,59.8558,true), +"Hg172" => AMEdata(7713.6064,0.8725,true,12472,341,false), [80,92] => AMEdata(7713.6064,0.8725,true,12472,341,false), +"Tb173" => AMEdata(7988,3,false,4891,707,false), [65,108] => AMEdata(7988,3,false,4891,707,false), +"Dy173" => AMEdata(8026,2,false,4052,500,false), [66,107] => AMEdata(8026,2,false,4052,500,false), +"Ho173" => AMEdata(8054,2,false,5938,357,false), [67,106] => AMEdata(8054,2,false,5938,357,false), +"Er173" => AMEdata(8074,1,false,5243,196,false), [68,105] => AMEdata(8074,1,false,5243,196,false), +"Tm173" => AMEdata(8084.4633,0.0254,true,6953.8314,7.0289,true), [69,104] => AMEdata(8084.4633,0.0254,true,6953.8314,7.0289,true), +"Yb173" => AMEdata(8087.4276,0.0003,true,6367.0959,0.0152,true), [70,103] => AMEdata(8087.4276,0.0003,true,6367.0959,0.0152,true), +"Lu173" => AMEdata(8079.0312,0.0091,true,8216.2563,2.2361,true), [71,102] => AMEdata(8079.0312,0.0091,true,8216.2563,2.2361,true), +"Hf173" => AMEdata(8066.0164,0.1615,true,7080.8762,37.1167,true), [72,101] => AMEdata(8066.0164,0.1615,true,7080.8762,37.1167,true), +"Ta173" => AMEdata(8044.0650,0.1615,true,9137.8788,39.5199,true), [73,100] => AMEdata(8044.0650,0.1615,true,9137.8788,39.5199,true), +"W173" => AMEdata(8018.3337,0.1615,true,7701.5149,39.5199,true), [74,99] => AMEdata(8018.3337,0.1615,true,7701.5149,39.5199,true), +"Re173" => AMEdata(7983.9068,0.1615,true,10058.3492,45.2323,true), [75,98] => AMEdata(7983.9068,0.1615,true,10058.3492,45.2323,true), +"Os173" => AMEdata(7944.0341,0.0865,true,8265.9275,19.6626,true), [76,97] => AMEdata(7944.0341,0.0865,true,8265.9275,19.6626,true), +"Ir173" => AMEdata(7898.0680,0.0609,true,10960.4004,34.0740,true), [77,96] => AMEdata(7898.0680,0.0609,true,10960.4004,34.0740,true), +"Pt173" => AMEdata(7845.3856,0.3667,true,8901.4066,64.2690,true), [78,95] => AMEdata(7845.3856,0.3667,true,8901.4066,64.2690,true), +"Au173" => AMEdata(7788.2348,0.1317,true,11585.3243,60.6032,true), [79,94] => AMEdata(7788.2348,0.1317,true,11585.3243,60.6032,true), +"Hg173" => AMEdata(7725,1,false,9671,250,false), [80,93] => AMEdata(7725,1,false,9671,250,false), +"Tb174" => AMEdata(7963,3,false,3531,707,false), [65,109] => AMEdata(7963,3,false,3531,707,false), +"Dy174" => AMEdata(8011,3,false,5461,640,false), [66,108] => AMEdata(8011,3,false,5461,640,false), +"Ho174" => AMEdata(8034,2,false,4590,423,false), [67,107] => AMEdata(8034,2,false,4590,423,false), +"Er174" => AMEdata(8064,2,false,6367,357,false), [68,106] => AMEdata(8064,2,false,6367,357,false), +"Tm174" => AMEdata(8070.6432,0.2570,true,5679.7715,44.9373,true), [69,105] => AMEdata(8070.6432,0.2570,true,5679.7715,44.9373,true), +"Yb174" => AMEdata(8083.8481,0.0003,true,7464.6045,0.0126,true), [70,104] => AMEdata(8083.8481,0.0003,true,7464.6045,0.0126,true), +"Lu174" => AMEdata(8071.4540,0.0090,true,6760.5959,1.4143,true), [71,103] => AMEdata(8071.4540,0.0090,true,6760.5959,1.4143,true), +"Hf174" => AMEdata(8068.5341,0.0130,true,8504.1115,28.0360,true), [72,102] => AMEdata(8068.5341,0.0130,true,8504.1115,28.0360,true), +"Ta174" => AMEdata(8040.4528,0.1606,true,7415.5462,39.5199,true), [73,101] => AMEdata(8040.4528,0.1606,true,7415.5462,39.5199,true), +"W174" => AMEdata(8027.2572,0.1606,true,9571.0236,39.5199,true), [74,100] => AMEdata(8027.2572,0.1606,true,9571.0236,39.5199,true), +"Re174" => AMEdata(7985.0944,0.1606,true,8190.5493,39.5199,true), [75,99] => AMEdata(7985.0944,0.1606,true,8190.5493,39.5199,true), +"Os174" => AMEdata(7959.4618,0.0589,true,10628.4512,18.1318,true), [76,98] => AMEdata(7959.4618,0.0589,true,10628.4512,18.1318,true), +"Ir174" => AMEdata(7902.0377,0.0645,true,8588.7991,15.3963,true), [77,97] => AMEdata(7902.0377,0.0645,true,8588.7991,15.3963,true), +"Pt174" => AMEdata(7866.1143,0.0594,true,11452.1672,64.2677,true), [78,96] => AMEdata(7866.1143,0.0594,true,11452.1672,64.2677,true), +"Au174" => AMEdata(7797,1,false,9298,104,false), [79,95] => AMEdata(7797,1,false,9298,104,false), +"Hg174" => AMEdata(7749.7851,0.1104,true,12051,201,false), [80,94] => AMEdata(7749.7851,0.1104,true,12051,201,false), +"Dy175" => AMEdata(7986,3,false,3671,707,false), [66,109] => AMEdata(7986,3,false,3671,707,false), +"Ho175" => AMEdata(8019,2,false,5501,500,false), [67,108] => AMEdata(8019,2,false,5501,500,false), +"Er175" => AMEdata(8045,2,false,4774,499,false), [68,107] => AMEdata(8045,2,false,4774,499,false), +"Tm175" => AMEdata(8061.7673,0.2857,true,6517.3539,67.0821,true), [69,106] => AMEdata(8061.7673,0.2857,true,6517.3539,67.0821,true), +"Yb175" => AMEdata(8070.9253,0.0005,true,5822.3539,0.0700,true), [70,105] => AMEdata(8070.9253,0.0005,true,5822.3539,0.0700,true), +"Lu175" => AMEdata(8069.1412,0.0069,true,7666.7045,1.0001,true), [71,104] => AMEdata(8069.1412,0.0069,true,7666.7045,1.0001,true), +"Hf175" => AMEdata(8060.7625,0.0130,true,6708.4980,0.3832,true), [72,103] => AMEdata(8060.7625,0.0130,true,6708.4980,0.3832,true), +"Ta175" => AMEdata(8044.4456,0.1597,true,8739.1993,39.5199,true), [73,102] => AMEdata(8044.4456,0.1597,true,8739.1993,39.5199,true), +"W175" => AMEdata(8024.1130,0.1597,true,7477.0248,39.5199,true), [74,101] => AMEdata(8024.1130,0.1597,true,7477.0248,39.5199,true), +"Re175" => AMEdata(7994.8168,0.1597,true,9686.5288,39.5199,true), [75,100] => AMEdata(7994.8168,0.1597,true,9686.5288,39.5199,true), +"Os175" => AMEdata(7960.7294,0.0673,true,8181.2952,15.6047,true), [76,99] => AMEdata(7960.7294,0.0673,true,8181.2952,15.6047,true), +"Ir175" => AMEdata(7917.9112,0.0708,true,10679.8921,16.7121,true), [77,98] => AMEdata(7917.9112,0.0708,true,10679.8921,16.7121,true), +"Pt175" => AMEdata(7869.5216,0.1064,true,8462.3949,21.2920,true), [78,97] => AMEdata(7869.5216,0.1064,true,8462.3949,21.2920,true), +"Au175" => AMEdata(7817.5939,0.2204,true,11417,109,false), [79,96] => AMEdata(7817.5939,0.2204,true,11417,109,false), +"Hg175" => AMEdata(7759.2134,0.4633,true,9399.7437,83.3293,true), [80,95] => AMEdata(7759.2134,0.4633,true,9399.7437,83.3293,true), +"Dy176" => AMEdata(7969,3,false,4952,707,false), [66,110] => AMEdata(7969,3,false,4952,707,false), +"Ho176" => AMEdata(7997,3,false,4162,640,false), [67,109] => AMEdata(7997,3,false,4162,640,false), +"Er176" => AMEdata(8034,2,false,6050,566,false), [68,108] => AMEdata(8034,2,false,6050,566,false), +"Tm176" => AMEdata(8045.1214,0.5682,true,5132.0841,111.8034,true), [69,107] => AMEdata(8045.1214,0.5682,true,5132.0841,111.8034,true), +"Yb176" => AMEdata(8064.0853,0.0003,true,6867.0841,0.0717,true), [70,106] => AMEdata(8064.0853,0.0003,true,6867.0841,0.0717,true), +"Lu176" => AMEdata(8059.0209,0.0069,true,6287.9727,0.1498,true), [71,105] => AMEdata(8059.0209,0.0069,true,6287.9727,0.1498,true), +"Hf176" => AMEdata(8061.3604,0.0084,true,8165.9828,1.7801,true), [72,104] => AMEdata(8061.3604,0.0084,true,8165.9828,1.7801,true), +"Ta176" => AMEdata(8038.6706,0.1747,true,7028.0447,41.5430,true), [73,103] => AMEdata(8038.6706,0.1747,true,7028.0447,41.5430,true), +"W176" => AMEdata(8030.1131,0.1588,true,9080.1262,39.5199,true), [74,102] => AMEdata(8030.1131,0.1588,true,9080.1262,39.5199,true), +"Re176" => AMEdata(7993.9707,0.1588,true,7845.8965,39.5199,true), [75,101] => AMEdata(7993.9707,0.1588,true,7845.8965,39.5199,true), +"Os176" => AMEdata(7972.8681,0.0622,true,10097.1420,16.0700,true), [76,100] => AMEdata(7972.8681,0.0622,true,10097.1420,16.0700,true), +"Ir176" => AMEdata(7921.5522,0.0459,true,8558.7298,14.7900,true), [77,99] => AMEdata(7921.5522,0.0459,true,8558.7298,14.7900,true), +"Pt176" => AMEdata(7888.9934,0.0722,true,11296.5522,22.5392,true), [78,98] => AMEdata(7888.9934,0.0722,true,11296.5522,22.5392,true), +"Au176" => AMEdata(7825.3837,0.1885,true,9188.5985,50.8756,true), [79,97] => AMEdata(7825.3837,0.1885,true,9188.5985,50.8756,true), +"Hg176" => AMEdata(7782.6640,0.0632,true,11886.5139,81.8433,true), [80,96] => AMEdata(7782.6640,0.0632,true,11886.5139,81.8433,true), +"Tl176" => AMEdata(7707.9383,0.4719,true,NaN ,NaN ,true), [81,95] => AMEdata(7707.9383,0.4719,true,NaN ,NaN ,true), +"Ho177" => AMEdata(7980,3,false,4961,707,false), [67,110] => AMEdata(7980,3,false,4961,707,false), +"Er177" => AMEdata(8013,3,false,4299,643,false), [68,109] => AMEdata(8013,3,false,4299,643,false), +"Tm177" => AMEdata(8035,1,false,6270,224,false), [69,108] => AMEdata(8035,1,false,6270,224,false), +"Yb177" => AMEdata(8049.9741,0.0013,true,5566.4000,0.2200,true), [70,107] => AMEdata(8049.9741,0.0013,true,5566.4000,0.2200,true), +"Lu177" => AMEdata(8053.4495,0.0069,true,7072.8878,0.1559,true), [71,106] => AMEdata(8053.4495,0.0069,true,7072.8878,0.1559,true), +"Hf177" => AMEdata(8051.8365,0.0080,true,6375.6356,1.0181,true), [72,105] => AMEdata(8051.8365,0.0080,true,6375.6356,1.0181,true), +"Ta177" => AMEdata(8040.8289,0.0187,true,8420.6840,30.9175,true), [73,104] => AMEdata(8040.8289,0.0187,true,8420.6840,30.9175,true), +"W177" => AMEdata(8025.0359,0.1579,true,7131.4405,39.5199,true), [74,103] => AMEdata(8025.0359,0.1579,true,7131.4405,39.5199,true), +"Re177" => AMEdata(8001.2229,0.1579,true,9277.6029,39.5199,true), [75,102] => AMEdata(8001.2229,0.1579,true,9277.6029,39.5199,true), +"Os177" => AMEdata(7972.4371,0.0826,true,7896.5816,18.2530,true), [76,101] => AMEdata(7972.4371,0.0826,true,7896.5816,18.2530,true), +"Ir177" => AMEdata(7934.6328,0.1116,true,10236.8200,21.3501,true), [77,100] => AMEdata(7934.6328,0.1116,true,10236.8200,21.3501,true), +"Pt177" => AMEdata(7892.4896,0.0847,true,8507.8361,19.6499,true), [78,99] => AMEdata(7892.4896,0.0847,true,8507.8361,19.6499,true), +"Au177" => AMEdata(7843.8623,0.0563,true,11096.0874,34.6493,true), [79,98] => AMEdata(7843.8623,0.0563,true,11096.0874,34.6493,true), +"Hg177" => AMEdata(7789.8947,0.4787,true,9062.5022,85.4432,true), [80,97] => AMEdata(7789.8947,0.4787,true,9062.5022,85.4432,true), +"Tl177" => AMEdata(7732.1655,0.1222,true,11996.1492,85.8281,true), [81,96] => AMEdata(7732.1655,0.1222,true,11996.1492,85.8281,true), +"Ho178" => AMEdata(7957,3,false,3922,707,false), [67,111] => AMEdata(7957,3,false,3922,707,false), +"Er178" => AMEdata(7999,3,false,5473,780,false), [68,110] => AMEdata(7999,3,false,5473,780,false), +"Tm178" => AMEdata(8017,2,false,4742,361,false), [69,109] => AMEdata(8017,2,false,4742,361,false), +"Yb178" => AMEdata(8042.7386,0.0370,true,6762.0528,6.5913,true), [70,108] => AMEdata(8042.7386,0.0370,true,6762.0528,6.5913,true), +"Lu178" => AMEdata(8042.0554,0.0127,true,6025.2959,1.8931,true), [71,107] => AMEdata(8042.0554,0.0127,true,6025.2959,1.8931,true), +"Hf178" => AMEdata(8049.4438,0.0080,true,7625.9385,0.1767,true), [72,106] => AMEdata(8049.4438,0.0080,true,7625.9385,0.1767,true), +"Ta178" => AMEdata(8035,0,false,6955,52,false), [73,105] => AMEdata(8035,0,false,6955,52,false), +"W178" => AMEdata(8029.2584,0.0854,true,8776.6529,31.8106,true), [74,104] => AMEdata(8029.2584,0.0854,true,8776.6529,31.8106,true), +"Re178" => AMEdata(7998.1576,0.1570,true,7455.6005,39.5199,true), [75,103] => AMEdata(7998.1576,0.1570,true,7455.6005,39.5199,true), +"Os178" => AMEdata(7981.9128,0.0766,true,9659.1133,19.9789,true), [76,102] => AMEdata(7981.9128,0.0766,true,9659.1133,19.9789,true), +"Ir178" => AMEdata(7936.5630,0.1057,true,8278.2073,27.2887,true), [77,101] => AMEdata(7936.5630,0.1057,true,8278.2073,27.2887,true), +"Pt178" => AMEdata(7908.2530,0.0569,true,10698.3671,18.0874,true), [78,100] => AMEdata(7908.2530,0.0569,true,10698.3671,18.0874,true), +"Au178" => AMEdata(7849.3946,0.0576,true,8828.6107,14.2948,true), [79,99] => AMEdata(7849.3946,0.0576,true,8828.6107,14.2948,true), +"Hg178" => AMEdata(7811.3607,0.0604,true,11610.8410,85.4016,true), [80,98] => AMEdata(7811.3607,0.0604,true,11610.8410,85.4016,true), +"Tl178" => AMEdata(7741,1,false,9344,104,false), [81,97] => AMEdata(7741,1,false,9344,104,false), +"Pb178" => AMEdata(7690.8359,0.1302,true,NaN ,NaN ,true), [82,96] => AMEdata(7690.8359,0.1302,true,NaN ,NaN ,true), +"Er179" => AMEdata(7976,3,false,3891,778,false), [68,111] => AMEdata(7976,3,false,3891,778,false), +"Tm179" => AMEdata(8004,2,false,5731,500,false), [69,110] => AMEdata(8004,2,false,5731,500,false), +"Yb179" => AMEdata(8026,1,false,5034,200,false), [70,109] => AMEdata(8026,1,false,5034,200,false), +"Lu179" => AMEdata(8035.0744,0.0288,true,6792.4505,5.3481,true), [71,108] => AMEdata(8035.0744,0.0288,true,6792.4505,5.3481,true), +"Hf179" => AMEdata(8038.5474,0.0079,true,6098.9886,0.0768,true), [72,107] => AMEdata(8038.5474,0.0079,true,6098.9886,0.0768,true), +"Ta179" => AMEdata(8033.5869,0.0082,true,7830,52,false), [73,106] => AMEdata(8033.5869,0.0082,true,7830,52,false), +"W179" => AMEdata(8023.2821,0.0814,true,6959.4991,20.9681,true), [74,105] => AMEdata(8023.2821,0.0814,true,6959.4991,20.9681,true), +"Re179" => AMEdata(8003.7666,0.1376,true,9002.1726,37.2557,true), [75,104] => AMEdata(8003.7666,0.1376,true,9002.1726,37.2557,true), +"Os179" => AMEdata(7979.4844,0.0866,true,7547.2123,20.6409,true), [76,103] => AMEdata(7979.4844,0.0866,true,7547.2123,20.6409,true), +"Ir179" => AMEdata(7947.5248,0.0546,true,9898.7236,21.2058,true), [77,102] => AMEdata(7947.5248,0.0546,true,9898.7236,21.2058,true), +"Pt179" => AMEdata(7910.6759,0.0446,true,8341.9598,12.8834,true), [78,101] => AMEdata(7910.6759,0.0446,true,8341.9598,12.8834,true), +"Au179" => AMEdata(7865.6374,0.0653,true,10756.8609,15.5491,true), [79,100] => AMEdata(7865.6374,0.0653,true,10756.8609,15.5491,true), +"Hg179" => AMEdata(7816.2631,0.1571,true,8688.8960,30.1081,true), [80,99] => AMEdata(7816.2631,0.1571,true,8688.8960,30.1081,true), +"Tl179" => AMEdata(7763.4942,0.2159,true,11728,109,false), [81,98] => AMEdata(7763.4942,0.2159,true,11728,109,false), +"Pb179" => AMEdata(7701.4630,0.4538,true,9593.0809,84.4733,true), [82,97] => AMEdata(7701.4630,0.4538,true,9593.0809,84.4733,true), +"Er180" => AMEdata(7960,3,false,5172,707,false), [68,112] => AMEdata(7960,3,false,5172,707,false), +"Tm180" => AMEdata(7983,2,false,4341,565,false), [69,111] => AMEdata(7983,2,false,4341,565,false), +"Yb180" => AMEdata(8016,2,false,6152,361,false), [70,110] => AMEdata(8016,2,false,6152,361,false), +"Lu180" => AMEdata(8022.0394,0.3929,true,5688.7810,70.8918,true), [71,109] => AMEdata(8022.0394,0.3929,true,5688.7810,70.8918,true), +"Hf180" => AMEdata(8034.9319,0.0079,true,7387.7579,0.1510,true), [72,108] => AMEdata(8034.9319,0.0079,true,7387.7579,0.1510,true), +"Ta180" => AMEdata(8025.8864,0.0115,true,6647.4927,2.3685,true), [73,107] => AMEdata(8025.8864,0.0115,true,6647.4927,2.3685,true), +"W180" => AMEdata(8025.4434,0.0080,true,8412.3142,14.5110,true), [74,106] => AMEdata(8025.4434,0.0080,true,8412.3142,14.5110,true), +"Re180" => AMEdata(7999.9922,0.1188,true,7324.3695,32.6296,true), [75,105] => AMEdata(7999.9922,0.1188,true,7324.3695,32.6296,true), +"Os180" => AMEdata(7987.4171,0.0873,true,9407.3783,22.0808,true), [76,104] => AMEdata(7987.4171,0.0873,true,9407.3783,22.0808,true), +"Ir180" => AMEdata(7947.6337,0.1206,true,7967.1286,23.8040,true), [77,103] => AMEdata(7947.6337,0.1206,true,7967.1286,23.8040,true), +"Pt180" => AMEdata(7923.5781,0.0558,true,10233.0660,12.8184,true), [78,102] => AMEdata(7923.5781,0.0558,true,10233.0660,12.8184,true), +"Au180" => AMEdata(7870.3194,0.0264,true,8708.3926,12.6266,true), [79,101] => AMEdata(7870.3194,0.0264,true,8708.3926,12.6266,true), +"Hg180" => AMEdata(7836.1111,0.0702,true,11388.9076,30.8233,true), [80,100] => AMEdata(7836.1111,0.0702,true,11388.9076,30.8233,true), +"Tl180" => AMEdata(7771.4310,0.3884,true,9192.1244,79.8899,true), [81,99] => AMEdata(7771.4310,0.3884,true,9192.1244,79.8899,true), +"Pb180" => AMEdata(7725.6993,0.0689,true,12063.9949,82.1697,true), [82,98] => AMEdata(7725.6993,0.0689,true,12063.9949,82.1697,true), +"Tm181" => AMEdata(7969,3,false,5341,640,false), [69,112] => AMEdata(7969,3,false,5341,640,false), +"Yb181" => AMEdata(7996,2,false,4439,423,false), [70,111] => AMEdata(7996,2,false,4439,423,false), +"Lu181" => AMEdata(8011.9301,0.6948,true,6192.2565,144.2758,true), [71,110] => AMEdata(8011.9301,0.6948,true,6192.2565,144.2758,true), +"Hf181" => AMEdata(8022.0030,0.0079,true,5694.8000,0.0700,true), [72,109] => AMEdata(8022.0030,0.0079,true,5694.8000,0.0700,true), +"Ta181" => AMEdata(8023.4050,0.0087,true,7576.7514,1.3379,true), [73,108] => AMEdata(8023.4050,0.0087,true,7576.7514,1.3379,true), +"W181" => AMEdata(8017.9494,0.0080,true,6669.0200,0.1600,true), [74,107] => AMEdata(8017.9494,0.0080,true,6669.0200,0.1600,true), +"Re181" => AMEdata(8004.1434,0.0693,true,8751.3662,24.8010,true), [75,106] => AMEdata(8004.1434,0.0693,true,8751.3662,24.8010,true), +"Os181" => AMEdata(7983.4263,0.1400,true,7265.0883,29.8198,true), [76,105] => AMEdata(7983.4263,0.1400,true,7265.0883,29.8198,true), +"Ir181" => AMEdata(7956.5242,0.0290,true,9556.8234,22.3311,true), [77,104] => AMEdata(7956.5242,0.0290,true,9556.8234,22.3311,true), +"Pt181" => AMEdata(7924.1271,0.0756,true,8022.9401,16.9751,true), [78,103] => AMEdata(7924.1271,0.0756,true,8022.9401,16.9751,true), +"Au181" => AMEdata(7883.8359,0.1104,true,10316.8116,20.5350,true), [79,102] => AMEdata(7883.8359,0.1104,true,10316.8116,20.5350,true), +"Hg181" => AMEdata(7839.6792,0.0850,true,8481.9320,19.9092,true), [80,101] => AMEdata(7839.6792,0.0850,true,8481.9320,19.9092,true), +"Tl181" => AMEdata(7791.9183,0.0503,true,11479.6290,70.5067,true), [81,100] => AMEdata(7791.9183,0.0503,true,11479.6290,70.5067,true), +"Pb181" => AMEdata(7734.0704,0.4698,true,9240.8804,85.9305,true), [82,99] => AMEdata(7734.0704,0.4698,true,9240.8804,85.9305,true), +"Tm182" => AMEdata(7948,3,false,4122,707,false), [69,113] => AMEdata(7948,3,false,4122,707,false), +"Yb182" => AMEdata(7984,2,false,5883,499,false), [70,112] => AMEdata(7984,2,false,5883,499,false), +"Lu182" => AMEdata(7996,1,false,5044,236,false), [71,111] => AMEdata(7996,1,false,5044,236,false), +"Hf182" => AMEdata(8014.8381,0.0339,true,6717.9963,6.0004,true), [72,110] => AMEdata(8014.8381,0.0339,true,6717.9963,6.0004,true), +"Ta182" => AMEdata(8012.6332,0.0087,true,6062.9387,0.1052,true), [73,109] => AMEdata(8012.6332,0.0087,true,6062.9387,0.1052,true), +"W182" => AMEdata(8018.3096,0.0041,true,8083.5172,1.5934,true), [74,108] => AMEdata(8018.3096,0.0041,true,8083.5172,1.5934,true), +"Re182" => AMEdata(7998.6264,0.5603,true,7000.0503,102.7485,true), [75,107] => AMEdata(7998.6264,0.5603,true,7000.0503,102.7485,true), +"Os182" => AMEdata(7989.7287,0.1195,true,9130.4592,33.3901,true), [76,106] => AMEdata(7989.7287,0.1195,true,9130.4592,33.3901,true), +"Ir182" => AMEdata(7954.8948,0.1152,true,7659.9654,21.6133,true), [77,105] => AMEdata(7954.8948,0.1152,true,7659.9654,21.6133,true), +"Pt182" => AMEdata(7934.7541,0.0719,true,9858.2413,18.9377,true), [78,104] => AMEdata(7934.7541,0.0719,true,9858.2413,18.9377,true), +"Au182" => AMEdata(7887.2442,0.1031,true,8504.1540,27.4066,true), [79,103] => AMEdata(7887.2442,0.1031,true,8504.1540,27.4066,true), +"Hg182" => AMEdata(7856.9726,0.0538,true,10987.0761,18.2285,true), [80,102] => AMEdata(7856.9726,0.0538,true,10987.0761,18.2285,true), +"Tl182" => AMEdata(7796.3571,0.0658,true,8599.7820,15.0426,true), [81,101] => AMEdata(7796.3571,0.0658,true,8599.7820,15.0426,true), +"Pb182" => AMEdata(7756.3296,0.0664,true,11785.2436,85.8910,true), [82,100] => AMEdata(7756.3296,0.0664,true,11785.2436,85.8910,true), +"Yb183" => AMEdata(7963,2,false,4171,565,false), [70,113] => AMEdata(7963,2,false,4171,565,false), +"Lu183" => AMEdata(7984.8125,0.4378,true,6017,216,false), [71,112] => AMEdata(7984.8125,0.4378,true,6017,216,false), +"Hf183" => AMEdata(8000.0315,0.1642,true,5305.2286,30.6556,true), [72,111] => AMEdata(8000.0315,0.1642,true,5305.2286,30.6556,true), +"Ta183" => AMEdata(8006.7400,0.0087,true,6934.1800,0.2000,true), [73,110] => AMEdata(8006.7400,0.0087,true,6934.1800,0.2000,true), +"W183" => AMEdata(8008.3234,0.0041,true,6190.8368,0.0400,true), [74,109] => AMEdata(8008.3234,0.0041,true,6190.8368,0.0400,true), +"Re183" => AMEdata(8001.0101,0.0439,true,8434.8368,102.2937,true), [75,108] => AMEdata(8001.0101,0.0439,true,8434.8368,102.2937,true), +"Os183" => AMEdata(7985.0087,0.2720,true,7125.9689,54.3118,true), [76,107] => AMEdata(7985.0087,0.2720,true,7125.9689,54.3118,true), +"Ir183" => AMEdata(7961.8176,0.1348,true,9221.7740,32.3779,true), [77,106] => AMEdata(7961.8176,0.1348,true,9221.7740,32.3779,true), +"Pt183" => AMEdata(7933.3406,0.0777,true,7676.0944,19.3215,true), [78,105] => AMEdata(7933.3406,0.0777,true,7676.0944,19.3215,true), +"Au183" => AMEdata(7898.5644,0.0515,true,9958.8299,20.9972,true), [79,104] => AMEdata(7898.5644,0.0515,true,9958.8299,20.9972,true), +"Hg183" => AMEdata(7859.3885,0.0387,true,8299.0882,12.0696,true), [80,103] => AMEdata(7859.3885,0.0387,true,8299.0882,12.0696,true), +"Tl183" => AMEdata(7815.6741,0.0510,true,11331.3663,15.1824,true), [81,102] => AMEdata(7815.6741,0.0510,true,11331.3663,15.1824,true), +"Pb183" => AMEdata(7762.1790,0.1584,true,8826.7695,31.3983,true), [82,101] => AMEdata(7762.1790,0.1584,true,8826.7695,31.3983,true), +"Yb184" => AMEdata(7951,3,false,5672,642,false), [70,114] => AMEdata(7951,3,false,5672,642,false), +"Lu184" => AMEdata(7967,1,false,4656,216,false), [71,113] => AMEdata(7967,1,false,4656,216,false), +"Hf184" => AMEdata(7990.7228,0.2158,true,6287.2242,49.7833,true), [72,112] => AMEdata(7990.7228,0.2158,true,6287.2242,49.7833,true), +"Ta184" => AMEdata(7993.7535,0.1414,true,5617.2242,26.0457,true), [73,111] => AMEdata(7993.7535,0.1414,true,5617.2242,26.0457,true), +"W184" => AMEdata(8005.0777,0.0040,true,7411.1081,0.1293,true), [74,110] => AMEdata(8005.0777,0.0040,true,7411.1081,0.1293,true), +"Re184" => AMEdata(7992.7517,0.0232,true,6481.4748,9.0351,true), [75,109] => AMEdata(7992.7517,0.0232,true,6481.4748,9.0351,true), +"Os184" => AMEdata(7988.6778,0.0045,true,8660.1235,49.7754,true), [76,108] => AMEdata(7988.6778,0.0045,true,8660.1235,49.7754,true), +"Ir184" => AMEdata(7959.1992,0.1519,true,7480.0349,37.2775,true), [77,107] => AMEdata(7959.1992,0.1519,true,7480.0349,37.2775,true), +"Pt184" => AMEdata(7942.5649,0.0801,true,9630.6078,20.4795,true), [78,106] => AMEdata(7942.5649,0.0801,true,9630.6078,20.4795,true), +"Au184" => AMEdata(7900.1947,0.1211,true,8198.5445,24.1860,true), [79,105] => AMEdata(7900.1947,0.1211,true,8198.5445,24.1860,true), +"Hg184" => AMEdata(7874.3454,0.0518,true,10611.4498,11.8630,true), [80,104] => AMEdata(7874.3454,0.0518,true,10611.4498,11.8630,true), +"Tl184" => AMEdata(7818.6727,0.0544,true,8367.4118,13.6860,true), [81,103] => AMEdata(7818.6727,0.0544,true,8367.4118,13.6860,true), +"Pb184" => AMEdata(7782.7264,0.0696,true,11542.8964,31.6715,true), [82,102] => AMEdata(7782.7264,0.0696,true,11542.8964,31.6715,true), +"Bi184" => AMEdata(7712,1,false,NaN ,NaN ,true), [83,101] => AMEdata(7712,1,false,NaN ,NaN ,true), +"Yb185" => AMEdata(7929,3,false,3951,709,false), [70,115] => AMEdata(7929,3,false,3951,709,false), +"Lu185" => AMEdata(7955,2,false,5731,361,false), [71,114] => AMEdata(7955,2,false,5731,361,false), +"Hf185" => AMEdata(7973.9711,0.3474,true,4891.6698,75.5485,true), [72,113] => AMEdata(7973.9711,0.3474,true,4891.6698,75.5485,true), +"Ta185" => AMEdata(7986.3615,0.0765,true,6626.2364,29.5973,true), [73,112] => AMEdata(7986.3615,0.0765,true,6626.2364,29.5973,true), +"W185" => AMEdata(7992.9083,0.0040,true,5753.7364,0.0500,true), [74,111] => AMEdata(7992.9083,0.0040,true,5753.7364,0.0500,true), +"Re185" => AMEdata(7991.0101,0.0044,true,7670.5462,4.0918,true), [75,110] => AMEdata(7991.0101,0.0044,true,7670.5462,4.0918,true), +"Os185" => AMEdata(7981.3047,0.0045,true,6624.6609,0.2732,true), [76,109] => AMEdata(7981.3047,0.0045,true,6624.6609,0.2732,true), +"Ir185" => AMEdata(7963.7226,0.1511,true,8796.0205,39.5199,true), [77,108] => AMEdata(7963.7226,0.1511,true,8796.0205,39.5199,true), +"Pt185" => AMEdata(7939.7779,0.1396,true,7426.9756,29.7435,true), [78,107] => AMEdata(7939.7779,0.1396,true,7426.9756,29.7435,true), +"Au185" => AMEdata(7909.4410,0.0141,true,9610.7538,22.4269,true), [79,106] => AMEdata(7909.4410,0.0141,true,9610.7538,22.4269,true), +"Hg185" => AMEdata(7874.5391,0.0737,true,7910.1818,16.6323,true), [80,105] => AMEdata(7874.5391,0.0737,true,7910.1818,16.6323,true), +"Tl185" => AMEdata(7835.5756,0.1118,true,10945.7077,22.9704,true), [81,104] => AMEdata(7835.5756,0.1118,true,10945.7077,22.9704,true), +"Pb185" => AMEdata(7786.9330,0.0874,true,8560.9432,20.6247,true), [82,103] => AMEdata(7786.9330,0.0874,true,8560.9432,20.6247,true), +"Bi185" => AMEdata(7732,0,false,11562,147,false), [83,102] => AMEdata(7732,0,false,11562,147,false), +"Lu186" => AMEdata(7936,2,false,4431,500,false), [71,115] => AMEdata(7936,2,false,4431,500,false), +"Hf186" => AMEdata(7964.3032,0.2754,true,6175.7276,82.1935,true), [72,114] => AMEdata(7964.3032,0.2754,true,6175.7276,82.1935,true), +"Ta186" => AMEdata(7971.8357,0.3226,true,5284.5492,61.6550,true), [73,113] => AMEdata(7971.8357,0.3226,true,5284.5492,61.6550,true), +"W186" => AMEdata(7988.6026,0.0065,true,7192.0492,1.1575,true), [74,112] => AMEdata(7988.6026,0.0065,true,7192.0492,1.1575,true), +"Re186" => AMEdata(7981.2713,0.0044,true,6179.5909,0.0500,true), [75,111] => AMEdata(7981.2713,0.0044,true,6179.5909,0.0500,true), +"Os186" => AMEdata(7982.8324,0.0041,true,8265.4416,0.8785,true), [76,110] => AMEdata(7982.8324,0.0041,true,8265.4416,0.8785,true), +"Ir186" => AMEdata(7958.0473,0.0888,true,6908.1108,32.4655,true), [77,109] => AMEdata(7958.0473,0.0888,true,6908.1108,32.4655,true), +"Pt186" => AMEdata(7946.8094,0.1169,true,9247.6215,33.7663,true), [78,108] => AMEdata(7946.8094,0.1169,true,9247.6215,33.7663,true), +"Au186" => AMEdata(7909.5409,0.1127,true,7928.0243,21.1288,true), [79,107] => AMEdata(7909.5409,0.1127,true,7928.0243,21.1288,true), +"Hg186" => AMEdata(7888.2605,0.0626,true,10426.7261,17.9289,true), [80,106] => AMEdata(7888.2605,0.0626,true,10426.7261,17.9289,true), +"Tl186" => AMEdata(7837.5161,0.1116,true,8196.5133,29.2915,true), [81,105] => AMEdata(7837.5161,0.1116,true,8196.5133,29.2915,true), +"Pb186" => AMEdata(7805.3420,0.0592,true,11211.0039,19.5580,true), [82,104] => AMEdata(7805.3420,0.0592,true,11211.0039,19.5580,true), +"Bi186" => AMEdata(7739.1175,0.0911,true,8981,83,false), [83,103] => AMEdata(7739.1175,0.0911,true,8981,83,false), +"Po186" => AMEdata(7695.9488,0.0983,true,NaN ,NaN ,true), [84,102] => AMEdata(7695.9488,0.0983,true,NaN ,NaN ,true), +"Lu187" => AMEdata(7923,2,false,5521,565,false), [71,116] => AMEdata(7923,2,false,5521,565,false), +"Hf187" => AMEdata(7947,1,false,4647,207,false), [72,115] => AMEdata(7947,1,false,4647,207,false), +"Ta187" => AMEdata(7963.2123,0.2989,true,6359.2658,82.0069,true), [73,114] => AMEdata(7963.2123,0.2989,true,6359.2658,82.0069,true), +"W187" => AMEdata(7975.1168,0.0065,true,5466.7595,0.0407,true), [74,113] => AMEdata(7975.1168,0.0065,true,5466.7595,0.0407,true), +"Re187" => AMEdata(7977.9519,0.0039,true,7360.5462,0.8620,true), [75,112] => AMEdata(7977.9519,0.0039,true,7360.5462,0.8620,true), +"Os187" => AMEdata(7973.7814,0.0039,true,6290.3015,0.5218,true), [76,111] => AMEdata(7973.7814,0.0039,true,6290.3015,0.5218,true), +"Ir187" => AMEdata(7960.6692,0.1494,true,8448.3443,32.4655,true), [77,110] => AMEdata(7960.6692,0.1494,true,8448.3443,32.4655,true), +"Pt187" => AMEdata(7941.1699,0.1287,true,6892.2322,32.4361,true), [78,109] => AMEdata(7941.1699,0.1287,true,6892.2322,32.4361,true), +"Au187" => AMEdata(7917.4323,0.1203,true,9385.2424,30.7543,true), [79,108] => AMEdata(7917.4323,0.1203,true,9385.2424,30.7543,true), +"Hg187" => AMEdata(7886.9905,0.0688,true,7650.7682,17.3393,true), [80,107] => AMEdata(7886.9905,0.0688,true,7650.7682,17.3393,true), +"Tl187" => AMEdata(7852.4650,0.0430,true,10632.9702,22.2567,true), [81,106] => AMEdata(7852.4650,0.0430,true,10632.9702,22.2567,true), +"Pb187" => AMEdata(7808.4010,0.0272,true,8377.3759,12.1202,true), [82,105] => AMEdata(7808.4010,0.0272,true,8377.3759,12.1202,true), +"Bi187" => AMEdata(7758.2083,0.0535,true,11309.0961,19.6856,true), [83,104] => AMEdata(7758.2083,0.0535,true,11309.0961,19.6856,true), +"Po187" => AMEdata(7704.7889,0.1745,true,9349.0408,37.4015,true), [84,103] => AMEdata(7704.7889,0.1745,true,9349.0408,37.4015,true), +"Lu188" => AMEdata(7903,2,false,4122,565,false), [71,117] => AMEdata(7903,2,false,4122,565,false), +"Hf188" => AMEdata(7936,2,false,5901,361,false), [72,116] => AMEdata(7936,2,false,5901,361,false), +"Ta188" => AMEdata(7948,1,false,5086,208,false), [73,115] => AMEdata(7948,1,false,5086,208,false), +"W188" => AMEdata(7969.0532,0.0164,true,6835.1547,3.2032,true), [74,114] => AMEdata(7969.0532,0.0164,true,6835.1547,3.2032,true), +"Re188" => AMEdata(7966.7481,0.0039,true,5871.6500,0.0400,true), [75,113] => AMEdata(7966.7481,0.0039,true,5871.6500,0.0400,true), +"Os188" => AMEdata(7973.8656,0.0039,true,7989.6042,0.1466,true), [76,112] => AMEdata(7973.8656,0.0039,true,7989.6042,0.1466,true), +"Ir188" => AMEdata(7954.8512,0.0501,true,6866.8969,29.4909,true), [77,111] => AMEdata(7954.8512,0.0501,true,6866.8969,29.4909,true), +"Pt188" => AMEdata(7947.9027,0.0282,true,9206.9261,24.6450,true), [78,110] => AMEdata(7947.9027,0.0282,true,9206.9261,24.6450,true), +"Au188" => AMEdata(7914.7537,0.0144,true,7413.8524,22.6606,true), [79,109] => AMEdata(7914.7537,0.0144,true,7413.8524,22.6606,true), +"Hg188" => AMEdata(7899.0340,0.0361,true,10151.1602,14.5381,true), [80,108] => AMEdata(7899.0340,0.0361,true,10151.1602,14.5381,true), +"Tl188" => AMEdata(7853.0537,0.1591,true,7963.1287,30.9680,true), [81,107] => AMEdata(7853.0537,0.1591,true,7963.1287,30.9680,true), +"Pb188" => AMEdata(7824.8211,0.0539,true,10895.3873,11.3275,true), [82,106] => AMEdata(7824.8211,0.0539,true,10895.3873,11.3275,true), +"Bi188" => AMEdata(7764.1904,0.0595,true,8882.8431,15.0024,true), [83,105] => AMEdata(7764.1904,0.0595,true,8882.8431,15.0024,true), +"Po188" => AMEdata(7724.6544,0.1062,true,11439.5036,38.2491,true), [84,104] => AMEdata(7724.6544,0.1062,true,11439.5036,38.2491,true), +"Hf189" => AMEdata(7917,2,false,4392,424,false), [72,117] => AMEdata(7917,2,false,4392,424,false), +"Ta189" => AMEdata(7938,1,false,6121,283,false), [73,116] => AMEdata(7938,1,false,6121,283,false), +"W189" => AMEdata(7954,1,false,5213,200,false), [74,115] => AMEdata(7954,1,false,5213,200,false), +"Re189" => AMEdata(7961.8105,0.0433,true,7033.5345,8.1793,true), [75,114] => AMEdata(7961.8105,0.0433,true,7033.5345,8.1793,true), +"Os189" => AMEdata(7963.0029,0.0035,true,5920.8185,0.4479,true), [76,113] => AMEdata(7963.0029,0.0035,true,5920.8185,0.4479,true), +"Ir189" => AMEdata(7956.0214,0.0665,true,8176.0148,15.6983,true), [77,112] => AMEdata(7956.0214,0.0665,true,8176.0148,15.6983,true), +"Pt189" => AMEdata(7941.4045,0.0534,true,6719.7538,11.3788,true), [78,111] => AMEdata(7941.4045,0.0534,true,6719.7538,11.3788,true), +"Au189" => AMEdata(7921.9876,0.1063,true,9281.9615,20.2621,true), [79,110] => AMEdata(7921.9876,0.1063,true,9281.9615,20.2621,true), +"Hg189" => AMEdata(7896.9192,0.1669,true,7499.3450,32.2721,true), [80,109] => AMEdata(7896.9192,0.1669,true,7499.3450,32.2721,true), +"Tl189" => AMEdata(7866.2704,0.0443,true,10351.0207,31.0525,true), [81,108] => AMEdata(7866.2704,0.0443,true,10351.0207,31.0525,true), +"Pb189" => AMEdata(7826.2999,0.0744,true,8104.3129,17.3195,true), [82,107] => AMEdata(7826.2999,0.0744,true,8104.3129,17.3195,true), +"Bi189" => AMEdata(7780.9999,0.1103,true,10941.1815,23.6588,true), [83,106] => AMEdata(7780.9999,0.1103,true,10941.1815,23.6588,true), +"Po189" => AMEdata(7731.1321,0.1167,true,8948.9360,29.7538,true), [84,105] => AMEdata(7731.1321,0.1167,true,8948.9360,29.7538,true), +"Hf190" => AMEdata(7905,2,false,5721,500,false), [72,118] => AMEdata(7905,2,false,5721,500,false), +"Ta190" => AMEdata(7922,1,false,4832,283,false), [73,117] => AMEdata(7922,1,false,4832,283,false), +"W190" => AMEdata(7947.5031,0.1863,true,6631,203,false), [74,116] => AMEdata(7947.5031,0.1863,true,6631,203,false), +"Re190" => AMEdata(7949.7759,0.0256,true,5675.2360,9.4645,true), [75,115] => AMEdata(7949.7759,0.0256,true,5675.2360,9.4645,true), +"Os190" => AMEdata(7962.1047,0.0034,true,7792.3416,0.1873,true), [76,114] => AMEdata(7962.1047,0.0034,true,7792.3416,0.1873,true), +"Ir190" => AMEdata(7947.7017,0.0072,true,6375.2802,12.5472,true), [77,113] => AMEdata(7947.7017,0.0072,true,6375.2802,12.5472,true), +"Pt190" => AMEdata(7946.4941,0.0035,true,8908.4165,10.0704,true), [78,112] => AMEdata(7946.4941,0.0035,true,8908.4165,10.0704,true), +"Au190" => AMEdata(7918.8345,0.0181,true,7322.8999,20.3748,true), [79,111] => AMEdata(7918.8345,0.0181,true,7322.8999,20.3748,true), +"Hg190" => AMEdata(7907.0174,0.0837,true,9815.5649,35.3246,true), [80,110] => AMEdata(7907.0174,0.0837,true,9815.5649,35.3246,true), +"Tl190" => AMEdata(7866.0345,0.0382,true,7821.4484,11.0726,true), [81,109] => AMEdata(7866.0345,0.0382,true,7821.4484,11.0726,true), +"Pb190" => AMEdata(7841.1294,0.0659,true,10643.9057,18.8163,true), [82,108] => AMEdata(7841.1294,0.0659,true,10643.9057,18.8163,true), +"Bi190" => AMEdata(7785.3239,0.1104,true,8602.5599,29.5741,true), [83,107] => AMEdata(7785.3239,0.1104,true,8602.5599,29.5741,true), +"Po190" => AMEdata(7749.4526,0.0693,true,11212.0306,25.6845,true), [84,106] => AMEdata(7749.4526,0.0693,true,11212.0306,25.6845,true), +"Ta191" => AMEdata(7911,2,false,5871,361,false), [73,118] => AMEdata(7911,2,false,5871,361,false), +"W191" => AMEdata(7931.4359,0.2195,true,4878.6619,54.8595,true), [74,117] => AMEdata(7931.4359,0.2195,true,4878.6619,54.8595,true), +"Re191" => AMEdata(7943.9588,0.0537,true,6838.7114,10.8390,true), [75,116] => AMEdata(7943.9588,0.0537,true,6838.7114,10.8390,true), +"Os191" => AMEdata(7950.5687,0.0035,true,5758.7319,0.1094,true), [76,115] => AMEdata(7950.5687,0.0035,true,5758.7319,0.1094,true), +"Ir191" => AMEdata(7948.1144,0.0069,true,8026.5301,0.4000,true), [77,114] => AMEdata(7948.1144,0.0069,true,8026.5301,0.4000,true), +"Pt191" => AMEdata(7938.7279,0.0216,true,6463.1505,4.0742,true), [78,113] => AMEdata(7938.7279,0.0216,true,6463.1505,4.0742,true), +"Au191" => AMEdata(7924.6819,0.0258,true,9035.6885,6.0119,true), [79,112] => AMEdata(7924.6819,0.0258,true,9035.6885,6.0119,true), +"Hg191" => AMEdata(7903.8002,0.1167,true,7292.5419,27.3481,true), [80,111] => AMEdata(7903.8002,0.1167,true,7292.5419,27.3481,true), +"Tl191" => AMEdata(7877.1445,0.0385,true,9988.0331,10.3244,true), [81,110] => AMEdata(7877.1445,0.0385,true,9988.0331,10.3244,true), +"Pb191" => AMEdata(7841.6782,0.0346,true,7945.9547,14.1540,true), [82,109] => AMEdata(7841.6782,0.0346,true,7945.9547,14.1540,true), +"Bi191" => AMEdata(7800.6613,0.0392,true,10714.7638,22.2692,true), [83,108] => AMEdata(7800.6613,0.0392,true,10714.7638,22.2692,true), +"Po191" => AMEdata(7753.7871,0.0372,true,8577.3408,14.9525,true), [84,107] => AMEdata(7753.7871,0.0372,true,8577.3408,14.9525,true), +"At191" => AMEdata(7702.9233,0.0843,true,NaN ,NaN ,true), [85,106] => AMEdata(7702.9233,0.0843,true,NaN ,NaN ,true), +"Ta192" => AMEdata(7894,2,false,4652,500,false), [73,119] => AMEdata(7894,2,false,4652,500,false), +"W192" => AMEdata(7924,1,false,6515,205,false), [74,118] => AMEdata(7924,1,false,6515,205,false), +"Re192" => AMEdata(7930.2389,0.3687,true,5309.7381,71.5338,true), [75,117] => AMEdata(7930.2389,0.3687,true,5309.7381,71.5338,true), +"Os192" => AMEdata(7948.5260,0.0121,true,7558.3821,2.2238,true), [76,116] => AMEdata(7948.5260,0.0121,true,7558.3821,2.2238,true), +"Ir192" => AMEdata(7938.9999,0.0068,true,6198.1225,0.1089,true), [77,115] => AMEdata(7938.9999,0.0068,true,6198.1225,0.1089,true), +"Pt192" => AMEdata(7942.4923,0.0134,true,8661.5073,2.8735,true), [78,114] => AMEdata(7942.4923,0.0134,true,8661.5073,2.8735,true), +"Au192" => AMEdata(7920.1033,0.0824,true,7045.5915,16.5762,true), [79,113] => AMEdata(7920.1033,0.0824,true,7045.5915,16.5762,true), +"Hg192" => AMEdata(7912.0666,0.0809,true,9490.9503,27.1347,true), [80,112] => AMEdata(7912.0666,0.0809,true,9490.9503,27.1347,true), +"Tl192" => AMEdata(7876.0167,0.1650,true,7660.6160,32.5123,true), [81,111] => AMEdata(7876.0167,0.1650,true,7660.6160,32.5123,true), +"Pb192" => AMEdata(7854.6482,0.0298,true,10331.9204,8.7478,true), [82,110] => AMEdata(7854.6482,0.0298,true,10331.9204,8.7478,true), +"Bi192" => AMEdata(7803.6084,0.1568,true,8366.5038,31.0290,true), [83,109] => AMEdata(7803.6084,0.1568,true,8366.5038,31.0290,true), +"Po192" => AMEdata(7771.0542,0.0554,true,11069.0708,12.7827,true), [84,108] => AMEdata(7771.0542,0.0554,true,11069.0708,12.7827,true), +"At192" => AMEdata(7709.7283,0.1452,true,9009.4896,32.1903,true), [85,107] => AMEdata(7709.7283,0.1452,true,9009.4896,32.1903,true), +"Ta193" => AMEdata(7883,2,false,5781,565,false), [73,120] => AMEdata(7883,2,false,5781,565,false), +"W193" => AMEdata(7907,1,false,4642,283,false), [74,119] => AMEdata(7907,1,false,4642,283,false), +"Re193" => AMEdata(7923.9378,0.2027,true,6714.1312,80.8846,true), [75,118] => AMEdata(7923.9378,0.2027,true,6714.1312,80.8846,true), +"Os193" => AMEdata(7936.2716,0.0120,true,5583.4158,0.1999,true), [76,117] => AMEdata(7936.2716,0.0120,true,5583.4158,0.1999,true), +"Ir193" => AMEdata(7938.1346,0.0069,true,7771.9919,0.1997,true), [77,116] => AMEdata(7938.1346,0.0069,true,7771.9919,0.1997,true), +"Pt193" => AMEdata(7933.7875,0.0070,true,6262.4697,2.3020,true), [78,115] => AMEdata(7933.7875,0.0070,true,6262.4697,2.3020,true), +"Au193" => AMEdata(7924.1648,0.0449,true,8703.9634,18.0425,true), [79,114] => AMEdata(7924.1648,0.0449,true,8703.9634,18.0425,true), +"Hg193" => AMEdata(7907.9730,0.0803,true,7122.0021,21.9320,true), [80,113] => AMEdata(7907.9730,0.0803,true,7122.0021,21.9320,true), +"Tl193" => AMEdata(7885.3445,0.0348,true,9676.2878,32.3731,true), [81,112] => AMEdata(7885.3445,0.0348,true,9676.2878,32.3731,true), +"Pb193" => AMEdata(7854.0994,0.0533,true,7748.7270,11.7741,true), [82,111] => AMEdata(7854.0994,0.0533,true,7748.7270,11.7741,true), +"Bi193" => AMEdata(7817.1718,0.0393,true,10421.3446,31.0505,true), [83,110] => AMEdata(7817.1718,0.0393,true,10421.3446,31.0505,true), +"Po193" => AMEdata(7773.9510,0.0753,true,8330.1367,17.9989,true), [84,109] => AMEdata(7773.9510,0.0753,true,8330.1367,17.9989,true), +"At193" => AMEdata(7727.1099,0.1121,true,11064.3830,35.2823,true), [85,108] => AMEdata(7727.1099,0.1121,true,11064.3830,35.2823,true), +"Rn193" => AMEdata(7675.8530,0.1301,true,NaN ,NaN ,true), [86,107] => AMEdata(7675.8530,0.1301,true,NaN ,NaN ,true), +"Ta194" => AMEdata(7865,3,false,4392,640,false), [73,121] => AMEdata(7865,3,false,4392,640,false), +"W194" => AMEdata(7899,2,false,6291,361,false), [74,120] => AMEdata(7899,2,false,6291,361,false), +"Re194" => AMEdata(7909,1,false,5100,204,false), [75,119] => AMEdata(7909,1,false,5100,204,false), +"Os194" => AMEdata(7932.0232,0.0124,true,7112.0935,3.1260,true), [76,118] => AMEdata(7932.0232,0.0124,true,7112.0935,3.1260,true), +"Ir194" => AMEdata(7928.4885,0.0069,true,6066.7897,0.1103,true), [77,117] => AMEdata(7928.4885,0.0069,true,6066.7897,0.1103,true), +"Pt194" => AMEdata(7935.9420,0.0026,true,8351.7426,1.2850,true), [78,116] => AMEdata(7935.9420,0.0026,true,8351.7426,1.2850,true), +"Au194" => AMEdata(7918.7744,0.0109,true,6878.4385,8.8984,true), [79,115] => AMEdata(7918.7744,0.0109,true,6878.4385,8.8984,true), +"Hg194" => AMEdata(7914.5974,0.0149,true,9193.1048,15.7720,true), [80,114] => AMEdata(7914.5974,0.0149,true,9193.1048,15.7720,true), +"Tl194" => AMEdata(7883.5211,0.0720,true,7531.5972,15.4987,true), [81,113] => AMEdata(7883.5211,0.0720,true,7531.5972,15.4987,true), +"Pb194" => AMEdata(7865.4181,0.0899,true,10049.9294,20.2444,true), [82,112] => AMEdata(7865.4181,0.0899,true,10049.9294,20.2444,true), +"Bi194" => AMEdata(7819.1955,0.0271,true,8209.7745,9.2183,true), [83,111] => AMEdata(7819.1955,0.0271,true,8209.7745,9.2183,true), +"Po194" => AMEdata(7789.2947,0.0666,true,10750.6329,19.4308,true), [84,110] => AMEdata(7789.2947,0.0666,true,10750.6329,19.4308,true), +"At194" => AMEdata(7732.2304,0.1211,true,8720.4846,31.9421,true), [85,109] => AMEdata(7732.2304,0.1211,true,8720.4846,31.9421,true), +"Rn194" => AMEdata(7694.9961,0.0859,true,11389.6146,30.1323,true), [86,108] => AMEdata(7694.9961,0.0859,true,11389.6146,30.1323,true), +"W195" => AMEdata(7881,2,false,4401,424,false), [74,121] => AMEdata(7881,2,false,4401,424,false), +"Re195" => AMEdata(7901,2,false,6371,361,false), [75,120] => AMEdata(7901,2,false,6371,361,false), +"Os195" => AMEdata(7917.7449,0.2866,true,5147.7380,55.9413,true), [76,119] => AMEdata(7917.7449,0.2866,true,5147.7380,55.9413,true), +"Ir195" => AMEdata(7924.9160,0.0068,true,7231.8600,0.0600,true), [77,118] => AMEdata(7924.9160,0.0068,true,7231.8600,0.0600,true), +"Pt195" => AMEdata(7926.5530,0.0026,true,6105.0949,0.1193,true), [78,117] => AMEdata(7926.5530,0.0026,true,6105.0949,0.1193,true), +"Au195" => AMEdata(7921.3778,0.0057,true,8426.4293,2.3407,true), [79,116] => AMEdata(7921.3778,0.0057,true,8426.4293,2.3407,true), +"Hg195" => AMEdata(7909.3980,0.1187,true,6900.7081,23.3211,true), [80,115] => AMEdata(7909.3980,0.1187,true,6900.7081,23.3211,true), +"Tl195" => AMEdata(7890.7293,0.0571,true,9289.1123,17.8609,true), [81,114] => AMEdata(7890.7293,0.0571,true,9289.1123,17.8609,true), +"Pb195" => AMEdata(7864.0647,0.0261,true,7601.4914,18.1607,true), [82,113] => AMEdata(7864.0647,0.0261,true,7601.4914,18.1607,true), +"Bi195" => AMEdata(7830.7579,0.0271,true,10073.8648,7.4521,true), [83,112] => AMEdata(7830.7579,0.0271,true,10073.8648,7.4521,true), +"Po195" => AMEdata(7791.3155,0.0310,true,8183.3556,14.2550,true), [84,111] => AMEdata(7791.3155,0.0310,true,8183.3556,14.2550,true), +"At195" => AMEdata(7748.0914,0.0491,true,10825.1275,25.3771,true), [85,110] => AMEdata(7748.0914,0.0491,true,10825.1275,25.3771,true), +"Rn195" => AMEdata(7700.3841,0.2651,true,8745.6567,54.3032,true), [86,109] => AMEdata(7700.3841,0.2651,true,8745.6567,54.3032,true), +"W196" => AMEdata(7872,2,false,6071,500,false), [74,122] => AMEdata(7872,2,false,6071,500,false), +"Re196" => AMEdata(7886,2,false,4871,424,false), [75,121] => AMEdata(7886,2,false,4871,424,false), +"Os196" => AMEdata(7912.2301,0.2044,true,6836.8446,68.7609,true), [76,120] => AMEdata(7912.2301,0.2044,true,6836.8446,68.7609,true), +"Ir196" => AMEdata(7914.1487,0.1960,true,5814.5215,38.4320,true), [77,119] => AMEdata(7914.1487,0.1960,true,5814.5215,38.4320,true), +"Pt196" => AMEdata(7926.5297,0.0026,true,7921.9778,0.1287,true), [78,118] => AMEdata(7926.5297,0.0026,true,7921.9778,0.1287,true), +"Au196" => AMEdata(7914.8553,0.0151,true,6642.9748,3.1255,true), [79,117] => AMEdata(7914.8553,0.0151,true,6642.9748,3.1255,true), +"Hg196" => AMEdata(7914.3700,0.0150,true,8883.9201,23.3260,true), [80,116] => AMEdata(7914.3700,0.0150,true,8883.9201,23.3260,true), +"Tl196" => AMEdata(7888.2900,0.0618,true,7412.6245,16.4445,true), [81,115] => AMEdata(7888.2900,0.0618,true,7412.6245,16.4445,true), +"Pb196" => AMEdata(7873.3374,0.0393,true,9681.5131,9.2336,true), [82,114] => AMEdata(7873.3374,0.0393,true,9681.5131,9.2336,true), +"Bi196" => AMEdata(7831.9009,0.1246,true,8054.7839,24.9937,true), [83,113] => AMEdata(7831.9009,0.1246,true,8054.7839,24.9937,true), +"Po196" => AMEdata(7804.7445,0.0275,true,10423.3948,8.0920,true), [84,112] => AMEdata(7804.7445,0.0275,true,10423.3948,8.0920,true), +"At196" => AMEdata(7752.0001,0.1543,true,8514.1938,31.7143,true), [85,111] => AMEdata(7752.0001,0.1543,true,8514.1938,31.7143,true), +"Rn196" => AMEdata(7717.9660,0.0717,true,11146.4341,53.5613,true), [86,110] => AMEdata(7717.9660,0.0717,true,11146.4341,53.5613,true), +"W197" => AMEdata(7853,2,false,4202,565,false), [74,123] => AMEdata(7853,2,false,4202,565,false), +"Re197" => AMEdata(7877,2,false,6062,424,false), [75,122] => AMEdata(7877,2,false,6062,424,false), +"Os197" => AMEdata(7897,1,false,4874,204,false), [76,121] => AMEdata(7897,1,false,4874,204,false), +"Ir197" => AMEdata(7909.0003,0.1021,true,6899.9192,43.3556,true), [77,120] => AMEdata(7909.0003,0.1021,true,6899.9192,43.3556,true), +"Pt197" => AMEdata(7915.9714,0.0027,true,5846.5546,0.2637,true), [78,119] => AMEdata(7915.9714,0.0027,true,5846.5546,0.2637,true), +"Au197" => AMEdata(7915.6548,0.0028,true,8072.3519,2.9391,true), [79,118] => AMEdata(7915.6548,0.0028,true,8072.3519,2.9391,true), +"Hg197" => AMEdata(7908.6402,0.0163,true,6785.6050,1.4777,true), [80,117] => AMEdata(7908.6402,0.0163,true,6785.6050,1.4777,true), +"Tl197" => AMEdata(7893.5725,0.0689,true,8928.9414,18.1909,true), [81,116] => AMEdata(7893.5725,0.0689,true,8928.9414,18.1909,true), +"Pb197" => AMEdata(7871.2822,0.0244,true,7468.4686,9.0477,true), [82,115] => AMEdata(7871.2822,0.0244,true,7468.4686,9.0477,true), +"Bi197" => AMEdata(7841.6348,0.0423,true,9749.4812,25.8104,true), [83,114] => AMEdata(7841.6348,0.0423,true,9749.4812,25.8104,true), +"Po197" => AMEdata(7805.7136,0.0501,true,7995.6651,11.2342,true), [84,113] => AMEdata(7805.7136,0.0501,true,7995.6651,11.2342,true), +"At197" => AMEdata(7766.0174,0.0405,true,10513.3980,31.2713,true), [85,112] => AMEdata(7766.0174,0.0405,true,10513.3980,31.2713,true), +"Rn197" => AMEdata(7722.1190,0.0822,true,8536.1188,21.4344,true), [86,111] => AMEdata(7722.1190,0.0822,true,8536.1188,21.4344,true), +"Fr197" => AMEdata(7673.7640,0.2865,true,NaN ,NaN ,true), [87,110] => AMEdata(7673.7640,0.2865,true,NaN ,NaN ,true), +"Re198" => AMEdata(7861,2,false,4711,500,false), [75,123] => AMEdata(7861,2,false,4711,500,false), +"Os198" => AMEdata(7890,1,false,6592,283,false), [76,122] => AMEdata(7890,1,false,6592,283,false), +"Ir198" => AMEdata(7897,1,false,5517,201,false), [77,121] => AMEdata(7897,1,false,5517,201,false), +"Pt198" => AMEdata(7914.1512,0.0106,true,7555.5613,2.0625,true), [78,120] => AMEdata(7914.1512,0.0106,true,7555.5613,2.0625,true), +"Au198" => AMEdata(7908.5675,0.0027,true,6512.3594,0.0903,true), [79,119] => AMEdata(7908.5675,0.0027,true,6512.3594,0.0903,true), +"Hg198" => AMEdata(7911.5532,0.0023,true,8485.4026,3.1892,true), [80,118] => AMEdata(7911.5532,0.0023,true,8485.4026,3.1892,true), +"Tl198" => AMEdata(7890.3011,0.0381,true,7245.8493,15.5306,true), [81,117] => AMEdata(7890.3011,0.0381,true,7245.8493,15.5306,true), +"Pb198" => AMEdata(7878.9695,0.0442,true,9393.3756,9.9609,true), [82,116] => AMEdata(7878.9695,0.0442,true,9393.3756,9.9609,true), +"Bi198" => AMEdata(7841.2123,0.1392,true,7757.9735,28.8026,true), [83,115] => AMEdata(7841.2123,0.1392,true,7757.9735,28.8026,true), +"Po198" => AMEdata(7817.5611,0.0880,true,10151.5180,20.0210,true), [84,114] => AMEdata(7817.5611,0.0880,true,10151.5180,20.0210,true), +"At198" => AMEdata(7769.3446,0.0248,true,8424.8099,9.3691,true), [85,113] => AMEdata(7769.3446,0.0248,true,8424.8099,9.3691,true), +"Rn198" => AMEdata(7737.7245,0.0678,true,10812.0059,21.0239,true), [86,112] => AMEdata(7737.7245,0.0678,true,10812.0059,21.0239,true), +"Fr198" => AMEdata(7679.1873,0.1572,true,8747.5878,64.4502,true), [87,111] => AMEdata(7679.1873,0.1572,true,8747.5878,64.4502,true), +"Re199" => AMEdata(7850,2,false,5811,565,false), [75,124] => AMEdata(7850,2,false,5811,565,false), +"Os199" => AMEdata(7874,1,false,4741,283,false), [76,123] => AMEdata(7874,1,false,4741,283,false), +"Ir199" => AMEdata(7891.2066,0.2063,true,6760,204,false), [77,122] => AMEdata(7891.2066,0.2063,true,6760,204,false), +"Pt199" => AMEdata(7902.3011,0.0109,true,5556.0000,0.5000,true), [78,121] => AMEdata(7902.3011,0.0109,true,5556.0000,0.5000,true), +"Au199" => AMEdata(7906.9379,0.0027,true,7584.2775,0.0599,true), [79,120] => AMEdata(7906.9379,0.0027,true,7584.2775,0.0599,true), +"Hg199" => AMEdata(7905.2794,0.0027,true,6663.0691,0.5844,true), [80,119] => AMEdata(7905.2794,0.0027,true,6663.0691,0.5844,true), +"Tl199" => AMEdata(7893.8773,0.1404,true,8601.9621,28.9455,true), [81,118] => AMEdata(7893.8773,0.1404,true,8601.9621,28.9455,true), +"Pb199" => AMEdata(7875.7366,0.0343,true,7235.6100,11.0945,true), [82,117] => AMEdata(7875.7366,0.0343,true,7235.6100,11.0945,true), +"Bi199" => AMEdata(7849.5232,0.0533,true,9495.0835,29.5437,true), [83,116] => AMEdata(7849.5232,0.0533,true,9495.0835,29.5437,true), +"Po199" => AMEdata(7817.6582,0.0273,true,7836.8686,18.2486,true), [84,115] => AMEdata(7817.6582,0.0273,true,7836.8686,18.2486,true), +"At199" => AMEdata(7781.4883,0.0271,true,10185.9487,7.2832,true), [85,114] => AMEdata(7781.4883,0.0271,true,10185.9487,7.2832,true), +"Rn199" => AMEdata(7741.0568,0.0367,true,8400.8450,15.2754,true), [86,113] => AMEdata(7741.0568,0.0367,true,8400.8450,15.2754,true), +"Fr199" => AMEdata(7695.2599,0.0690,true,10877.6278,34.0213,true), [87,112] => AMEdata(7695.2599,0.0690,true,10877.6278,34.0213,true), +"Os200" => AMEdata(7867,1,false,6351,361,false), [76,124] => AMEdata(7867,1,false,6351,361,false), +"Ir200" => AMEdata(7878,1,false,5242,200,false), [77,123] => AMEdata(7878,1,false,5242,200,false), +"Pt200" => AMEdata(7899.1986,0.1006,true,7281.7963,20.0062,true), [78,122] => AMEdata(7899.1986,0.1006,true,7281.7963,20.0062,true), +"Au200" => AMEdata(7898.4915,0.1336,true,6217.6596,26.7210,true), [79,121] => AMEdata(7898.4915,0.1336,true,6217.6596,26.7210,true), +"Hg200" => AMEdata(7905.8956,0.0027,true,8028.5191,0.1133,true), [80,120] => AMEdata(7905.8956,0.0027,true,8028.5191,0.1133,true), +"Tl200" => AMEdata(7889.7037,0.0288,true,7059.1483,28.5321,true), [81,119] => AMEdata(7889.7037,0.0288,true,7059.1483,28.5321,true), +"Pb200" => AMEdata(7881.8101,0.0500,true,9090.4412,12.1117,true), [82,118] => AMEdata(7881.8101,0.0500,true,9090.4412,12.1117,true), +"Bi200" => AMEdata(7848.4969,0.1135,true,7644.2753,25.0604,true), [83,117] => AMEdata(7848.4969,0.1135,true,7644.2753,25.0604,true), +"Po200" => AMEdata(7827.4407,0.0379,true,9774.1726,9.3188,true), [84,116] => AMEdata(7827.4407,0.0379,true,9774.1726,9.3188,true), +"At200" => AMEdata(7783.7601,0.1223,true,8235.8344,25.0504,true), [85,115] => AMEdata(7783.7601,0.1223,true,8235.8344,25.0504,true), +"Rn200" => AMEdata(7754.9111,0.0290,true,10511.9259,9.3162,true), [86,114] => AMEdata(7754.9111,0.0290,true,10511.9259,9.3162,true), +"Fr200" => AMEdata(7700.3292,0.1526,true,8709.1281,33.4681,true), [87,113] => AMEdata(7700.3292,0.1526,true,8709.1281,33.4681,true), +"Os201" => AMEdata(7849,1,false,4361,424,false), [76,125] => AMEdata(7849,1,false,4361,424,false), +"Ir201" => AMEdata(7870,1,false,6342,280,false), [77,124] => AMEdata(7870,1,false,6342,280,false), +"Pt201" => AMEdata(7885.8337,0.2493,true,5212.8457,53.9875,true), [78,123] => AMEdata(7885.8337,0.2493,true,5212.8457,53.9875,true), +"Au201" => AMEdata(7895.1752,0.0160,true,7231.9299,26.9074,true), [79,122] => AMEdata(7895.1752,0.0160,true,7231.9299,26.9074,true), +"Hg201" => AMEdata(7897.5607,0.0036,true,6230.5799,0.5941,true), [80,121] => AMEdata(7897.5607,0.0036,true,6230.5799,0.5941,true), +"Tl201" => AMEdata(7891.2717,0.0706,true,8204.8694,15.3009,true), [81,120] => AMEdata(7891.2717,0.0706,true,8204.8694,15.3009,true), +"Pb201" => AMEdata(7877.8782,0.0684,true,7091.4931,16.9979,true), [82,119] => AMEdata(7877.8782,0.0684,true,7091.4931,16.9979,true), +"Bi201" => AMEdata(7854.8713,0.0606,true,9129.7503,25.7607,true), [83,118] => AMEdata(7854.8713,0.0606,true,9129.7503,25.7607,true), +"Po201" => AMEdata(7826.5619,0.0246,true,7650.8008,9.0069,true), [84,117] => AMEdata(7826.5619,0.0246,true,7650.8008,9.0069,true), +"At201" => AMEdata(7794.1536,0.0407,true,9872.8659,25.7976,true), [85,116] => AMEdata(7794.1536,0.0407,true,9872.8659,25.7976,true), +"Rn201" => AMEdata(7757.0174,0.0504,true,8178.2764,11.6613,true), [86,115] => AMEdata(7757.0174,0.0504,true,8178.2764,11.6613,true), +"Fr201" => AMEdata(7714.8367,0.0452,true,10616.3236,31.8461,true), [87,114] => AMEdata(7714.8367,0.0452,true,10616.3236,31.8461,true), +"Ra201" => AMEdata(7669.4108,0.1010,true,NaN ,NaN ,true), [88,113] => AMEdata(7669.4108,0.1010,true,NaN ,NaN ,true), +"Os202" => AMEdata(7839,2,false,5762,500,false), [76,126] => AMEdata(7839,2,false,5762,500,false), +"Ir202" => AMEdata(7855,1,false,4872,361,false), [77,125] => AMEdata(7855,1,false,4872,361,false), +"Pt202" => AMEdata(7881.5609,0.1245,true,7022.7404,56.0616,true), [78,124] => AMEdata(7881.5609,0.1245,true,7022.7404,56.0616,true), +"Au202" => AMEdata(7885.9100,0.1153,true,6023.5944,23.5087,true), [79,123] => AMEdata(7885.9100,0.1153,true,6023.5944,23.5087,true), +"Hg202" => AMEdata(7896.8505,0.0035,true,7754.0984,0.1982,true), [80,122] => AMEdata(7896.8505,0.0035,true,7754.0984,0.1982,true), +"Tl202" => AMEdata(7886.2206,0.0091,true,6870.9586,14.2434,true), [81,121] => AMEdata(7886.2206,0.0091,true,6870.9586,14.2434,true), +"Pb202" => AMEdata(7882.1505,0.0188,true,8740.8934,14.2603,true), [82,120] => AMEdata(7882.1505,0.0188,true,8740.8934,14.2603,true), +"Bi202" => AMEdata(7852.5857,0.0693,true,7393.1664,18.5215,true), [83,119] => AMEdata(7852.5857,0.0693,true,7393.1664,18.5215,true), +"Po202" => AMEdata(7834.8053,0.0429,true,9491.7211,9.9563,true), [84,118] => AMEdata(7834.8053,0.0429,true,9491.7211,9.9563,true), +"At202" => AMEdata(7794.5637,0.1366,true,7876.9830,28.7894,true), [85,117] => AMEdata(7794.5637,0.1366,true,7876.9830,28.7894,true), +"Rn202" => AMEdata(7769.3018,0.0867,true,10238.4659,20.2334,true), [86,116] => AMEdata(7769.3018,0.0867,true,10238.4659,20.2334,true), +"Fr202" => AMEdata(7719.0125,0.0299,true,8558.3531,10.9014,true), [87,115] => AMEdata(7719.0125,0.0299,true,8558.3531,10.9014,true), +"Ra202" => AMEdata(7685.5684,0.0743,true,10933.2349,25.2460,true), [88,114] => AMEdata(7685.5684,0.0743,true,10933.2349,25.2460,true), +"Os203" => AMEdata(7814,2,false,2811,565,false), [76,127] => AMEdata(7814,2,false,2811,565,false), +"Ir203" => AMEdata(7845,2,false,5801,500,false), [77,126] => AMEdata(7845,2,false,5801,500,false), +"Pt203" => AMEdata(7867,1,false,4889,202,false), [78,125] => AMEdata(7867,1,false,4889,202,false), +"Au203" => AMEdata(7880.8650,0.0152,true,6861.7799,23.4905,true), [79,124] => AMEdata(7880.8650,0.0152,true,6861.7799,23.4905,true), +"Hg203" => AMEdata(7887.4828,0.0080,true,5995.2113,1.5738,true), [80,123] => AMEdata(7887.4828,0.0080,true,5995.2113,1.5738,true), +"Tl203" => AMEdata(7886.0530,0.0058,true,7852.2081,1.6777,true), [81,122] => AMEdata(7886.0530,0.0058,true,7852.2081,1.6777,true), +"Pb203" => AMEdata(7877.3970,0.0323,true,6917.1926,7.5494,true), [82,121] => AMEdata(7877.3970,0.0323,true,6917.1926,7.5494,true), +"Bi203" => AMEdata(7857.4762,0.0629,true,8845.3570,18.9416,true), [83,120] => AMEdata(7857.4762,0.0629,true,8845.3570,18.9416,true), +"Po203" => AMEdata(7832.8632,0.0229,true,7440.5676,9.8333,true), [84,119] => AMEdata(7832.8632,0.0229,true,7440.5676,9.8333,true), +"At203" => AMEdata(7803.6487,0.0523,true,9638.8188,29.5752,true), [85,118] => AMEdata(7803.6487,0.0523,true,9638.8188,29.5752,true), +"Rn203" => AMEdata(7770.3437,0.0286,true,7980.8023,18.4579,true), [86,117] => AMEdata(7770.3437,0.0286,true,7980.8023,18.4579,true), +"Fr203" => AMEdata(7731.7092,0.0307,true,10296.4435,8.6733,true), [87,116] => AMEdata(7731.7092,0.0307,true,10296.4435,8.6733,true), +"Ra203" => AMEdata(7689.8015,0.0477,true,8544.8873,17.8714,true), [88,115] => AMEdata(7689.8015,0.0477,true,8544.8873,17.8714,true), +"Ir204" => AMEdata(7823,2,false,3271,565,false), [77,127] => AMEdata(7823,2,false,3271,565,false), +"Pt204" => AMEdata(7859,1,false,6181,283,false), [78,126] => AMEdata(7859,1,false,6181,283,false), +"Au204" => AMEdata(7868,1,false,5318,200,false), [79,125] => AMEdata(7868,1,false,5318,200,false), +"Hg204" => AMEdata(7885.5455,0.0025,true,7492.2630,1.6482,true), [80,124] => AMEdata(7885.5455,0.0025,true,7492.2630,1.6482,true), +"Tl204" => AMEdata(7880.0238,0.0057,true,6656.0787,0.2907,true), [81,123] => AMEdata(7880.0238,0.0057,true,6656.0787,0.2907,true), +"Pb204" => AMEdata(7879.9326,0.0056,true,8394.6504,6.4550,true), [82,122] => AMEdata(7879.9326,0.0056,true,8394.6504,6.4550,true), +"Bi204" => AMEdata(7854.2157,0.0450,true,7192.3517,15.7273,true), [83,121] => AMEdata(7854.2157,0.0450,true,7192.3517,15.7273,true), +"Po204" => AMEdata(7839.0823,0.0494,true,9101.5448,11.0886,true), [84,120] => AMEdata(7839.0823,0.0494,true,9101.5448,11.0886,true), +"At204" => AMEdata(7803.5522,0.1111,true,7783.9625,25.0338,true), [85,119] => AMEdata(7803.5522,0.1111,true,7783.9625,25.0338,true), +"Rn204" => AMEdata(7780.5743,0.0365,true,9857.3888,9.4424,true), [86,118] => AMEdata(7780.5743,0.0365,true,9857.3888,9.4424,true), +"Fr204" => AMEdata(7734.6931,0.1205,true,8340.4221,25.3590,true), [87,117] => AMEdata(7734.6931,0.1205,true,8340.4221,25.3590,true), +"Ra204" => AMEdata(7704.1238,0.0437,true,10611.5514,13.1721,true), [88,116] => AMEdata(7704.1238,0.0437,true,10611.5514,13.1721,true), +"Ir205" => AMEdata(7805,2,false,4101,640,false), [77,128] => AMEdata(7805,2,false,4101,640,false), +"Pt205" => AMEdata(7836,1,false,3271,361,false), [78,127] => AMEdata(7836,1,false,3271,361,false), +"Au205" => AMEdata(7860,1,false,6251,283,false), [79,126] => AMEdata(7860,1,false,6251,283,false), +"Hg205" => AMEdata(7874.7325,0.0178,true,5668.8888,3.6220,true), [80,125] => AMEdata(7874.7325,0.0178,true,5668.8888,3.6220,true), +"Tl205" => AMEdata(7878.3946,0.0060,true,7546.0504,0.4796,true), [81,124] => AMEdata(7878.3946,0.0060,true,7546.0504,0.4796,true), +"Pb205" => AMEdata(7874.3313,0.0056,true,6731.6650,0.1088,true), [82,123] => AMEdata(7874.3313,0.0056,true,6731.6650,0.1088,true), +"Bi205" => AMEdata(7857.3218,0.0235,true,8490.9606,10.3613,true), [83,122] => AMEdata(7857.3218,0.0235,true,8490.9606,10.3613,true), +"Po205" => AMEdata(7836.2168,0.0491,true,7251.6710,14.2300,true), [84,121] => AMEdata(7836.2168,0.0491,true,7251.6710,14.2300,true), +"At205" => AMEdata(7810.2694,0.0588,true,9180.5855,25.6741,true), [85,120] => AMEdata(7810.2694,0.0588,true,9180.5855,25.6741,true), +"Rn205" => AMEdata(7780.7226,0.0248,true,7810.9668,8.9678,true), [86,119] => AMEdata(7780.7226,0.0248,true,7810.9668,8.9678,true), +"Fr205" => AMEdata(7745.6870,0.0382,true,9988.4428,25.7966,true), [87,118] => AMEdata(7745.6870,0.0382,true,9988.4428,25.7966,true), +"Ra205" => AMEdata(7707.1698,0.1111,true,8328.5624,24.4580,true), [88,117] => AMEdata(7707.1698,0.1111,true,8328.5624,24.4580,true), +"Ac205" => AMEdata(7662.8519,0.2894,true,NaN ,NaN ,true), [89,116] => AMEdata(7662.8519,0.2894,true,NaN ,NaN ,true), +"Pt206" => AMEdata(7820,1,false,4492,424,false), [78,128] => AMEdata(7820,1,false,4492,424,false), +"Au206" => AMEdata(7840,1,false,3691,361,false), [79,127] => AMEdata(7840,1,false,3691,361,false), +"Hg206" => AMEdata(7869.1723,0.0992,true,6729.3271,20.7406,true), [80,126] => AMEdata(7869.1723,0.0992,true,6729.3271,20.7406,true), +"Tl206" => AMEdata(7871.7219,0.0062,true,6503.8094,0.3865,true), [81,125] => AMEdata(7871.7219,0.0062,true,6503.8094,0.3865,true), +"Pb206" => AMEdata(7875.3620,0.0056,true,8086.6623,0.0599,true), [82,124] => AMEdata(7875.3620,0.0056,true,8086.6623,0.0599,true), +"Bi206" => AMEdata(7853.3249,0.0371,true,7033.9493,8.9539,true), [83,123] => AMEdata(7853.3249,0.0371,true,7033.9493,8.9539,true), +"Po206" => AMEdata(7840.5973,0.0195,true,8738.5880,10.8281,true), [84,122] => AMEdata(7840.5973,0.0195,true,8738.5880,10.8281,true), +"At206" => AMEdata(7808.8904,0.0657,true,7526.1870,18.0833,true), [85,121] => AMEdata(7808.8904,0.0657,true,7526.1870,18.0833,true), +"Rn206" => AMEdata(7789.0417,0.0417,true,9494.4720,9.9558,true), [86,120] => AMEdata(7789.0417,0.0417,true,9494.4720,9.9558,true), +"Fr206" => AMEdata(7746.9621,0.1350,true,8008.3607,28.8904,true), [87,119] => AMEdata(7746.9621,0.1350,true,8008.3607,28.8904,true), +"Ra206" => AMEdata(7719.8028,0.0874,true,10309.5579,29.0316,true), [88,118] => AMEdata(7719.8028,0.0874,true,10309.5579,29.0316,true), +"Ac206" => AMEdata(7667.8538,0.3160,true,8693.2531,88.0636,true), [89,117] => AMEdata(7667.8538,0.3160,true,8693.2531,88.0636,true), +"Pt207" => AMEdata(7797,2,false,2970,500,false), [78,129] => AMEdata(7797,2,false,2970,500,false), +"Au207" => AMEdata(7824,1,false,4521,424,false), [79,128] => AMEdata(7824,1,false,4521,424,false), +"Hg207" => AMEdata(7848.6112,0.1440,true,3613.0362,36.1431,true), [80,127] => AMEdata(7848.6112,0.1440,true,3613.0362,36.1431,true), +"Tl207" => AMEdata(7866.7979,0.0263,true,6852.4608,5.4299,true), [81,126] => AMEdata(7866.7979,0.0263,true,6852.4608,5.4299,true), +"Pb207" => AMEdata(7869.8664,0.0055,true,6737.7802,0.0953,true), [82,125] => AMEdata(7869.8664,0.0055,true,6737.7802,0.0953,true), +"Bi207" => AMEdata(7854.5053,0.0116,true,8097.6719,7.8370,true), [83,124] => AMEdata(7854.5053,0.0116,true,8097.6719,7.8370,true), +"Po207" => AMEdata(7836.6734,0.0322,true,7028.3502,7.7500,true), [84,123] => AMEdata(7836.6734,0.0322,true,7028.3502,7.7500,true), +"At207" => AMEdata(7813.9653,0.0599,true,8859.4119,18.3401,true), [85,122] => AMEdata(7813.9653,0.0599,true,8859.4119,18.3401,true), +"Rn207" => AMEdata(7787.9987,0.0229,true,7573.1416,9.8131,true), [86,121] => AMEdata(7787.9987,0.0229,true,7573.1416,9.8131,true), +"Fr207" => AMEdata(7756.2689,0.0848,true,9673.4797,32.8887,true), [87,120] => AMEdata(7756.2689,0.0848,true,9673.4797,32.8887,true), +"Ra207" => AMEdata(7721.7503,0.2816,true,8122.9433,61.0037,true), [88,119] => AMEdata(7721.7503,0.2816,true,8122.9433,61.0037,true), +"Ac207" => AMEdata(7681.1001,0.2717,true,10409.8435,86.0246,true), [89,118] => AMEdata(7681.1001,0.2717,true,10409.8435,86.0246,true), +"Pt208" => AMEdata(7780,2,false,4432,565,false), [78,130] => AMEdata(7780,2,false,4432,565,false), +"Au208" => AMEdata(7803,1,false,3341,424,false), [79,129] => AMEdata(7803,1,false,3341,424,false), +"Hg208" => AMEdata(7834.1914,0.1478,true,4849.2800,42.8183,true), [80,128] => AMEdata(7834.1914,0.1478,true,4849.2800,42.8183,true), +"Tl208" => AMEdata(7847.1835,0.0089,true,3787.0025,5.5967,true), [81,127] => AMEdata(7847.1835,0.0089,true,3787.0025,5.5967,true), +"Pb208" => AMEdata(7867.4530,0.0055,true,7367.8686,0.0520,true), [82,126] => AMEdata(7867.4530,0.0055,true,7367.8686,0.0520,true), +"Bi208" => AMEdata(7849.8534,0.0111,true,6886.9146,2.7126,true), [83,125] => AMEdata(7849.8534,0.0111,true,6886.9146,2.7126,true), +"Po208" => AMEdata(7839.3568,0.0080,true,8394.8249,6.6835,true), [84,124] => AMEdata(7839.3568,0.0080,true,8394.8249,6.6835,true), +"At208" => AMEdata(7811.5604,0.0429,true,7313.7374,15.2745,true), [85,123] => AMEdata(7811.5604,0.0429,true,7313.7374,15.2745,true), +"Rn208" => AMEdata(7794.2678,0.0489,true,9091.9656,11.2149,true), [86,122] => AMEdata(7794.2678,0.0489,true,9091.9656,11.2149,true), +"Fr208" => AMEdata(7756.8985,0.0560,true,7887.2253,21.0744,true), [87,121] => AMEdata(7756.8985,0.0560,true,7887.2253,21.0744,true), +"Ra208" => AMEdata(7732.0177,0.0434,true,9857.3723,58.9795,true), [88,120] => AMEdata(7732.0177,0.0434,true,9857.3723,58.9795,true), +"Ac208" => AMEdata(7684.8289,0.3100,true,8456.6919,85.5680,true), [89,119] => AMEdata(7684.8289,0.3100,true,8456.6919,85.5680,true), +"Th208" => AMEdata(7652.5716,0.1532,true,NaN ,NaN ,true), [90,118] => AMEdata(7652.5716,0.1532,true,NaN ,NaN ,true), +"Au209" => AMEdata(7786,2,false,4391,500,false), [79,130] => AMEdata(7786,2,false,4391,500,false), +"Hg209" => AMEdata(7813,1,false,3416,153,false), [80,129] => AMEdata(7813,1,false,3416,153,false), +"Tl209" => AMEdata(7833.3979,0.0292,true,4965.9901,6.2704,true), [81,128] => AMEdata(7833.3979,0.0292,true,4965.9901,6.2704,true), +"Pb209" => AMEdata(7848.6488,0.0084,true,3937.3726,1.3444,true), [82,127] => AMEdata(7848.6488,0.0084,true,3937.3726,1.3444,true), +"Bi209" => AMEdata(7847.9869,0.0065,true,7459.7558,1.8570,true), [83,126] => AMEdata(7847.9869,0.0065,true,7459.7558,1.8570,true), +"Po209" => AMEdata(7835.1882,0.0085,true,6968.1256,1.8654,true), [84,125] => AMEdata(7835.1882,0.0085,true,6968.1256,1.8654,true), +"At209" => AMEdata(7814.7835,0.0227,true,8485.1900,10.1036,true), [85,124] => AMEdata(7814.7835,0.0227,true,8485.1900,10.1036,true), +"Rn209" => AMEdata(7792.1755,0.0477,true,7356.9781,14.2258,true), [86,123] => AMEdata(7792.1755,0.0477,true,7356.9781,14.2258,true), +"Fr209" => AMEdata(7763.7485,0.0550,true,9188.5344,16.3775,true), [87,122] => AMEdata(7763.7485,0.0550,true,9188.5344,16.3775,true), +"Ra209" => AMEdata(7733.0177,0.0275,true,7941.0114,10.6597,true), [88,121] => AMEdata(7733.0177,0.0275,true,7941.0114,10.6597,true), +"Ac209" => AMEdata(7695.8455,0.2672,true,9987.2858,85.3043,true), [89,120] => AMEdata(7695.8455,0.2672,true,9987.2858,85.3043,true), +"Th209" => AMEdata(7656,0,false,8364,108,false), [90,119] => AMEdata(7656,0,false,8364,108,false), +"Au210" => AMEdata(7764,2,false,3161,565,false), [79,131] => AMEdata(7764,2,false,3161,565,false), +"Hg210" => AMEdata(7799,1,false,4762,250,false), [80,130] => AMEdata(7799,1,false,4762,250,false), +"Tl210" => AMEdata(7813.5890,0.0553,true,3673.5210,13.0584,true), [81,129] => AMEdata(7813.5890,0.0553,true,3673.5210,13.0584,true), +"Pb210" => AMEdata(7835.9656,0.0069,true,5185.1735,1.2521,true), [82,128] => AMEdata(7835.9656,0.0069,true,5185.1735,1.2521,true), +"Bi210" => AMEdata(7832.5424,0.0065,true,4604.6341,0.0785,true), [83,127] => AMEdata(7832.5424,0.0065,true,4604.6341,0.0785,true), +"Po210" => AMEdata(7834.3462,0.0055,true,7658.3631,1.3640,true), [84,126] => AMEdata(7834.3462,0.0055,true,7658.3631,1.3640,true), +"At210" => AMEdata(7811.6638,0.0366,true,7159.6442,8.9809,true), [85,125] => AMEdata(7811.6638,0.0366,true,7159.6442,8.9809,true), +"Rn210" => AMEdata(7796.6653,0.0217,true,8735.0327,10.9519,true), [86,124] => AMEdata(7796.6653,0.0217,true,8735.0327,10.9519,true), +"Fr210" => AMEdata(7763.1243,0.0639,true,7632.6820,17.6354,true), [87,123] => AMEdata(7763.1243,0.0639,true,7632.6820,17.6354,true), +"Ra210" => AMEdata(7741.3687,0.0438,true,9486.7198,10.8178,true), [88,122] => AMEdata(7741.3687,0.0438,true,9486.7198,10.8178,true), +"Ac210" => AMEdata(7698.0182,0.2962,true,8152.1259,83.5976,true), [89,121] => AMEdata(7698.0182,0.2962,true,8152.1259,83.5976,true), +"Th210" => AMEdata(7669.0764,0.0900,true,10407,105,false), [90,120] => AMEdata(7669.0764,0.0900,true,10407,105,false), +"Hg211" => AMEdata(7777,1,false,3161,283,false), [80,131] => AMEdata(7777,1,false,3161,283,false), +"Tl211" => AMEdata(7799.7915,0.1987,true,4902.3215,43.4936,true), [81,130] => AMEdata(7799.7915,0.1987,true,4902.3215,43.4936,true), +"Pb211" => AMEdata(7817.0079,0.0107,true,3835.9010,2.5740,true), [82,129] => AMEdata(7817.0079,0.0107,true,3835.9010,2.5740,true), +"Bi211" => AMEdata(7819.7745,0.0258,true,5138.5294,5.4542,true), [83,128] => AMEdata(7819.7745,0.0258,true,5138.5294,5.4542,true), +"Po211" => AMEdata(7818.7842,0.0060,true,4550.7508,0.5234,true), [84,127] => AMEdata(7818.7842,0.0060,true,4550.7508,0.5234,true), +"At211" => AMEdata(7811.3545,0.0129,true,7746.4100,8.0052,true), [85,126] => AMEdata(7811.3545,0.0129,true,7746.4100,8.0052,true), +"Rn211" => AMEdata(7793.9412,0.0323,true,7221.8838,8.1742,true), [86,125] => AMEdata(7793.9412,0.0323,true,7221.8838,8.1742,true), +"Fr211" => AMEdata(7768.3613,0.0568,true,8868.1244,17.9796,true), [87,124] => AMEdata(7768.3613,0.0568,true,8868.1244,17.9796,true), +"Ra211" => AMEdata(7741.0887,0.0235,true,7682.2867,10.4486,true), [88,123] => AMEdata(7741.0887,0.0235,true,7682.2867,10.4486,true), +"Ac211" => AMEdata(7707.4680,0.2548,true,9691.9119,82.2140,true), [89,122] => AMEdata(7707.4680,0.2548,true,9691.9119,82.2140,true), +"Th211" => AMEdata(7671.8506,0.4079,true,8254.4428,88.1219,true), [90,121] => AMEdata(7671.8506,0.4079,true,8254.4428,88.1219,true), +"Pa211" => AMEdata(7629.3948,0.3293,true,NaN ,NaN ,true), [91,120] => AMEdata(7629.3948,0.3293,true,NaN ,NaN ,true), +"Hg212" => AMEdata(7762,1,false,4661,361,false), [80,132] => AMEdata(7762,1,false,4661,361,false), +"Tl212" => AMEdata(7780,1,false,3544,205,false), [81,131] => AMEdata(7780,1,false,3544,205,false), +"Pb212" => AMEdata(7804.3203,0.0087,true,5127.2356,2.4564,true), [82,130] => AMEdata(7804.3203,0.0087,true,5127.2356,2.4564,true), +"Bi212" => AMEdata(7803.3140,0.0087,true,4330.1448,5.5996,true), [83,129] => AMEdata(7803.3140,0.0087,true,4330.1448,5.5996,true), +"Po212" => AMEdata(7810.2438,0.0054,true,6008.2340,0.5249,true), [84,128] => AMEdata(7810.2438,0.0054,true,6008.2340,0.5249,true), +"At212" => AMEdata(7798.3400,0.0113,true,5052.2757,3.0713,true), [85,127] => AMEdata(7798.3400,0.0113,true,5052.2757,3.0713,true), +"Rn212" => AMEdata(7794.7963,0.0147,true,7975.2076,7.3228,true), [86,126] => AMEdata(7794.7963,0.0147,true,7975.2076,7.3228,true), +"Fr212" => AMEdata(7766.8455,0.0414,true,7447.0018,14.8518,true), [87,125] => AMEdata(7766.8455,0.0414,true,7447.0018,14.8518,true), +"Ra212" => AMEdata(7747.5078,0.0484,true,9101.9506,11.3932,true), [88,124] => AMEdata(7747.5078,0.0484,true,9101.9506,11.3932,true), +"Ac212" => AMEdata(7708.4479,0.1032,true,7915.2032,58.0366,true), [89,123] => AMEdata(7708.4479,0.1032,true,7915.2032,58.0366,true), +"Th212" => AMEdata(7682.0628,0.0477,true,9836.8280,86.6608,true), [90,122] => AMEdata(7682.0628,0.0477,true,9836.8280,86.6608,true), +"Pa212" => AMEdata(7633.6289,0.4132,true,8527.0210,111.8076,true), [91,121] => AMEdata(7633.6289,0.4132,true,8527.0210,111.8076,true), +"Hg213" => AMEdata(7739,1,false,2891,424,false), [80,133] => AMEdata(7739,1,false,2891,424,false), +"Tl213" => AMEdata(7765.4311,0.1268,true,4737,202,false), [81,132] => AMEdata(7765.4311,0.1268,true,4737,202,false), +"Pb213" => AMEdata(7785.1732,0.0326,true,3725.9863,7.0416,true), [82,131] => AMEdata(7785.1732,0.0326,true,3725.9863,7.0416,true), +"Bi213" => AMEdata(7791.0217,0.0239,true,5185.0459,5.2737,true), [83,130] => AMEdata(7791.0217,0.0239,true,5185.0459,5.2737,true), +"Po213" => AMEdata(7794.0240,0.0143,true,4355.4284,2.8619,true), [84,129] => AMEdata(7794.0240,0.0143,true,4355.4284,2.8619,true), +"At213" => AMEdata(7790.0036,0.0230,true,6022.6908,5.0940,true), [85,128] => AMEdata(7790.0036,0.0230,true,6022.6908,5.0940,true), +"Rn213" => AMEdata(7782.1824,0.0158,true,5108.0476,4.3071,true), [86,127] => AMEdata(7782.1824,0.0158,true,5108.0476,4.3071,true), +"Fr213" => AMEdata(7768.4543,0.0221,true,8109.5193,9.9563,true), [87,126] => AMEdata(7768.4543,0.0221,true,8109.5193,9.9563,true), +"Ra213" => AMEdata(7746.4726,0.0461,true,7526.9981,14.1928,true), [88,125] => AMEdata(7746.4726,0.0461,true,7526.9981,14.1928,true), +"Ac213" => AMEdata(7715.5908,0.0548,true,9229.8885,24.7982,true), [89,124] => AMEdata(7715.5908,0.0548,true,9229.8885,24.7982,true), +"Th213" => AMEdata(7683.8470,0.0433,true,8062.0967,13.6507,true), [90,123] => AMEdata(7683.8470,0.0433,true,8062.0967,13.6507,true), +"Pa213" => AMEdata(7644.8027,0.2684,true,10013.6467,104.6083,true), [91,122] => AMEdata(7644.8027,0.2684,true,10013.6467,104.6083,true), +"Hg214" => AMEdata(7724,2,false,4501,500,false), [80,134] => AMEdata(7724,2,false,4501,500,false), +"Tl214" => AMEdata(7745,1,false,3391,197,false), [81,133] => AMEdata(7745,1,false,3391,197,false), +"Pb214" => AMEdata(7772.3955,0.0092,true,5050.7390,7.0652,true), [82,132] => AMEdata(7772.3955,0.0092,true,5050.7390,7.0652,true), +"Bi214" => AMEdata(7773.4955,0.0524,true,4040.4272,12.2481,true), [83,131] => AMEdata(7773.4955,0.0524,true,4040.4272,12.2481,true), +"Po214" => AMEdata(7785.1163,0.0068,true,5887.7716,2.8269,true), [84,130] => AMEdata(7785.1163,0.0068,true,5887.7716,2.8269,true), +"At214" => AMEdata(7776.3632,0.0186,true,4870.9480,6.0109,true), [85,129] => AMEdata(7776.3632,0.0186,true,4870.9480,6.0109,true), +"Rn214" => AMEdata(7777.1023,0.0429,true,6695.0333,9.6509,true), [86,128] => AMEdata(7777.1023,0.0429,true,6695.0333,9.6509,true), +"Fr214" => AMEdata(7757.7393,0.0398,true,5475.4457,9.6799,true), [87,127] => AMEdata(7757.7393,0.0398,true,5475.4457,9.6799,true), +"Ra214" => AMEdata(7749.1719,0.0245,true,8324.1349,11.1331,true), [88,126] => AMEdata(7749.1719,0.0245,true,8324.1349,11.1331,true), +"Ac214" => AMEdata(7715.8874,0.0633,true,7779.0758,17.8427,true), [89,125] => AMEdata(7715.8874,0.0633,true,7779.0758,17.8427,true), +"Th214" => AMEdata(7692.3173,0.0498,true,9496.4940,14.0753,true), [90,124] => AMEdata(7692.3173,0.0498,true,9496.4940,14.0753,true), +"Pa214" => AMEdata(7647.7037,0.3795,true,8265.6176,99.3133,true), [91,123] => AMEdata(7647.7037,0.3795,true,8265.6176,99.3133,true), +"Hg215" => AMEdata(7701,2,false,2732,565,false), [80,135] => AMEdata(7701,2,false,2732,565,false), +"Tl215" => AMEdata(7730,1,false,4506,358,false), [81,134] => AMEdata(7730,1,false,4506,358,false), +"Pb215" => AMEdata(7752.7381,0.2450,true,3546.0546,52.7223,true), [82,133] => AMEdata(7752.7381,0.2450,true,3546.0546,52.7223,true), +"Bi215" => AMEdata(7761.7177,0.0262,true,5241.2663,12.5070,true), [83,132] => AMEdata(7761.7177,0.0262,true,5241.2663,12.5070,true), +"Po215" => AMEdata(7768.1768,0.0099,true,4143.1164,2.4554,true), [84,131] => AMEdata(7768.1768,0.0099,true,4143.1164,2.4554,true), +"At215" => AMEdata(7767.8627,0.0308,true,5948.7500,7.6202,true), [85,130] => AMEdata(7767.8627,0.0308,true,5948.7500,7.6202,true), +"Rn215" => AMEdata(7763.8164,0.0283,true,4920.6440,10.9029,true), [86,129] => AMEdata(7763.8164,0.0283,true,4920.6440,10.9029,true), +"Fr215" => AMEdata(7753.2607,0.0329,true,6794.8535,10.9506,true), [87,128] => AMEdata(7753.2607,0.0329,true,6794.8535,10.9506,true), +"Ra215" => AMEdata(7739.3249,0.0335,true,5632.0637,8.8906,true), [88,127] => AMEdata(7739.3249,0.0335,true,5632.0637,8.8906,true), +"Ac215" => AMEdata(7719.4137,0.0577,true,8474.0396,18.3558,true), [89,126] => AMEdata(7719.4137,0.0577,true,8474.0396,18.3558,true), +"Th215" => AMEdata(7693.0266,0.0295,true,7844.8162,12.4010,true), [90,125] => AMEdata(7693.0266,0.0295,true,7844.8162,12.4010,true), +"Pa215" => AMEdata(7657.3733,0.3835,true,9726.6755,115.7273,true), [91,124] => AMEdata(7657.3733,0.3835,true,9726.6755,115.7273,true), +"U215" => AMEdata(7620.7821,0.4844,true,NaN ,NaN ,true), [92,123] => AMEdata(7620.7821,0.4844,true,NaN ,NaN ,true), +"Hg216" => AMEdata(7685,2,false,4261,565,false), [80,136] => AMEdata(7685,2,false,4261,565,false), +"Tl216" => AMEdata(7709,1,false,3231,424,false), [81,135] => AMEdata(7709,1,false,3231,424,false), +"Pb216" => AMEdata(7740,1,false,4904,207,false), [82,134] => AMEdata(7740,1,false,4904,207,false), +"Bi216" => AMEdata(7743.4996,0.0518,true,3826.6022,12.5129,true), [83,133] => AMEdata(7743.4996,0.0518,true,3826.6022,12.5129,true), +"Po216" => AMEdata(7758.8205,0.0084,true,5747.2116,2.2940,true), [84,132] => AMEdata(7758.8205,0.0084,true,5747.2116,2.2940,true), +"At216" => AMEdata(7753.0024,0.0166,true,4558.0565,7.4176,true), [85,131] => AMEdata(7753.0024,0.0166,true,4558.0565,7.4176,true), +"Rn216" => AMEdata(7758.6553,0.0267,true,6649.0156,8.2301,true), [86,130] => AMEdata(7758.6553,0.0267,true,6649.0156,8.2301,true), +"Fr216" => AMEdata(7742.4513,0.0193,true,5418.4334,7.9778,true), [87,129] => AMEdata(7742.4513,0.0193,true,5418.4334,7.9778,true), +"Ra216" => AMEdata(7737.3458,0.0371,true,7311.8466,10.6514,true), [88,128] => AMEdata(7737.3458,0.0371,true,7311.8466,10.6514,true), +"Ac216" => AMEdata(7711.2319,0.0427,true,5952.1319,15.4563,true), [89,127] => AMEdata(7711.2319,0.0427,true,5952.1319,15.4563,true), +"Th216" => AMEdata(7697.6617,0.0514,true,8694.2146,12.7841,true), [90,126] => AMEdata(7697.6617,0.0514,true,8694.2146,12.7841,true), +"Pa216" => AMEdata(7659.2006,0.1141,true,8052.0568,86.0552,true), [91,125] => AMEdata(7659.2006,0.1141,true,8052.0568,86.0552,true), +"U216" => AMEdata(7631.3072,0.1301,true,9894.2007,107.8586,true), [92,124] => AMEdata(7631.3072,0.1301,true,9894.2007,107.8586,true), +"Tl217" => AMEdata(7693,2,false,4282,500,false), [81,136] => AMEdata(7693,2,false,4282,500,false), +"Pb217" => AMEdata(7719,1,false,3321,361,false), [82,135] => AMEdata(7719,1,false,3321,361,false), +"Bi217" => AMEdata(7731.8491,0.0816,true,5215.3432,20.9327,true), [83,134] => AMEdata(7731.8491,0.0816,true,5215.3432,20.9327,true), +"Po217" => AMEdata(7741.3614,0.0302,true,3970.2015,6.6259,true), [84,133] => AMEdata(7741.3614,0.0302,true,3970.2015,6.6259,true), +"At217" => AMEdata(7744.6172,0.0230,true,5933.3980,6.0287,true), [85,132] => AMEdata(7744.6172,0.0230,true,5933.3980,6.0287,true), +"Rn217" => AMEdata(7744.4037,0.0193,true,4666.0643,6.9598,true), [86,131] => AMEdata(7744.4037,0.0193,true,4666.0643,6.9598,true), +"Fr217" => AMEdata(7737.7750,0.0301,true,6727.6772,7.5063,true), [87,130] => AMEdata(7737.7750,0.0301,true,6727.6772,7.5063,true), +"Ra217" => AMEdata(7726.9122,0.0325,true,5473.2485,10.5472,true), [88,129] => AMEdata(7726.9122,0.0325,true,5473.2485,10.5472,true), +"Ac217" => AMEdata(7710.3448,0.0517,true,7518.7333,14.5299,true), [89,128] => AMEdata(7710.3448,0.0517,true,7518.7333,14.5299,true), +"Th217" => AMEdata(7690.5945,0.0489,true,6164.0749,15.3576,true), [90,127] => AMEdata(7690.5945,0.0489,true,6164.0749,15.3576,true), +"Pa217" => AMEdata(7664.6438,0.0576,true,8840.3684,27.6346,true), [91,126] => AMEdata(7664.6438,0.0576,true,8840.3684,27.6346,true), +"U217" => AMEdata(7634,0,false,8167,85,false), [92,125] => AMEdata(7634,0,false,8167,85,false), +"Tl218" => AMEdata(7672,2,false,3021,565,false), [81,137] => AMEdata(7672,2,false,3021,565,false), +"Pb218" => AMEdata(7705,1,false,4702,424,false), [82,136] => AMEdata(7705,1,false,4702,424,false), +"Bi218" => AMEdata(7712.8280,0.1239,true,3585.2425,32.2948,true), [83,135] => AMEdata(7712.8280,0.1239,true,3585.2425,32.2948,true), +"Po218" => AMEdata(7731.5300,0.0090,true,5598.1188,6.6612,true), [84,134] => AMEdata(7731.5300,0.0090,true,5598.1188,6.6612,true), +"At218" => AMEdata(7729.1175,0.0528,true,4365.6980,12.4860,true), [85,133] => AMEdata(7729.1175,0.0528,true,4365.6980,12.4860,true), +"Rn218" => AMEdata(7738.7527,0.0106,true,6512.4708,4.4364,true), [86,132] => AMEdata(7738.7527,0.0106,true,6512.4708,4.4364,true), +"Fr218" => AMEdata(7726.7143,0.0194,true,5326.5408,7.5410,true), [87,131] => AMEdata(7726.7143,0.0194,true,5326.5408,7.5410,true), +"Ra218" => AMEdata(7725.0241,0.0450,true,7315.2974,11.9671,true), [88,130] => AMEdata(7725.0241,0.0450,true,7315.2974,11.9671,true), +"Ac218" => AMEdata(7702.1450,0.2643,true,5922.7941,58.6903,true), [89,129] => AMEdata(7702.1450,0.2643,true,5922.7941,58.6903,true), +"Th218" => AMEdata(7691.6026,0.0482,true,7910.3513,14.9407,true), [90,128] => AMEdata(7691.6026,0.0482,true,7910.3513,14.9407,true), +"Pa218" => AMEdata(7659.1935,0.0819,true,6476.4981,21.7566,true), [91,127] => AMEdata(7659.1935,0.0819,true,6476.4981,21.7566,true), +"U218" => AMEdata(7640.7191,0.0629,true,9147,82,false), [92,126] => AMEdata(7640.7191,0.0629,true,9147,82,false), +"Pb219" => AMEdata(7684,2,false,3081,500,false), [82,137] => AMEdata(7684,2,false,3081,500,false), +"Bi219" => AMEdata(7700,1,false,4968,202,false), [83,136] => AMEdata(7700,1,false,4968,202,false), +"Po219" => AMEdata(7713.3340,0.0723,true,3746.6091,15.9571,true), [84,135] => AMEdata(7713.3340,0.0723,true,3746.6091,15.9571,true), +"At219" => AMEdata(7720.1970,0.0148,true,5775.5152,11.9105,true), [85,134] => AMEdata(7720.1970,0.0148,true,5775.5152,11.9105,true), +"Rn219" => AMEdata(7723.7784,0.0096,true,4459.3941,3.0210,true), [86,133] => AMEdata(7723.7784,0.0096,true,4459.3941,3.0210,true), +"Fr219" => AMEdata(7721.1759,0.0314,true,6513.8192,7.9664,true), [87,132] => AMEdata(7721.1759,0.0314,true,6513.8192,7.9664,true), +"Ra219" => AMEdata(7714.0560,0.0311,true,5323.0217,11.8317,true), [88,131] => AMEdata(7714.0560,0.0311,true,5323.0217,11.8317,true), +"Ac219" => AMEdata(7700.5489,0.2351,true,7352.6098,77.2462,true), [89,130] => AMEdata(7700.5489,0.2351,true,7352.6098,77.2462,true), +"Th219" => AMEdata(7683.7655,0.2578,true,5975.2850,57.4273,true), [90,129] => AMEdata(7683.7655,0.2578,true,5975.2850,57.4273,true), +"Pa219" => AMEdata(7661.3783,0.3183,true,8137.6627,71.9486,true), [91,128] => AMEdata(7661.3783,0.3183,true,8137.6627,71.9486,true), +"U219" => AMEdata(7636.2867,0.0609,true,6670.0197,19.1308,true), [92,127] => AMEdata(7636.2867,0.0609,true,6670.0197,19.1308,true), +"Np219" => AMEdata(7604.6732,0.4199,true,NaN ,NaN ,true), [93,126] => AMEdata(7604.6732,0.4199,true,NaN ,NaN ,true), +"Pb220" => AMEdata(7670,2,false,4561,565,false), [82,138] => AMEdata(7670,2,false,4561,565,false), +"Bi220" => AMEdata(7681,1,false,3432,361,false), [83,137] => AMEdata(7681,1,false,3432,361,false), +"Po220" => AMEdata(7703.2244,0.0804,true,5489.2164,23.7485,true), [84,136] => AMEdata(7703.2244,0.0804,true,5489.2164,23.7485,true), +"At220" => AMEdata(7703.7033,0.0635,true,4091.5908,14.3424,true), [85,135] => AMEdata(7703.7033,0.0635,true,4091.5908,14.3424,true), +"Rn220" => AMEdata(7717.2552,0.0082,true,6288.6620,2.2734,true), [86,134] => AMEdata(7717.2552,0.0082,true,6288.6620,2.2734,true), +"Fr220" => AMEdata(7709.7430,0.0183,true,5205.9252,7.8607,true), [87,133] => AMEdata(7709.7430,0.0183,true,5205.9252,7.8607,true), +"Ra220" => AMEdata(7711.6879,0.0345,true,7193.0796,10.0740,true), [88,132] => AMEdata(7711.6879,0.0345,true,7193.0796,10.0740,true), +"Ac220" => AMEdata(7692.3515,0.0279,true,5897.1161,51.8053,true), [89,131] => AMEdata(7692.3515,0.0279,true,5897.1161,51.8053,true), +"Th220" => AMEdata(7684.4964,0.0622,true,7844.5604,58.0735,true), [90,130] => AMEdata(7684.4964,0.0622,true,7844.5604,58.0735,true), +"Pa220" => AMEdata(7655.5364,0.0666,true,6376.1443,71.2272,true), [91,129] => AMEdata(7655.5364,0.0666,true,6376.1443,71.2272,true), +"U220" => AMEdata(7640,0,false,8354,101,false), [92,128] => AMEdata(7640,0,false,8354,101,false), +"Np220" => AMEdata(7602.0758,0.1396,true,7033.2467,96.9631,true), [93,127] => AMEdata(7602.0758,0.1396,true,7033.2467,96.9631,true), +"Bi221" => AMEdata(7668,1,false,4831,424,false), [83,138] => AMEdata(7668,1,false,4831,424,false), +"Po221" => AMEdata(7684.4814,0.0885,true,3561.0236,26.3795,true), [84,137] => AMEdata(7684.4814,0.0885,true,3561.0236,26.3795,true), +"At221" => AMEdata(7694.4754,0.0632,true,5664.3373,19.7600,true), [85,136] => AMEdata(7694.4754,0.0632,true,5664.3373,19.7600,true), +"Rn221" => AMEdata(7701.3941,0.0259,true,4211.9573,5.8073,true), [86,135] => AMEdata(7701.3941,0.0259,true,4211.9573,5.8073,true), +"Fr221" => AMEdata(7703.2572,0.0221,true,6276.3989,6.2181,true), [87,134] => AMEdata(7703.2572,0.0221,true,6276.3989,6.2181,true), +"Ra221" => AMEdata(7701.1352,0.0210,true,5379.5324,8.7557,true), [88,133] => AMEdata(7701.1352,0.0210,true,5379.5324,8.7557,true), +"Ac221" => AMEdata(7690.5039,0.2575,true,7284.0249,57.1978,true), [89,132] => AMEdata(7690.5039,0.2575,true,7284.0249,57.1978,true), +"Th221" => AMEdata(7676.0640,0.0362,true,5820.9300,15.7719,true), [90,131] => AMEdata(7676.0640,0.0362,true,5820.9300,15.7719,true), +"Pa221" => AMEdata(7656.9809,0.2687,true,7974.7783,61.1613,true), [91,130] => AMEdata(7656.9809,0.2687,true,7974.7783,61.1613,true), +"U221" => AMEdata(7634.6849,0.3264,true,6565,124,false), [92,129] => AMEdata(7634.6849,0.3264,true,6565,124,false), +"Np221" => AMEdata(7607,1,false,8636,203,false), [93,128] => AMEdata(7607,1,false,8636,203,false), +"Pu221" => AMEdata(7576,1,false,NaN ,NaN ,true), [94,127] => AMEdata(7576,1,false,NaN ,NaN ,true), +"Bi222" => AMEdata(7648,1,false,3322,424,false), [83,139] => AMEdata(7648,1,false,3322,424,false), +"Po222" => AMEdata(7674.0054,0.1804,true,5358.8072,44.5757,true), [84,138] => AMEdata(7674.0054,0.1804,true,5358.8072,44.5757,true), +"At222" => AMEdata(7677.3878,0.0713,true,3901.0190,21.1184,true), [85,137] => AMEdata(7677.3878,0.0713,true,3901.0190,21.1184,true), +"Rn222" => AMEdata(7694.4991,0.0088,true,6170.7153,5.8402,true), [86,136] => AMEdata(7694.4991,0.0088,true,6170.7153,5.8402,true), +"Fr222" => AMEdata(7690.9474,0.0336,true,4970.4660,8.9110,true), [87,135] => AMEdata(7690.9474,0.0336,true,4970.4660,8.9110,true), +"Ra222" => AMEdata(7696.6931,0.0201,true,6714.9899,6.2331,true), [88,134] => AMEdata(7696.6931,0.0201,true,6714.9899,6.2331,true), +"Ac222" => AMEdata(7682.8015,0.0212,true,5980.5691,57.0624,true), [89,133] => AMEdata(7682.8015,0.0212,true,5980.5691,57.0624,true), +"Th222" => AMEdata(7676.6592,0.0460,true,7808.2050,12.8705,true), [90,132] => AMEdata(7676.6592,0.0460,true,7808.2050,12.8705,true), +"Pa222" => AMEdata(7651.2373,0.3901,true,6381.8941,105.0026,true), [91,131] => AMEdata(7651.2373,0.3901,true,6381.8941,105.0026,true), +"U222" => AMEdata(7637.7651,0.2342,true,8318.4802,88.9202,true), [92,130] => AMEdata(7637.7651,0.2342,true,8318.4802,88.9202,true), +"Np222" => AMEdata(7602.7013,0.1714,true,6707,204,false), [93,129] => AMEdata(7602.7013,0.1714,true,6707,204,false), +"Pu222" => AMEdata(7582,1,false,8941,424,false), [94,128] => AMEdata(7582,1,false,8941,424,false), +"Bi223" => AMEdata(7636,2,false,4781,500,false), [83,140] => AMEdata(7636,2,false,4781,500,false), +"Po223" => AMEdata(7655,1,false,3479,200,false), [84,139] => AMEdata(7655,1,false,3479,200,false), +"At223" => AMEdata(7668.0557,0.0627,true,5596.3382,21.1184,true), [85,138] => AMEdata(7668.0557,0.0627,true,5596.3382,21.1184,true), +"Rn223" => AMEdata(7678.1720,0.0351,true,4053.5366,8.0599,true), [86,137] => AMEdata(7678.1720,0.0351,true,4053.5366,8.0599,true), +"Fr223" => AMEdata(7683.6655,0.0087,true,6067.0918,7.6981,true), [87,136] => AMEdata(7683.6655,0.0087,true,6067.0918,7.6981,true), +"Ra223" => AMEdata(7685.3101,0.0094,true,5158.2782,4.7922,true), [88,135] => AMEdata(7685.3101,0.0094,true,5158.2782,4.7922,true), +"Ac223" => AMEdata(7679.1479,0.0312,true,6868.0606,8.2833,true), [89,134] => AMEdata(7679.1479,0.0312,true,6868.0606,8.2833,true), +"Th223" => AMEdata(7668.6426,0.0356,true,5888.9550,12.8389,true), [90,133] => AMEdata(7668.6426,0.0356,true,5888.9550,12.8389,true), +"Pa223" => AMEdata(7651.8957,0.3392,true,7798.0646,114.9703,true), [91,132] => AMEdata(7651.8957,0.3392,true,7798.0646,114.9703,true), +"U223" => AMEdata(7631.7611,0.2648,true,6298.8738,78.6787,true), [92,131] => AMEdata(7631.7611,0.2648,true,6298.8738,78.6787,true), +"Np223" => AMEdata(7607.5654,0.3716,true,8687.3764,91.1786,true), [93,130] => AMEdata(7607.5654,0.3716,true,8687.3764,91.1786,true), +"Pu223" => AMEdata(7580,1,false,7010,424,false), [94,129] => AMEdata(7580,1,false,7010,424,false), +"Am223" => AMEdata(7547,1,false,NaN ,NaN ,true), [95,128] => AMEdata(7547,1,false,NaN ,NaN ,true), +"Bi224" => AMEdata(7616,2,false,3242,565,false), [83,141] => AMEdata(7616,2,false,3242,565,false), +"Po224" => AMEdata(7644,1,false,5240,277,false), [84,140] => AMEdata(7644,1,false,5240,277,false), +"At224" => AMEdata(7650.7354,0.0998,true,3788.3082,26.3631,true), [85,139] => AMEdata(7650.7354,0.0998,true,3788.3082,26.3631,true), +"Rn224" => AMEdata(7670.7514,0.0438,true,6015.9581,12.5501,true), [86,138] => AMEdata(7670.7514,0.0438,true,6015.9581,12.5501,true), +"Fr224" => AMEdata(7670.3680,0.0499,true,4705.0330,11.3435,true), [87,137] => AMEdata(7670.3680,0.0499,true,4705.0330,11.3435,true), +"Ra224" => AMEdata(7679.9236,0.0081,true,6478.7305,2.2609,true), [88,136] => AMEdata(7679.9236,0.0081,true,6478.7305,2.2609,true), +"Ac224" => AMEdata(7670.1438,0.0183,true,5662.2252,7.9549,true), [89,135] => AMEdata(7670.1438,0.0183,true,5662.2252,7.9549,true), +"Th224" => AMEdata(7667.7162,0.0429,true,7461.1394,12.3576,true), [90,134] => AMEdata(7667.7162,0.0429,true,7461.1394,12.3576,true), +"Pa224" => AMEdata(7646.9612,0.0339,true,6546.5814,75.9868,true), [91,133] => AMEdata(7646.9612,0.0339,true,6546.5814,75.9868,true), +"U224" => AMEdata(7635.0742,0.0681,true,8373.9058,60.9737,true), [92,132] => AMEdata(7635.0742,0.0681,true,8373.9058,60.9737,true), +"Np224" => AMEdata(7603.5032,0.1291,true,6697.6533,87.7652,true), [93,131] => AMEdata(7603.5032,0.1291,true,6697.6533,87.7652,true), +"Pu224" => AMEdata(7586,1,false,8912,424,false), [94,130] => AMEdata(7586,1,false,8912,424,false), +"Am224" => AMEdata(7546,2,false,7511,500,false), [95,129] => AMEdata(7546,2,false,7511,500,false), +"Po225" => AMEdata(7626,1,false,3402,358,false), [84,141] => AMEdata(7626,1,false,3402,358,false), +"At225" => AMEdata(7641,1,false,5483,301,false), [85,140] => AMEdata(7641,1,false,5483,301,false), +"Rn225" => AMEdata(7654.3581,0.0495,true,3982.2733,14.8462,true), [86,139] => AMEdata(7654.3581,0.0495,true,3982.2733,14.8462,true), +"Fr225" => AMEdata(7662.9412,0.0532,true,5999.3305,16.3754,true), [87,138] => AMEdata(7662.9412,0.0532,true,5999.3305,16.3754,true), +"Ra225" => AMEdata(7667.5866,0.0115,true,4904.1070,2.7922,true), [88,137] => AMEdata(7667.5866,0.0115,true,4904.1070,2.7922,true), +"Ac225" => AMEdata(7665.6906,0.0211,true,6668.1608,6.1585,true), [89,136] => AMEdata(7665.6906,0.0211,true,6668.1608,6.1585,true), +"Th225" => AMEdata(7659.2229,0.0226,true,5756.7058,10.7574,true), [90,135] => AMEdata(7659.2229,0.0226,true,5756.7058,10.7574,true), +"Pa225" => AMEdata(7646.6504,0.3639,true,7577.0291,82.1947,true), [91,134] => AMEdata(7646.6504,0.3639,true,7577.0291,82.1947,true), +"U225" => AMEdata(7629.7717,0.0442,true,6442.0074,18.1413,true), [92,133] => AMEdata(7629.7717,0.0442,true,6442.0074,18.1413,true), +"Np225" => AMEdata(7607.4231,0.4072,true,8485.4677,96.0753,true), [93,132] => AMEdata(7607.4231,0.4072,true,8485.4677,96.0753,true), +"Pu225" => AMEdata(7583,1,false,7051,424,false), [94,131] => AMEdata(7583,1,false,7051,424,false), +"Am225" => AMEdata(7553,2,false,8941,565,false), [95,130] => AMEdata(7553,2,false,8941,565,false), +"Po226" => AMEdata(7614,2,false,5103,500,false), [84,142] => AMEdata(7614,2,false,5103,500,false), +"At226" => AMEdata(7624,1,false,3711,424,false), [85,141] => AMEdata(7624,1,false,3711,424,false), +"Rn226" => AMEdata(7646.4108,0.0464,true,5858.2675,15.2924,true), [86,140] => AMEdata(7646.4108,0.0464,true,5858.2675,15.2924,true), +"Fr226" => AMEdata(7648.3768,0.0276,true,4371.3805,13.4916,true), [87,139] => AMEdata(7648.3768,0.0276,true,4371.3805,13.4916,true), +"Ra226" => AMEdata(7661.9636,0.0085,true,6396.7859,2.8511,true), [88,138] => AMEdata(7661.9636,0.0085,true,6396.7859,2.8511,true), +"Ac226" => AMEdata(7655.6628,0.0137,true,5399.4221,5.5019,true), [89,137] => AMEdata(7655.6628,0.0137,true,5399.4221,5.5019,true), +"Th226" => AMEdata(7657.1195,0.0198,true,7183.8616,6.6054,true), [90,136] => AMEdata(7657.1195,0.0198,true,7183.8616,6.6054,true), +"Pa226" => AMEdata(7641.1093,0.0496,true,6394.3584,82.6084,true), [91,135] => AMEdata(7641.1093,0.0496,true,6394.3584,82.6084,true), +"U226" => AMEdata(7631.9166,0.0490,true,8114.5216,14.7859,true), [92,134] => AMEdata(7631.9166,0.0490,true,8114.5216,14.7859,true), +"Np226" => AMEdata(7604.1714,0.4516,true,6872.5393,137.1480,true), [93,133] => AMEdata(7604.1714,0.4516,true,6872.5393,137.1480,true), +"Pu226" => AMEdata(7588,1,false,8742,361,false), [94,132] => AMEdata(7588,1,false,8742,361,false), +"Am226" => AMEdata(7552,1,false,7492,500,false), [95,131] => AMEdata(7552,1,false,7492,500,false), +"Po227" => AMEdata(7596,2,false,3339,566,false), [84,143] => AMEdata(7596,2,false,3339,566,false), +"At227" => AMEdata(7613,1,false,5301,424,false), [85,142] => AMEdata(7613,1,false,5301,424,false), +"Rn227" => AMEdata(7630.0508,0.0621,true,3932.6771,17.5590,true), [86,141] => AMEdata(7630.0508,0.0621,true,3932.6771,17.5590,true), +"Fr227" => AMEdata(7640.7162,0.0260,true,5909.4124,8.5795,true), [87,140] => AMEdata(7640.7162,0.0260,true,5909.4124,8.5795,true), +"Ra227" => AMEdata(7648.3048,0.0086,true,4561.4300,0.2700,true), [88,139] => AMEdata(7648.3048,0.0086,true,4561.4300,0.2700,true), +"Ac227" => AMEdata(7650.7084,0.0085,true,6531.0041,3.3355,true), [89,138] => AMEdata(7650.7084,0.0085,true,6531.0041,3.3355,true), +"Th227" => AMEdata(7647.4591,0.0092,true,5464.2083,4.8141,true), [90,137] => AMEdata(7647.4591,0.0092,true,5464.2083,4.8141,true), +"Pa227" => AMEdata(7639.4945,0.0320,true,7274.5471,13.2949,true), [91,136] => AMEdata(7639.4945,0.0320,true,7274.5471,13.2949,true), +"U227" => AMEdata(7626.2918,0.0375,true,6355.0820,13.8696,true), [92,135] => AMEdata(7626.2918,0.0375,true,6355.0820,13.8696,true), +"Np227" => AMEdata(7607.2771,0.3392,true,8309.1764,127.8342,true), [93,134] => AMEdata(7607.2771,0.3392,true,8309.1764,127.8342,true), +"Pu227" => AMEdata(7585,0,false,6931,224,false), [94,133] => AMEdata(7585,0,false,6931,224,false), +"Am227" => AMEdata(7558,1,false,8861,361,false), [95,132] => AMEdata(7558,1,false,8861,361,false), +"At228" => AMEdata(7596,2,false,3622,500,false), [85,143] => AMEdata(7596,2,false,3622,500,false), +"Rn228" => AMEdata(7621.6457,0.0775,true,5713.6863,22.6061,true), [86,142] => AMEdata(7621.6457,0.0775,true,5713.6863,22.6061,true), +"Fr228" => AMEdata(7626.3689,0.0295,true,4369.5420,8.9502,true), [87,141] => AMEdata(7626.3689,0.0295,true,4369.5420,8.9502,true), +"Ra228" => AMEdata(7642.4289,0.0088,true,6308.5876,2.3347,true), [88,140] => AMEdata(7642.4289,0.0088,true,6308.5876,2.3347,true), +"Ac228" => AMEdata(7639.1973,0.0092,true,5026.1790,2.4243,true), [89,139] => AMEdata(7639.1973,0.0092,true,5026.1790,2.4243,true), +"Th228" => AMEdata(7645.0807,0.0079,true,7105.1775,2.2521,true), [90,138] => AMEdata(7645.0807,0.0079,true,7105.1775,2.2521,true), +"Pa228" => AMEdata(7632.2076,0.0190,true,5978.0899,8.3605,true), [91,137] => AMEdata(7632.2076,0.0190,true,5978.0899,8.3605,true), +"U228" => AMEdata(7627.4763,0.0591,true,7896.3508,15.8542,true), [92,136] => AMEdata(7627.4763,0.0591,true,7896.3508,15.8542,true), +"Np228" => AMEdata(7604,0,false,6825,126,false), [93,135] => AMEdata(7604,0,false,6825,126,false), +"Pu228" => AMEdata(7590.4039,0.1024,true,8733,102,false), [94,134] => AMEdata(7590.4039,0.1024,true,8733,102,false), +"Am228" => AMEdata(7557,1,false,7402,283,false), [95,133] => AMEdata(7557,1,false,7402,283,false), +"At229" => AMEdata(7585,2,false,5062,565,false), [85,144] => AMEdata(7585,2,false,5062,565,false), +"Rn229" => AMEdata(7605.6227,0.0569,true,3952.3845,21.9671,true), [86,143] => AMEdata(7605.6227,0.0569,true,3952.3845,21.9671,true), +"Fr229" => AMEdata(7618.3380,0.0218,true,5787.2858,8.3860,true), [87,142] => AMEdata(7618.3380,0.0218,true,5787.2858,8.3860,true), +"Ra229" => AMEdata(7628.4862,0.0674,true,4449.5495,15.5692,true), [88,141] => AMEdata(7628.4862,0.0674,true,4449.5495,15.5692,true), +"Ac229" => AMEdata(7633.2446,0.0529,true,6276.0358,12.2890,true), [89,140] => AMEdata(7633.2446,0.0529,true,6276.0358,12.2890,true), +"Th229" => AMEdata(7634.6510,0.0105,true,5256.7004,2.6090,true), [90,139] => AMEdata(7634.6510,0.0105,true,5256.7004,2.6090,true), +"Pa229" => AMEdata(7629.8752,0.0143,true,7098.0687,5.3116,true), [91,138] => AMEdata(7629.8752,0.0143,true,7098.0687,5.3116,true), +"U229" => AMEdata(7620.7218,0.0259,true,6080.6990,14.6412,true), [92,137] => AMEdata(7620.7218,0.0259,true,6080.6990,14.6412,true), +"Np229" => AMEdata(7605.9921,0.4418,true,8095,142,false), [93,136] => AMEdata(7605.9921,0.4418,true,8095,142,false), +"Pu229" => AMEdata(7586.8834,0.2648,true,6784.2032,64.9558,true), [94,135] => AMEdata(7586.8834,0.2648,true,6784.2032,64.9558,true), +"Am229" => AMEdata(7562.5697,0.4644,true,8741,227,false), [95,134] => AMEdata(7562.5697,0.4644,true,8741,227,false), +"Rn230" => AMEdata(7595,1,false,5264,201,false), [86,144] => AMEdata(7595,1,false,5264,201,false), +"Fr230" => AMEdata(7603.7052,0.0284,true,4252.8029,8.2341,true), [87,143] => AMEdata(7603.7052,0.0284,true,4252.8029,8.2341,true), +"Ra230" => AMEdata(7621.9144,0.0448,true,6116.9749,18.5589,true), [88,142] => AMEdata(7621.9144,0.0448,true,6116.9749,18.5589,true), +"Ac230" => AMEdata(7621.4604,0.0689,true,4922.8680,19.9348,true), [89,141] => AMEdata(7621.4604,0.0689,true,4922.8680,19.9348,true), +"Th230" => AMEdata(7630.9974,0.0053,true,6794.3235,2.2089,true), [90,140] => AMEdata(7630.9974,0.0053,true,6794.3235,2.2089,true), +"Pa230" => AMEdata(7621.8958,0.0132,true,5794.6232,4.2208,true), [91,139] => AMEdata(7621.8958,0.0132,true,5794.6232,4.2208,true), +"U230" => AMEdata(7620.9227,0.0196,true,7666.9211,7.2944,true), [92,138] => AMEdata(7620.9227,0.0196,true,7666.9211,7.2944,true), +"Np230" => AMEdata(7601.7751,0.2392,true,6636.0801,115.1469,true), [93,137] => AMEdata(7601.7751,0.2392,true,6636.0801,115.1469,true), +"Pu230" => AMEdata(7591.0016,0.0628,true,8534.0720,62.3108,true), [94,136] => AMEdata(7591.0016,0.0628,true,8534.0720,62.3108,true), +"Am230" => AMEdata(7562,1,false,7380,178,false), [95,135] => AMEdata(7562,1,false,7380,178,false), +"Rn231" => AMEdata(7579,1,false,3691,361,false), [86,145] => AMEdata(7579,1,false,3691,361,false), +"Fr231" => AMEdata(7594.5009,0.0335,true,5477.5117,10.1274,true), [87,144] => AMEdata(7594.5009,0.0335,true,5477.5117,10.1274,true), +"Ra231" => AMEdata(7607.8418,0.0492,true,4371.1358,15.3390,true), [88,143] => AMEdata(7607.8418,0.0492,true,4371.1358,15.3390,true), +"Ac231" => AMEdata(7615.0768,0.0565,true,6146.8512,20.5140,true), [89,142] => AMEdata(7615.0768,0.0565,true,6146.8512,20.5140,true), +"Th231" => AMEdata(7620.1188,0.0053,true,5118.0192,0.1981,true), [90,141] => AMEdata(7620.1188,0.0053,true,5118.0192,0.1981,true), +"Pa231" => AMEdata(7618.4267,0.0077,true,6820.5232,3.1819,true), [91,140] => AMEdata(7618.4267,0.0077,true,6820.5232,3.1819,true), +"U231" => AMEdata(7613.3879,0.0116,true,5880.3832,5.1184,true), [92,139] => AMEdata(7613.3879,0.0116,true,5880.3832,5.1184,true), +"Np231" => AMEdata(7602.1321,0.2214,true,7684.2471,75.1050,true), [93,138] => AMEdata(7602.1321,0.2214,true,7684.2471,75.1050,true), +"Pu231" => AMEdata(7587.1224,0.0955,true,6694.9109,26.3229,true), [94,137] => AMEdata(7587.1224,0.0955,true,6694.9109,26.3229,true), +"Am231" => AMEdata(7566,1,false,8533,332,false), [95,136] => AMEdata(7566,1,false,8533,332,false), +"Cm231" => AMEdata(7542,1,false,NaN ,NaN ,true), [96,135] => AMEdata(7542,1,false,NaN ,NaN ,true), +"Fr232" => AMEdata(7579.3481,0.0602,true,4079.0586,15.9688,true), [87,145] => AMEdata(7579.3481,0.0602,true,4079.0586,15.9688,true), +"Ra232" => AMEdata(7600.0099,0.0394,true,5790.8509,14.5950,true), [88,144] => AMEdata(7600.0099,0.0394,true,5790.8509,14.5950,true), +"Ac232" => AMEdata(7602.4245,0.0562,true,4679.7480,18.4426,true), [89,143] => AMEdata(7602.4245,0.0562,true,4679.7480,18.4426,true), +"Th232" => AMEdata(7615.0338,0.0061,true,6440.4187,1.0715,true), [90,142] => AMEdata(7615.0338,0.0061,true,6440.4187,1.0715,true), +"Pa232" => AMEdata(7609.5072,0.0330,true,5549.1072,7.6800,true), [91,141] => AMEdata(7609.5072,0.0330,true,5549.1072,7.6800,true), +"U232" => AMEdata(7611.8984,0.0078,true,7267.8244,2.8016,true), [92,140] => AMEdata(7611.8984,0.0078,true,7267.8244,2.8016,true), +"Np232" => AMEdata(7597,0,false,6336,112,false), [93,139] => AMEdata(7597,0,false,6336,112,false), +"Pu232" => AMEdata(7588.9839,0.0728,true,8018.9803,27.7335,true), [94,138] => AMEdata(7588.9839,0.0728,true,8018.9803,27.7335,true), +"Am232" => AMEdata(7564,1,false,7062,424,false), [95,137] => AMEdata(7564,1,false,7062,424,false), +"Cm232" => AMEdata(7548,1,false,9008,361,false), [96,136] => AMEdata(7548,1,false,9008,361,false), +"Fr233" => AMEdata(7569.2398,0.0840,true,5224.1000,24.0390,true), [87,146] => AMEdata(7569.2398,0.0840,true,5224.1000,24.0390,true), +"Ra233" => AMEdata(7585.5644,0.0369,true,4234.2115,12.5596,true), [88,145] => AMEdata(7585.5644,0.0369,true,4234.2115,12.5596,true), +"Ac233" => AMEdata(7595.1939,0.0560,true,5917.7037,18.4426,true), [89,144] => AMEdata(7595.1939,0.0560,true,5917.7037,18.4426,true), +"Th233" => AMEdata(7602.8937,0.0061,true,4786.3856,0.0928,true), [90,143] => AMEdata(7602.8937,0.0061,true,4786.3856,0.0928,true), +"Pa233" => AMEdata(7604.8675,0.0057,true,6528.4564,7.6442,true), [91,142] => AMEdata(7604.8675,0.0057,true,6528.4564,7.6442,true), +"U233" => AMEdata(7603.9574,0.0097,true,5761.6522,2.4922,true), [92,141] => AMEdata(7603.9574,0.0097,true,5761.6522,2.4922,true), +"Np233" => AMEdata(7596.1816,0.2188,true,7482,112,false), [93,140] => AMEdata(7596.1816,0.2188,true,7482,112,false), +"Pu233" => AMEdata(7583.7968,0.2325,true,6380.3971,56.7266,true), [94,139] => AMEdata(7583.7968,0.2325,true,6380.3971,56.7266,true), +"Am233" => AMEdata(7567,0,false,8206,321,false), [95,138] => AMEdata(7567,0,false,8206,321,false), +"Cm233" => AMEdata(7546.0020,0.3480,true,7111,217,false), [96,137] => AMEdata(7546.0020,0.3480,true,7111,217,false), +"Bk233" => AMEdata(7519,1,false,NaN ,NaN ,true), [97,136] => AMEdata(7519,1,false,NaN ,NaN ,true), +"Ra234" => AMEdata(7576.5439,0.0358,true,5474.7506,12.0120,true), [88,146] => AMEdata(7576.5439,0.0358,true,5474.7506,12.0120,true), +"Ac234" => AMEdata(7582.1297,0.0597,true,4538.1609,19.1127,true), [89,145] => AMEdata(7582.1297,0.0597,true,4538.1609,19.1127,true), +"Th234" => AMEdata(7596.8557,0.0111,true,6190.0023,2.5741,true), [90,144] => AMEdata(7596.8557,0.0111,true,6190.0023,2.5741,true), +"Pa234" => AMEdata(7594.6837,0.0175,true,5221.8585,4.0585,true), [91,143] => AMEdata(7594.6837,0.0175,true,5221.8585,4.0585,true), +"U234" => AMEdata(7600.7160,0.0048,true,6845.4697,2.0011,true), [92,142] => AMEdata(7600.7160,0.0048,true,6845.4697,2.0011,true), +"Np234" => AMEdata(7589.6382,0.0359,true,6065.0433,51.6466,true), [93,141] => AMEdata(7589.6382,0.0359,true,6065.0433,51.6466,true), +"Pu234" => AMEdata(7584.6061,0.0291,true,7773.1673,54.5810,true), [94,140] => AMEdata(7584.6061,0.0291,true,7773.1673,54.5810,true), +"Am234" => AMEdata(7564,1,false,6895,196,false), [95,139] => AMEdata(7564,1,false,6895,196,false), +"Cm234" => AMEdata(7550.6868,0.0730,true,8642.2466,82.8580,true), [96,138] => AMEdata(7550.6868,0.0730,true,8642.2466,82.8580,true), +"Bk234" => AMEdata(7519,1,false,7447,278,false), [97,137] => AMEdata(7519,1,false,7447,278,false), +"Ra235" => AMEdata(7561,1,false,3872,300,false), [88,147] => AMEdata(7561,1,false,3872,300,false), +"Ac235" => AMEdata(7573.5051,0.0595,true,5555.3525,19.7600,true), [89,146] => AMEdata(7573.5051,0.0595,true,5555.3525,19.7600,true), +"Th235" => AMEdata(7584.3862,0.0555,true,4666.5225,13.2954,true), [90,145] => AMEdata(7584.3862,0.0555,true,4666.5225,13.2954,true), +"Pa235" => AMEdata(7588.4139,0.0595,true,6121.2873,14.5599,true), [91,144] => AMEdata(7588.4139,0.0595,true,6121.2873,14.5599,true), +"U235" => AMEdata(7590.9151,0.0048,true,5297.4952,0.2319,true), [92,143] => AMEdata(7590.9151,0.0048,true,5297.4952,0.2319,true), +"Np235" => AMEdata(7587.0571,0.0059,true,6983.0794,8.3670,true), [93,142] => AMEdata(7587.0571,0.0059,true,6983.0794,8.3670,true), +"Pu235" => AMEdata(7578.8799,0.0873,true,6238.9580,21.5888,true), [94,141] => AMEdata(7578.8799,0.0873,true,6238.9580,21.5888,true), +"Am235" => AMEdata(7565.1582,0.2246,true,7908,168,false), [95,140] => AMEdata(7565.1582,0.2246,true,7908,168,false), +"Cm235" => AMEdata(7547,0,false,6780,104,false), [96,139] => AMEdata(7547,0,false,6780,104,false), +"Bk235" => AMEdata(7524,2,false,8697,429,false), [97,138] => AMEdata(7524,2,false,8697,429,false), +"Ac236" => AMEdata(7559.2423,0.1618,true,4207.4805,40.6669,true), [89,147] => AMEdata(7559.2423,0.1618,true,4207.4805,40.6669,true), +"Th236" => AMEdata(7576.9688,0.0592,true,5833.8692,19.1127,true), [90,146] => AMEdata(7576.9688,0.0592,true,5833.8692,19.1127,true), +"Pa236" => AMEdata(7577.5573,0.0592,true,5026.2638,19.7600,true), [91,145] => AMEdata(7577.5573,0.0592,true,5026.2638,19.7600,true), +"U236" => AMEdata(7586.4854,0.0047,true,6545.5184,0.2590,true), [92,144] => AMEdata(7586.4854,0.0047,true,6545.5184,0.2590,true), +"Np236" => AMEdata(7579.2148,0.2136,true,5736.2687,50.4196,true), [93,143] => AMEdata(7579.2148,0.2136,true,5736.2687,50.4196,true), +"Pu236" => AMEdata(7577.9192,0.0077,true,7352.1562,20.5391,true), [94,142] => AMEdata(7577.9192,0.0077,true,7352.1562,20.5391,true), +"Am236" => AMEdata(7561,1,false,6655,130,false), [95,141] => AMEdata(7561,1,false,6655,130,false), +"Cm236" => AMEdata(7550.3090,0.0747,true,8232,104,false), [96,140] => AMEdata(7550.3090,0.0747,true,8232,104,false), +"Bk236" => AMEdata(7523,2,false,7300,539,false), [97,139] => AMEdata(7523,2,false,7300,539,false), +"Ac237" => AMEdata(7550,2,false,5272,401,false), [89,148] => AMEdata(7550,2,false,5272,401,false), +"Th237" => AMEdata(7563.4433,0.0668,true,4371.4235,21.1184,true), [90,147] => AMEdata(7563.4433,0.0668,true,4371.4235,21.1184,true), +"Pa237" => AMEdata(7570.3847,0.0550,true,5877.6495,19.1127,true), [91,146] => AMEdata(7570.3847,0.0550,true,5877.6495,19.1127,true), +"U237" => AMEdata(7576.1026,0.0051,true,5125.7669,0.4621,true), [92,145] => AMEdata(7576.1026,0.0051,true,5125.7669,0.4621,true), +"Np237" => AMEdata(7574.9895,0.0047,true,6577.8124,50.4154,true), [93,144] => AMEdata(7574.9895,0.0047,true,6577.8124,50.4154,true), +"Pu237" => AMEdata(7570.7599,0.0072,true,5881.1640,2.0756,true), [94,143] => AMEdata(7570.7599,0.0072,true,5881.1640,2.0756,true), +"Am237" => AMEdata(7561,0,false,7542,133,false), [95,142] => AMEdata(7561,0,false,7542,133,false), +"Cm237" => AMEdata(7546.6241,0.3139,true,6676.9869,76.4446,true), [96,141] => AMEdata(7546.6241,0.3139,true,6676.9869,76.4446,true), +"Bk237" => AMEdata(7527,1,false,8403,428,false), [97,140] => AMEdata(7527,1,false,8403,428,false), +"Cf237" => AMEdata(7503.3507,0.4107,true,NaN ,NaN ,true), [98,139] => AMEdata(7503.3507,0.4107,true,NaN ,NaN ,true), +"Th238" => AMEdata(7555,1,false,5501,284,false), [90,148] => AMEdata(7555,1,false,5501,284,false), +"Pa238" => AMEdata(7558.3449,0.0665,true,4704.8984,20.5140,true), [91,147] => AMEdata(7558.3449,0.0665,true,4704.8984,20.5140,true), +"U238" => AMEdata(7570.1262,0.0063,true,6153.7190,1.2606,true), [92,146] => AMEdata(7570.1262,0.0063,true,6153.7190,1.2606,true), +"Np238" => AMEdata(7566.2220,0.0048,true,5488.3200,0.2000,true), [93,145] => AMEdata(7566.2220,0.0048,true,5488.3200,0.2000,true), +"Pu238" => AMEdata(7568.3611,0.0048,true,6999.8321,1.3459,true), [94,144] => AMEdata(7568.3611,0.0048,true,6999.8321,1.3459,true), +"Am238" => AMEdata(7555.5853,0.2475,true,6220,84,false), [95,143] => AMEdata(7555.5853,0.2475,true,6220,84,false), +"Cm238" => AMEdata(7547.9966,0.0514,true,7873.2662,75.3826,true), [96,142] => AMEdata(7547.9966,0.0514,true,7873.2662,75.3826,true), +"Bk238" => AMEdata(7525,1,false,7065,344,false), [97,141] => AMEdata(7525,1,false,7065,344,false), +"Cf238" => AMEdata(7509,1,false,8732,314,false), [98,140] => AMEdata(7509,1,false,8732,314,false), +"Th239" => AMEdata(7540,2,false,4096,490,false), [90,149] => AMEdata(7540,2,false,4096,490,false), +"Pa239" => AMEdata(7550,1,false,5628,196,false), [91,148] => AMEdata(7550,1,false,5628,196,false), +"U239" => AMEdata(7558.5624,0.0063,true,4806.3822,0.1720,true), [92,147] => AMEdata(7558.5624,0.0063,true,4806.3822,0.1720,true), +"Np239" => AMEdata(7560.5680,0.0055,true,6214.9108,0.9939,true), [93,146] => AMEdata(7560.5680,0.0055,true,6214.9108,0.9939,true), +"Pu239" => AMEdata(7560.3187,0.0047,true,5646.2465,0.3079,true), [94,145] => AMEdata(7560.3187,0.0047,true,5646.2465,0.3079,true), +"Am239" => AMEdata(7553.6891,0.0083,true,7102.3794,58.9237,true), [95,144] => AMEdata(7553.6891,0.0083,true,7102.3794,58.9237,true), +"Cm239" => AMEdata(7543.0659,0.6279,true,6369.5591,150.5640,true), [96,143] => AMEdata(7543.0659,0.6279,true,6369.5591,150.5640,true), +"Bk239" => AMEdata(7527,1,false,8038,329,false), [97,142] => AMEdata(7527,1,false,8038,329,false), +"Cf239" => AMEdata(7507,1,false,7147,321,false), [98,141] => AMEdata(7507,1,false,7147,321,false), +"Es239" => AMEdata(7481,1,false,NaN ,NaN ,true), [99,140] => AMEdata(7481,1,false,NaN ,NaN ,true), +"Pa240" => AMEdata(7537,1,false,4398,280,false), [91,149] => AMEdata(7537,1,false,4398,280,false), +"U240" => AMEdata(7551.7705,0.0106,true,5928.4888,2.8589,true), [92,148] => AMEdata(7551.7705,0.0106,true,5928.4888,2.8589,true), +"Np240" => AMEdata(7550.1743,0.0710,true,5066.0939,17.0381,true), [93,147] => AMEdata(7550.1743,0.0710,true,5066.0939,17.0381,true), +"Pu240" => AMEdata(7556.0433,0.0046,true,6534.2186,0.2311,true), [94,146] => AMEdata(7556.0433,0.0046,true,6534.2186,0.2311,true), +"Am240" => AMEdata(7547.0136,0.0576,true,5951.5686,13.8890,true), [95,145] => AMEdata(7547.0136,0.0576,true,5951.5686,13.8890,true), +"Cm240" => AMEdata(7542.8617,0.0079,true,7494.0580,150.0740,true), [96,144] => AMEdata(7542.8617,0.0079,true,7494.0580,150.0740,true), +"Bk240" => AMEdata(7523,1,false,6657,256,false), [97,143] => AMEdata(7523,1,false,6657,256,false), +"Cf240" => AMEdata(7510.2400,0.0751,true,8284,121,false), [98,142] => AMEdata(7510.2400,0.0751,true,8284,121,false), +"Es240" => AMEdata(7481,2,false,7476,473,false), [99,141] => AMEdata(7481,2,false,7476,473,false), +"Pa241" => AMEdata(7528,1,false,5341,361,false), [91,150] => AMEdata(7528,1,false,5341,361,false), +"U241" => AMEdata(7539,1,false,4590,196,false), [92,149] => AMEdata(7539,1,false,4590,196,false), +"Np241" => AMEdata(7544.0426,0.4150,true,6072.4315,101.4372,true), [93,148] => AMEdata(7544.0426,0.4150,true,6072.4315,101.4372,true), +"Pu241" => AMEdata(7546.4395,0.0046,true,5241.5220,0.0300,true), [94,147] => AMEdata(7546.4395,0.0046,true,5241.5220,0.0300,true), +"Am241" => AMEdata(7543.2795,0.0046,true,6647.0921,13.7872,true), [95,146] => AMEdata(7543.2795,0.0046,true,6647.0921,13.7872,true), +"Cm241" => AMEdata(7536.8488,0.0067,true,6093.7702,2.0909,true), [96,145] => AMEdata(7536.8488,0.0067,true,6093.7702,2.0909,true), +"Bk241" => AMEdata(7524,1,false,7755,223,false), [97,144] => AMEdata(7524,1,false,7755,223,false), +"Cf241" => AMEdata(7507,1,false,6733,168,false), [98,143] => AMEdata(7507,1,false,6733,168,false), +"Es241" => AMEdata(7485,1,false,8403,433,false), [99,142] => AMEdata(7485,1,false,8403,433,false), +"Fm241" => AMEdata(7459,1,false,NaN ,NaN ,true), [100,141] => AMEdata(7459,1,false,NaN ,NaN ,true), +"U242" => AMEdata(7532,1,false,5649,280,false), [92,150] => AMEdata(7532,1,false,5649,280,false), +"Np242" => AMEdata(7533.4042,0.8265,true,4969.5572,223.6078,true), [93,149] => AMEdata(7533.4042,0.8265,true,4969.5572,223.6078,true), +"Pu242" => AMEdata(7541.3284,0.0052,true,6309.5572,0.6814,true), [94,148] => AMEdata(7541.3284,0.0052,true,6309.5572,0.6814,true), +"Am242" => AMEdata(7534.9917,0.0046,true,5537.6400,0.1000,true), [95,147] => AMEdata(7534.9917,0.0046,true,5537.6400,0.1000,true), +"Cm242" => AMEdata(7534.5040,0.0047,true,6969.3890,1.2338,true), [96,146] => AMEdata(7534.5040,0.0047,true,6969.3890,1.2338,true), +"Bk242" => AMEdata(7519,1,false,6300,213,false), [97,145] => AMEdata(7519,1,false,6300,213,false), +"Cf242" => AMEdata(7509.0991,0.0533,true,8011,168,false), [98,144] => AMEdata(7509.0991,0.0533,true,8011,168,false), +"Es242" => AMEdata(7483,1,false,7163,345,false), [99,143] => AMEdata(7483,1,false,7163,345,false), +"Fm242" => AMEdata(7465,2,false,8892,500,false), [100,142] => AMEdata(7465,2,false,8892,500,false), +"U243" => AMEdata(7518,1,false,4211,361,false), [92,151] => AMEdata(7518,1,false,4211,361,false), +"Np243" => AMEdata(7526,0,false,5682,203,false), [93,150] => AMEdata(7526,0,false,5682,203,false), +"Pu243" => AMEdata(7531.0087,0.0105,true,5033.6330,2.3895,true), [94,149] => AMEdata(7531.0087,0.0105,true,5033.6330,2.3895,true), +"Am243" => AMEdata(7530.1742,0.0057,true,6364.3262,1.2358,true), [95,148] => AMEdata(7530.1742,0.0057,true,6364.3262,1.2358,true), +"Cm243" => AMEdata(7526.9261,0.0062,true,5693.0815,1.0495,true), [96,147] => AMEdata(7526.9261,0.0062,true,5693.0815,1.0495,true), +"Bk243" => AMEdata(7517.5021,0.0186,true,7134,135,false), [97,146] => AMEdata(7517.5021,0.0186,true,7134,135,false), +"Cf243" => AMEdata(7505,1,false,6468,181,false), [98,145] => AMEdata(7505,1,false,6468,181,false), +"Es243" => AMEdata(7486,1,false,8126,330,false), [99,144] => AMEdata(7486,1,false,8126,330,false), +"Fm243" => AMEdata(7464,1,false,7155,421,false), [100,143] => AMEdata(7464,1,false,7155,421,false), +"Np244" => AMEdata(7514,0,false,4637,105,false), [93,151] => AMEdata(7514,0,false,4637,105,false), +"Pu244" => AMEdata(7524.8154,0.0096,true,6019.8585,2.9335,true), [94,150] => AMEdata(7524.8154,0.0096,true,6019.8585,2.9335,true), +"Am244" => AMEdata(7521.3095,0.0061,true,5367.1883,1.5791,true), [95,149] => AMEdata(7521.3095,0.0061,true,5367.1883,1.5791,true), +"Cm244" => AMEdata(7523.9527,0.0045,true,6801.4186,1.0268,true), [96,148] => AMEdata(7523.9527,0.0045,true,6801.4186,1.0268,true), +"Bk244" => AMEdata(7511.4759,0.0590,true,6047.1220,15.0148,true), [97,147] => AMEdata(7511.4759,0.0590,true,6047.1220,15.0148,true), +"Cf244" => AMEdata(7505.1373,0.0107,true,7583,181,false), [98,146] => AMEdata(7505.1373,0.0107,true,7583,181,false), +"Es244" => AMEdata(7483,1,false,6792,275,false), [99,145] => AMEdata(7483,1,false,6792,275,false), +"Fm244" => AMEdata(7468,1,false,8424,239,false), [100,144] => AMEdata(7468,1,false,8424,239,false), +"Md244" => AMEdata(7438,2,false,NaN ,NaN ,true), [101,143] => AMEdata(7438,2,false,NaN ,NaN ,true), +"Np245" => AMEdata(7506,1,false,5461,224,false), [93,152] => AMEdata(7506,1,false,5461,224,false), +"Pu245" => AMEdata(7513.2822,0.0556,true,4699.1662,13.4164,true), [94,151] => AMEdata(7513.2822,0.0556,true,4699.1662,13.4164,true), +"Am245" => AMEdata(7515.3043,0.0077,true,6050.0363,1.9027,true), [95,150] => AMEdata(7515.3043,0.0077,true,6050.0363,1.9027,true), +"Cm245" => AMEdata(7515.7677,0.0047,true,5518.6292,0.4913,true), [96,149] => AMEdata(7515.7677,0.0047,true,5518.6292,0.4913,true), +"Bk245" => AMEdata(7509.2714,0.0073,true,6971.3675,14.4242,true), [97,148] => AMEdata(7509.2714,0.0073,true,6971.3675,14.4242,true), +"Cf245" => AMEdata(7499.6644,0.0099,true,6164.2629,3.3088,true), [98,147] => AMEdata(7499.6644,0.0099,true,6164.2629,3.3088,true), +"Es245" => AMEdata(7485,1,false,7782,245,false), [99,146] => AMEdata(7485,1,false,7782,245,false), +"Fm245" => AMEdata(7465,1,false,6843,280,false), [100,145] => AMEdata(7465,1,false,6843,280,false), +"Md245" => AMEdata(7441,1,false,8344,456,false), [101,144] => AMEdata(7441,1,false,8344,456,false), +"Pu246" => AMEdata(7506.5401,0.0609,true,5854.7185,20.0905,true), [94,152] => AMEdata(7506.5401,0.0609,true,5854.7185,20.0905,true), +"Am246" => AMEdata(7505,0,false,4978,18,false), [95,151] => AMEdata(7505,0,false,4978,18,false), +"Cm246" => AMEdata(7511.4716,0.0062,true,6458.9303,1.2178,true), [96,150] => AMEdata(7511.4716,0.0062,true,6458.9303,1.2178,true), +"Bk246" => AMEdata(7502.8035,0.2440,true,5918.1822,60.0271,true), [97,149] => AMEdata(7502.8035,0.2440,true,5918.1822,60.0271,true), +"Cf246" => AMEdata(7499.1220,0.0062,true,7366.2418,2.4223,true), [98,148] => AMEdata(7499.1220,0.0062,true,7366.2418,2.4223,true), +"Es246" => AMEdata(7480.7849,0.3655,true,6567,188,false), [99,147] => AMEdata(7480.7849,0.3655,true,6567,188,false), +"Fm246" => AMEdata(7467.9608,0.0556,true,8072,196,false), [100,146] => AMEdata(7467.9608,0.0556,true,8072,196,false), +"Md246" => AMEdata(7441,1,false,7281,367,false), [101,145] => AMEdata(7441,1,false,7281,367,false), +"Pu247" => AMEdata(7493,1,false,4256,201,false), [94,153] => AMEdata(7493,1,false,4256,201,false), +"Am247" => AMEdata(7499,0,false,5912,102,false), [95,152] => AMEdata(7499,0,false,5912,102,false), +"Cm247" => AMEdata(7501.9318,0.0154,true,5155.1245,3.7755,true), [96,151] => AMEdata(7501.9318,0.0154,true,5155.1245,3.7755,true), +"Bk247" => AMEdata(7498.9408,0.0210,true,6548.7086,60.2302,true), [97,150] => AMEdata(7498.9408,0.0210,true,6548.7086,60.2302,true), +"Cf247" => AMEdata(7493.2638,0.0580,true,6052.1534,14.4066,true), [98,149] => AMEdata(7493.2638,0.0580,true,6052.1534,14.4066,true), +"Es247" => AMEdata(7480.1005,0.0787,true,7311.7269,92.0020,true), [99,148] => AMEdata(7480.1005,0.0787,true,7311.7269,92.0020,true), +"Fm247" => AMEdata(7464,1,false,6590,181,false), [100,147] => AMEdata(7464,1,false,6590,181,false), +"Md247" => AMEdata(7444,1,false,8251,333,false), [101,146] => AMEdata(7444,1,false,8251,333,false), +"Am248" => AMEdata(7487,1,false,4662,224,false), [95,153] => AMEdata(7487,1,false,4662,224,false), +"Cm248" => AMEdata(7496.7291,0.0095,true,6211.6758,3.9700,true), [96,152] => AMEdata(7496.7291,0.0095,true,6211.6758,3.9700,true), +"Bk248" => AMEdata(7490.5975,0.2018,true,5429.7868,50.3221,true), [97,151] => AMEdata(7490.5975,0.2018,true,5429.7868,50.3221,true), +"Cf248" => AMEdata(7491.0440,0.0207,true,6942.7595,15.2145,true), [98,150] => AMEdata(7491.0440,0.0207,true,6942.7595,15.2145,true), +"Es248" => AMEdata(7476,0,false,6351,56,false), [99,149] => AMEdata(7476,0,false,6351,56,false), +"Fm248" => AMEdata(7465.9451,0.0343,true,7846,181,false), [100,148] => AMEdata(7465.9451,0.0343,true,7846,181,false), +"Md248" => AMEdata(7442,1,false,7059,277,false), [101,147] => AMEdata(7442,1,false,7059,277,false), +"No248" => AMEdata(7424,1,false,NaN ,NaN ,true), [102,146] => AMEdata(7424,1,false,NaN ,NaN ,true), +"Am249" => AMEdata(7479,1,false,5530,359,false), [95,154] => AMEdata(7479,1,false,5530,359,false), +"Cm249" => AMEdata(7485.5510,0.0095,true,4713.3700,0.2500,true), [96,153] => AMEdata(7485.5510,0.0095,true,4713.3700,0.2500,true), +"Bk249" => AMEdata(7486.0410,0.0050,true,6356.0378,50.0692,true), [97,152] => AMEdata(7486.0410,0.0050,true,6356.0378,50.0692,true), +"Cf249" => AMEdata(7483.3954,0.0048,true,5586.5363,5.0458,true), [98,151] => AMEdata(7483.3954,0.0048,true,5586.5363,5.0458,true), +"Es249" => AMEdata(7474,0,false,7196,60,false), [99,150] => AMEdata(7474,0,false,7196,60,false), +"Fm249" => AMEdata(7461.8649,0.0249,true,6449.9683,10.4729,true), [100,149] => AMEdata(7461.8649,0.0249,true,6449.9683,10.4729,true), +"Md249" => AMEdata(7444.0169,0.6603,true,7838,247,false), [101,148] => AMEdata(7444.0169,0.6603,true,7838,247,false), +"No249" => AMEdata(7422,1,false,6973,358,false), [102,147] => AMEdata(7422,1,false,6973,358,false), +"Cm250" => AMEdata(7478.9385,0.0411,true,5832.4263,10.0031,true), [96,154] => AMEdata(7478.9385,0.0411,true,5832.4263,10.0031,true), +"Bk250" => AMEdata(7475.9594,0.0116,true,4965.6453,2.8148,true), [97,153] => AMEdata(7475.9594,0.0116,true,4965.6453,2.8148,true), +"Cf250" => AMEdata(7479.9567,0.0062,true,6623.7149,1.3155,true), [98,152] => AMEdata(7479.9567,0.0062,true,6623.7149,1.3155,true), +"Es250" => AMEdata(7469,0,false,6021,104,false), [99,151] => AMEdata(7469,0,false,6021,104,false), +"Fm250" => AMEdata(7462.0905,0.0316,true,7518.2680,9.9670,true), [100,150] => AMEdata(7462.0905,0.0316,true,7518.2680,9.9670,true), +"Md250" => AMEdata(7441.6533,0.3637,true,6853.1295,187.8879,true), [101,149] => AMEdata(7441.6533,0.3637,true,6853.1295,187.8879,true), +"No250" => AMEdata(7426,1,false,8292,344,false), [102,148] => AMEdata(7426,1,false,8292,344,false), +"Cm251" => AMEdata(7466.7233,0.0904,true,4412.9244,24.8306,true), [96,155] => AMEdata(7466.7233,0.0904,true,4412.9244,24.8306,true), +"Bk251" => AMEdata(7469.2637,0.0428,true,5795.3424,11.0056,true), [97,154] => AMEdata(7469.2637,0.0428,true,5795.3424,11.0056,true), +"Cf251" => AMEdata(7470.5014,0.0155,true,5106.6728,3.8848,true), [98,153] => AMEdata(7470.5014,0.0155,true,5106.6728,3.8848,true), +"Es251" => AMEdata(7465.8842,0.0211,true,6785,100,false), [99,152] => AMEdata(7465.8842,0.0211,true,6785,100,false), +"Fm251" => AMEdata(7457.0013,0.0569,true,6184.7026,16.3242,true), [100,151] => AMEdata(7457.0013,0.0569,true,6184.7026,16.3242,true), +"Md251" => AMEdata(7441.9005,0.0754,true,7503.7096,92.8676,true), [101,150] => AMEdata(7441.9005,0.0754,true,7503.7096,92.8676,true), +"No251" => AMEdata(7423,1,false,6788,270,false), [102,149] => AMEdata(7423,1,false,6788,270,false), +"Lr251" => AMEdata(7400,1,false,NaN ,NaN ,true), [103,148] => AMEdata(7400,1,false,NaN ,NaN ,true), +"Cm252" => AMEdata(7460,1,false,5663,299,false), [96,156] => AMEdata(7460,1,false,5663,299,false), +"Bk252" => AMEdata(7459,1,false,4765,200,false), [97,155] => AMEdata(7459,1,false,4765,200,false), +"Cf252" => AMEdata(7465.3474,0.0094,true,6171.6888,4.0697,true), [98,154] => AMEdata(7465.3474,0.0094,true,6171.6888,4.0697,true), +"Es252" => AMEdata(7457.2428,0.1986,true,5288.2548,50.3298,true), [99,153] => AMEdata(7457.2428,0.1986,true,5288.2548,50.3298,true), +"Fm252" => AMEdata(7456.0351,0.0207,true,7213.5157,15.2156,true), [100,152] => AMEdata(7456.0351,0.0207,true,7213.5157,15.2156,true), +"Md252" => AMEdata(7438.4444,0.3622,true,6570.9488,93.2264,true), [101,151] => AMEdata(7438.4444,0.3622,true,6570.9488,93.2264,true), +"No252" => AMEdata(7425.7992,0.0369,true,8049,181,false), [102,150] => AMEdata(7425.7992,0.0369,true,8049,181,false), +"Lr252" => AMEdata(7400,1,false,7364,272,false), [103,149] => AMEdata(7400,1,false,7364,272,false), +"Bk253" => AMEdata(7451,1,false,5677,411,false), [97,156] => AMEdata(7451,1,false,5677,411,false), +"Cf253" => AMEdata(7454.8297,0.0168,true,4804.3669,3.5446,true), [98,155] => AMEdata(7454.8297,0.0168,true,4804.3669,3.5446,true), +"Es253" => AMEdata(7452.8879,0.0049,true,6355.4422,50.0666,true), [99,154] => AMEdata(7452.8879,0.0049,true,6355.4422,50.0666,true), +"Fm253" => AMEdata(7448.4712,0.0061,true,5542.3801,5.2434,true), [100,153] => AMEdata(7448.4712,0.0061,true,5542.3801,5.2434,true), +"Md253" => AMEdata(7438,0,false,7366,96,false), [101,152] => AMEdata(7438,0,false,7366,96,false), +"No253" => AMEdata(7422.4719,0.0273,true,6583.9925,11.5430,true), [102,151] => AMEdata(7422.4719,0.0273,true,6583.9925,11.5430,true), +"Lr253" => AMEdata(7402.9180,0.6503,true,8085,247,false), [103,150] => AMEdata(7402.9180,0.6503,true,8085,247,false), +"Rf253" => AMEdata(7380,2,false,NaN ,NaN ,true), [104,149] => AMEdata(7380,2,false,NaN ,NaN ,true), +"Bk254" => AMEdata(7440,1,false,4607,467,false), [97,157] => AMEdata(7440,1,false,4607,467,false), +"Cf254" => AMEdata(7449.2259,0.0451,true,6031.4844,11.7631,true), [98,156] => AMEdata(7449.2259,0.0451,true,6031.4844,11.7631,true), +"Es254" => AMEdata(7443.5759,0.0116,true,5087.6530,2.8549,true), [99,155] => AMEdata(7443.5759,0.0116,true,5087.6530,2.8549,true), +"Fm254" => AMEdata(7444.7936,0.0073,true,6514.3453,1.9398,true), [100,154] => AMEdata(7444.7936,0.0073,true,6514.3453,1.9398,true), +"Md254" => AMEdata(7432,0,false,5792,105,false), [101,153] => AMEdata(7432,0,false,5792,105,false), +"No254" => AMEdata(7423.5909,0.0380,true,7706.7022,11.8367,true), [102,152] => AMEdata(7423.5909,0.0380,true,7706.7022,11.8367,true), +"Lr254" => AMEdata(7401.1306,0.3595,true,6948.9021,188.1734,true), [103,151] => AMEdata(7401.1306,0.3595,true,6948.9021,188.1734,true), +"Rf254" => AMEdata(7384,1,false,8512,498,false), [104,150] => AMEdata(7384,1,false,8512,498,false), +"Cf255" => AMEdata(7438,1,false,4603,201,false), [98,157] => AMEdata(7438,1,false,4603,201,false), +"Es255" => AMEdata(7437.8216,0.0424,true,5976.2324,11.0972,true), [99,156] => AMEdata(7437.8216,0.0424,true,5976.2324,11.0972,true), +"Fm255" => AMEdata(7435.8860,0.0154,true,5173.3741,4.0475,true), [100,155] => AMEdata(7435.8860,0.0154,true,5173.3741,4.0475,true), +"Md255" => AMEdata(7428.7333,0.0218,true,6682,100,false), [101,154] => AMEdata(7428.7333,0.0218,true,6682,100,false), +"No255" => AMEdata(7417.9403,0.0551,true,5982.6960,17.0463,true), [102,153] => AMEdata(7417.9403,0.0551,true,5982.6960,17.0463,true), +"Lr255" => AMEdata(7402.5767,0.0694,true,7769.8997,93.0109,true), [103,152] => AMEdata(7402.5767,0.0694,true,7769.8997,93.0109,true), +"Rf255" => AMEdata(7382,1,false,6943,336,false), [104,151] => AMEdata(7382,1,false,6943,336,false), +"Db255" => AMEdata(7359,1,false,NaN ,NaN ,true), [105,150] => AMEdata(7359,1,false,NaN ,NaN ,true), +"Cf256" => AMEdata(7432,1,false,5840,373,false), [98,158] => AMEdata(7432,1,false,5840,373,false), +"Es256" => AMEdata(7428,0,false,4976,101,false), [99,157] => AMEdata(7428,0,false,4976,101,false), +"Fm256" => AMEdata(7431.7888,0.0118,true,6386.9869,4.5144,true), [100,156] => AMEdata(7431.7888,0.0118,true,6386.9869,4.5144,true), +"Md256" => AMEdata(7421,0,false,5457,124,false), [101,155] => AMEdata(7421,0,false,5457,124,false), +"No256" => AMEdata(7416.5429,0.0295,true,7060.2061,15.9464,true), [102,154] => AMEdata(7416.5429,0.0295,true,7060.2061,15.9464,true), +"Lr256" => AMEdata(7398.1605,0.3238,true,6272.0204,84.7711,true), [103,153] => AMEdata(7398.1605,0.3238,true,6272.0204,84.7711,true), +"Rf256" => AMEdata(7385.4349,0.0697,true,8179,182,false), [104,152] => AMEdata(7385.4349,0.0697,true,8179,182,false), +"Db256" => AMEdata(7359,1,false,7368,339,false), [105,151] => AMEdata(7359,1,false,7368,339,false), +"Es257" => AMEdata(7422,2,false,5853,423,false), [99,158] => AMEdata(7422,2,false,5853,423,false), +"Fm257" => AMEdata(7422.1942,0.0169,true,4965.9772,4.1138,true), [100,157] => AMEdata(7422.1942,0.0169,true,4965.9772,4.1138,true), +"Md257" => AMEdata(7417.5845,0.0061,true,6535,124,false), [101,156] => AMEdata(7417.5845,0.0061,true,6535,124,false), +"No257" => AMEdata(7409.6587,0.0241,true,5647.2996,9.6548,true), [102,155] => AMEdata(7409.6587,0.0241,true,5647.2996,9.6548,true), +"Lr257" => AMEdata(7397,0,false,7153,94,false), [103,154] => AMEdata(7397,0,false,7153,94,false), +"Rf257" => AMEdata(7381.7053,0.0421,true,6426.9219,20.8491,true), [104,153] => AMEdata(7381.7053,0.0421,true,6426.9219,20.8491,true), +"Db257" => AMEdata(7361.9767,0.6406,true,8215,249,false), [105,152] => AMEdata(7361.9767,0.6406,true,8215,249,false), +"Es258" => AMEdata(7412,2,false,4773,574,false), [99,159] => AMEdata(7412,2,false,4773,574,false), +"Fm258" => AMEdata(7418,1,false,6235,200,false), [100,158] => AMEdata(7418,1,false,6235,200,false), +"Md258" => AMEdata(7409.6615,0.0135,true,5373.4402,3.5353,true), [101,157] => AMEdata(7409.6615,0.0135,true,5373.4402,3.5353,true), +"No258" => AMEdata(7407,0,false,6841,100,false), [102,156] => AMEdata(7407,0,false,6841,100,false), +"Lr258" => AMEdata(7392,0,false,5955,111,false), [103,155] => AMEdata(7392,0,false,5955,111,false), +"Rf258" => AMEdata(7382.5257,0.0624,true,7593.3689,19.3754,true), [104,154] => AMEdata(7382.5257,0.0624,true,7593.3689,19.3754,true), +"Db258" => AMEdata(7359.4803,0.3560,true,6717.9007,188.5261,true), [105,153] => AMEdata(7359.4803,0.3560,true,6717.9007,188.5261,true), +"Sg258" => AMEdata(7342,2,false,NaN ,NaN ,true), [106,152] => AMEdata(7342,2,false,NaN ,NaN ,true), +"Fm259" => AMEdata(7407,1,false,4793,347,false), [100,159] => AMEdata(7407,1,false,4793,347,false), +"Md259" => AMEdata(7405,0,false,6198,101,false), [101,158] => AMEdata(7405,0,false,6198,101,false), +"No259" => AMEdata(7399.9714,0.0246,true,5469,100,false), [102,157] => AMEdata(7399.9714,0.0246,true,5469,100,false), +"Lr259" => AMEdata(7390,0,false,7002,124,false), [103,156] => AMEdata(7390,0,false,7002,124,false), +"Rf259" => AMEdata(7377,0,false,6049,74,false), [104,155] => AMEdata(7377,0,false,6049,74,false), +"Db259" => AMEdata(7360.3626,0.2189,true,7587.9997,107.9399,true), [105,154] => AMEdata(7360.3626,0.2189,true,7587.9997,107.9399,true), +"Sg259" => AMEdata(7340,1,false,6848,451,false), [106,153] => AMEdata(7340,1,false,6848,451,false), +"Fm260" => AMEdata(7402,2,false,6010,519,false), [100,160] => AMEdata(7402,2,false,6010,519,false), +"Md260" => AMEdata(7396,1,false,5086,332,false), [101,159] => AMEdata(7396,1,false,5086,332,false), +"No260" => AMEdata(7397,1,false,6541,200,false), [102,158] => AMEdata(7397,1,false,6541,200,false), +"Lr260" => AMEdata(7383,0,false,5645,144,false), [103,157] => AMEdata(7383,0,false,5645,144,false), +"Rf260" => AMEdata(7377,1,false,7290,213,false), [104,156] => AMEdata(7377,1,false,7290,213,false), +"Db260" => AMEdata(7357,0,false,6390,109,false), [105,155] => AMEdata(7357,0,false,6390,109,false), +"Sg260" => AMEdata(7342.5632,0.0790,true,8043,182,false), [106,154] => AMEdata(7342.5632,0.0790,true,8043,182,false), +"Bh260" => AMEdata(7314,1,false,NaN ,NaN ,true), [107,153] => AMEdata(7314,1,false,NaN ,NaN ,true), +"Md261" => AMEdata(7391,2,false,6043,599,false), [101,160] => AMEdata(7391,2,false,6043,599,false), +"No261" => AMEdata(7388,1,false,5226,283,false), [102,159] => AMEdata(7388,1,false,5226,283,false), +"Lr261" => AMEdata(7381,1,false,6791,236,false), [103,158] => AMEdata(7381,1,false,6791,236,false), +"Rf261" => AMEdata(7371.3858,0.2516,true,5901,211,false), [104,157] => AMEdata(7371.3858,0.2516,true,5901,211,false), +"Db261" => AMEdata(7357,0,false,7436,144,false), [105,156] => AMEdata(7357,0,false,7436,144,false), +"Sg261" => AMEdata(7339.7710,0.0709,true,6613.8090,27.6196,true), [106,155] => AMEdata(7339.7710,0.0709,true,6613.8090,27.6196,true), +"Bh261" => AMEdata(7317.3313,0.6889,true,8115,266,false), [107,154] => AMEdata(7317.3313,0.6889,true,8115,266,false), +"Md262" => AMEdata(7382,2,false,4983,678,false), [101,161] => AMEdata(7382,2,false,4983,678,false), +"No262" => AMEdata(7385,1,false,6425,412,false), [102,160] => AMEdata(7385,1,false,6425,412,false), +"Lr262" => AMEdata(7374,1,false,5523,283,false), [103,159] => AMEdata(7374,1,false,5523,283,false), +"Rf262" => AMEdata(7370,1,false,6997,233,false), [104,158] => AMEdata(7370,1,false,6997,233,false), +"Db262" => AMEdata(7352,1,false,6126,181,false), [105,157] => AMEdata(7352,1,false,6126,181,false), +"Sg262" => AMEdata(7341.1736,0.0846,true,7707.2502,28.8522,true), [106,156] => AMEdata(7341.1736,0.0846,true,7707.2502,28.8522,true), +"Bh262" => AMEdata(7315.7331,0.3552,true,6898.6091,202.4649,true), [107,155] => AMEdata(7315.7331,0.3552,true,6898.6091,202.4649,true), +"No263" => AMEdata(7376,2,false,5043,608,false), [102,161] => AMEdata(7376,2,false,5043,608,false), +"Lr263" => AMEdata(7371,1,false,6508,300,false), [103,160] => AMEdata(7371,1,false,6508,300,false), +"Rf263" => AMEdata(7364,1,false,5707,271,false), [104,159] => AMEdata(7364,1,false,5707,271,false), +"Db263" => AMEdata(7352,1,false,7214,221,false), [105,158] => AMEdata(7352,1,false,7214,221,false), +"Sg263" => AMEdata(7337,0,false,6245,97,false), [106,157] => AMEdata(7337,0,false,6245,97,false), +"Bh263" => AMEdata(7318,1,false,7827,319,false), [107,156] => AMEdata(7318,1,false,7827,319,false), +"Hs263" => AMEdata(7295,1,false,NaN ,NaN ,true), [108,155] => AMEdata(7295,1,false,NaN ,NaN ,true), +"No264" => AMEdata(7371,2,false,6190,767,false), [102,162] => AMEdata(7371,2,false,6190,767,false), +"Lr264" => AMEdata(7363,2,false,5366,490,false), [103,161] => AMEdata(7363,2,false,5366,490,false), +"Rf264" => AMEdata(7361,1,false,6753,392,false), [104,160] => AMEdata(7361,1,false,6753,392,false), +"Db264" => AMEdata(7346,1,false,5920,290,false), [105,159] => AMEdata(7346,1,false,5920,290,false), +"Sg264" => AMEdata(7338,1,false,7484,298,false), [106,158] => AMEdata(7338,1,false,7484,298,false), +"Bh264" => AMEdata(7315,1,false,6610,353,false), [107,157] => AMEdata(7315,1,false,6610,353,false), +"Hs264" => AMEdata(7298.3762,0.1094,true,8186,199,false), [108,156] => AMEdata(7298.3762,0.1094,true,8186,199,false), +"Lr265" => AMEdata(7359,2,false,6213,699,false), [103,162] => AMEdata(7359,2,false,6213,699,false), +"Rf265" => AMEdata(7354,1,false,5456,510,false), [104,161] => AMEdata(7354,1,false,5456,510,false), +"Db265" => AMEdata(7345,1,false,6951,325,false), [105,160] => AMEdata(7345,1,false,6951,325,false), +"Sg265" => AMEdata(7333,1,false,6060,315,false), [106,159] => AMEdata(7333,1,false,6060,315,false), +"Bh265" => AMEdata(7316,1,false,7634,298,false), [107,158] => AMEdata(7316,1,false,7634,298,false), +"Hs265" => AMEdata(7296.2474,0.0904,true,6734.2386,37.5130,true), [108,157] => AMEdata(7296.2474,0.0904,true,6734.2386,37.5130,true), +"Mt265" => AMEdata(7272,2,false,NaN ,NaN ,true), [109,156] => AMEdata(7272,2,false,NaN ,NaN ,true), +"Lr266" => AMEdata(7349,2,false,4643,768,false), [103,163] => AMEdata(7349,2,false,4643,768,false), +"Rf266" => AMEdata(7351,2,false,6625,548,false), [104,162] => AMEdata(7351,2,false,6625,548,false), +"Db266" => AMEdata(7339,1,false,5713,361,false), [105,161] => AMEdata(7339,1,false,5713,361,false), +"Sg266" => AMEdata(7332,1,false,7248,282,false), [106,160] => AMEdata(7332,1,false,7248,282,false), +"Bh266" => AMEdata(7313,1,false,6362,289,false), [107,159] => AMEdata(7313,1,false,6362,289,false), +"Hs266" => AMEdata(7298.2611,0.1019,true,7831.8882,36.1629,true), [108,158] => AMEdata(7298.2611,0.1019,true,7831.8882,36.1629,true), +"Mt266" => AMEdata(7270.7598,0.3627,true,7023,449,false), [109,157] => AMEdata(7270.7598,0.3627,true,7023,449,false), +"Rf267" => AMEdata(7342,2,false,4763,707,false), [104,163] => AMEdata(7342,2,false,4763,707,false), +"Db267" => AMEdata(7337,1,false,6798,469,false), [105,162] => AMEdata(7337,1,false,6798,469,false), +"Sg267" => AMEdata(7327,1,false,5882,358,false), [106,161] => AMEdata(7327,1,false,5882,358,false), +"Bh267" => AMEdata(7313,1,false,7411,309,false), [107,160] => AMEdata(7313,1,false,7411,309,false), +"Hs267" => AMEdata(7295,0,false,6553,99,false), [108,159] => AMEdata(7295,0,false,6553,99,false), +"Mt267" => AMEdata(7273,2,false,7953,512,false), [109,158] => AMEdata(7273,2,false,7953,512,false), +"Ds267" => AMEdata(7248,1,false,NaN ,NaN ,true), [110,157] => AMEdata(7248,1,false,NaN ,NaN ,true), +"Rf268" => AMEdata(7337,2,false,6040,877,false), [104,164] => AMEdata(7337,2,false,6040,877,false), +"Db268" => AMEdata(7328,2,false,5026,648,false), [105,163] => AMEdata(7328,2,false,5026,648,false), +"Sg268" => AMEdata(7326,2,false,7078,537,false), [106,162] => AMEdata(7326,2,false,7078,537,false), +"Bh268" => AMEdata(7309,1,false,6130,463,false), [107,161] => AMEdata(7309,1,false,6130,463,false), +"Hs268" => AMEdata(7297,1,false,7761,315,false), [108,160] => AMEdata(7297,1,false,7761,315,false), +"Mt268" => AMEdata(7271,1,false,6711,555,false), [109,159] => AMEdata(7271,1,false,6711,555,false), +"Ds268" => AMEdata(7252,1,false,8303,364,false), [110,158] => AMEdata(7252,1,false,8303,364,false), +"Db269" => AMEdata(7323,2,false,5983,818,false), [105,164] => AMEdata(7323,2,false,5983,818,false), +"Sg269" => AMEdata(7318,1,false,5179,596,false), [106,163] => AMEdata(7318,1,false,5179,596,false), +"Bh269" => AMEdata(7309,1,false,7301,534,false), [107,162] => AMEdata(7309,1,false,7301,534,false), +"Hs269" => AMEdata(7294,0,false,6546,327,false), [108,161] => AMEdata(7294,0,false,6546,327,false), +"Mt269" => AMEdata(7274,1,false,7922,389,false), [109,160] => AMEdata(7274,1,false,7922,389,false), +"Ds269" => AMEdata(7250.1551,0.1167,true,6885,303,false), [110,159] => AMEdata(7250.1551,0.1167,true,6885,303,false), +"Db270" => AMEdata(7314,2,false,4823,848,false), [105,165] => AMEdata(7314,2,false,4823,848,false), +"Sg270" => AMEdata(7314,2,false,6333,588,false), [106,164] => AMEdata(7314,2,false,6333,588,false), +"Bh270" => AMEdata(7301,1,false,5319,479,false), [107,163] => AMEdata(7301,1,false,5319,479,false), +"Hs270" => AMEdata(7295,1,false,7453,280,false), [108,162] => AMEdata(7295,1,false,7453,280,false), +"Mt270" => AMEdata(7271,1,false,6662,365,false), [109,161] => AMEdata(7271,1,false,6662,365,false), +"Ds270" => AMEdata(7253.7634,0.1455,true,8224.4052,50.2767,true), [110,160] => AMEdata(7253.7634,0.1455,true,8224.4052,50.2767,true), +"Sg271" => AMEdata(7305,2,false,4885,748,false), [106,165] => AMEdata(7305,2,false,4885,748,false), +"Bh271" => AMEdata(7298,1,false,6442,486,false), [107,164] => AMEdata(7298,1,false,6442,486,false), +"Hs271" => AMEdata(7288,1,false,5492,371,false), [108,163] => AMEdata(7288,1,false,5492,371,false), +"Mt271" => AMEdata(7273,1,false,7681,381,false), [109,162] => AMEdata(7273,1,false,7681,381,false), +"Ds271" => AMEdata(7252,0,false,6800,105,false), [110,161] => AMEdata(7252,0,false,6800,105,false), +"Sg272" => AMEdata(7301,3,false,6168,910,false), [106,166] => AMEdata(7301,3,false,6168,910,false), +"Bh272" => AMEdata(7290,2,false,5143,656,false), [107,165] => AMEdata(7290,2,false,5143,656,false), +"Hs272" => AMEdata(7286,2,false,6758,580,false), [108,164] => AMEdata(7286,2,false,6758,580,false), +"Mt272" => AMEdata(7267,2,false,5690,587,false), [109,163] => AMEdata(7267,2,false,5690,587,false), +"Ds272" => AMEdata(7255,2,false,7941,435,false), [110,162] => AMEdata(7255,2,false,7941,435,false), +"Rg272" => AMEdata(7227,1,false,NaN ,NaN ,true), [111,161] => AMEdata(7227,1,false,NaN ,NaN ,true), +"Sg273" => AMEdata(7292,1,false,4672,799,false), [106,167] => AMEdata(7292,1,false,4672,799,false), +"Bh273" => AMEdata(7286,2,false,6176,844,false), [107,166] => AMEdata(7286,2,false,6176,844,false), +"Hs273" => AMEdata(7279,1,false,5309,632,false), [108,165] => AMEdata(7279,1,false,5309,632,false), +"Mt273" => AMEdata(7265,2,false,6771,645,false), [109,164] => AMEdata(7265,2,false,6771,645,false), +"Ds273" => AMEdata(7250,1,false,5869,447,false), [110,163] => AMEdata(7250,1,false,5869,447,false), +"Rg273" => AMEdata(7230,1,false,7960,463,false), [111,162] => AMEdata(7230,1,false,7960,463,false), +"Bh274" => AMEdata(7278,2,false,4993,873,false), [107,167] => AMEdata(7278,2,false,4993,873,false), +"Hs274" => AMEdata(7276,2,false,6433,600,false), [108,166] => AMEdata(7276,2,false,6433,600,false), +"Mt274" => AMEdata(7259,1,false,5604,567,false), [109,165] => AMEdata(7259,1,false,5604,567,false), +"Ds274" => AMEdata(7249,1,false,7159,414,false), [110,164] => AMEdata(7249,1,false,7159,414,false), +"Rg274" => AMEdata(7227,1,false,6344,451,false), [111,163] => AMEdata(7227,1,false,6344,451,false), +"Bh275" => AMEdata(7273,2,false,6053,833,false), [107,168] => AMEdata(7273,2,false,6053,833,false), +"Hs275" => AMEdata(7268,2,false,4985,756,false), [108,167] => AMEdata(7268,2,false,4985,756,false), +"Mt275" => AMEdata(7257,1,false,6554,540,false), [109,166] => AMEdata(7257,1,false,6554,540,false), +"Ds275" => AMEdata(7243,1,false,5602,517,false), [110,165] => AMEdata(7243,1,false,5602,517,false), +"Rg275" => AMEdata(7227,2,false,7288,493,false), [111,164] => AMEdata(7227,2,false,7288,493,false), +"Bh276" => AMEdata(7265,2,false,4901,848,false), [107,169] => AMEdata(7265,2,false,4901,848,false), +"Hs276" => AMEdata(7265,3,false,6378,933,false), [108,168] => AMEdata(7265,3,false,6378,933,false), +"Mt276" => AMEdata(7250,2,false,5525,658,false), [109,167] => AMEdata(7250,2,false,5525,658,false), +"Ds276" => AMEdata(7243,2,false,7198,645,false), [110,166] => AMEdata(7243,2,false,7198,645,false), +"Rg276" => AMEdata(7223,2,false,6080,771,false), [111,165] => AMEdata(7223,2,false,6080,771,false), +"Cn276" => AMEdata(7209,2,false,NaN ,NaN ,true), [112,164] => AMEdata(7209,2,false,NaN ,NaN ,true), +"Bh277" => AMEdata(7260,2,false,5921,848,false), [107,170] => AMEdata(7260,2,false,5921,848,false), +"Hs277" => AMEdata(7256,2,false,4882,848,false), [108,169] => AMEdata(7256,2,false,4882,848,false), +"Mt277" => AMEdata(7247,2,false,6376,850,false), [109,168] => AMEdata(7247,2,false,6376,850,false), +"Ds277" => AMEdata(7237,1,false,5519,674,false), [110,167] => AMEdata(7237,1,false,5519,674,false), +"Rg277" => AMEdata(7222,2,false,7051,785,false), [111,166] => AMEdata(7222,2,false,7051,785,false), +"Cn277" => AMEdata(7205,1,false,6099,523,false), [112,165] => AMEdata(7205,1,false,6099,523,false), +"Bh278" => AMEdata(7251,1,false,4801,721,false), [107,171] => AMEdata(7251,1,false,4801,721,false), +"Hs278" => AMEdata(7252,1,false,6226,538,false), [108,170] => AMEdata(7252,1,false,6226,538,false), +"Mt278" => AMEdata(7240,2,false,5313,880,false), [109,169] => AMEdata(7240,2,false,5313,880,false), +"Ds278" => AMEdata(7236,2,false,6913,643,false), [110,168] => AMEdata(7236,2,false,6913,643,false), +"Rg278" => AMEdata(7218,1,false,5958,609,false), [111,167] => AMEdata(7218,1,false,5958,609,false), +"Cn278" => AMEdata(7206,2,false,7562,464,false), [112,166] => AMEdata(7206,2,false,7562,464,false), +"Nh278" => AMEdata(7181,1,false,NaN ,NaN ,true), [113,165] => AMEdata(7181,1,false,NaN ,NaN ,true), +"Hs279" => AMEdata(7243,2,false,4792,671,false), [108,171] => AMEdata(7243,2,false,4792,671,false), +"Mt279" => AMEdata(7237,2,false,6253,886,false), [109,170] => AMEdata(7237,2,false,6253,886,false), +"Ds279" => AMEdata(7229,2,false,5298,791,false), [110,169] => AMEdata(7229,2,false,5298,791,false), +"Rg279" => AMEdata(7216,2,false,6870,574,false), [111,168] => AMEdata(7216,2,false,6870,574,false), +"Cn279" => AMEdata(7202,1,false,5892,589,false), [112,167] => AMEdata(7202,1,false,5892,589,false), +"Nh279" => AMEdata(7183,2,false,7641,640,false), [113,166] => AMEdata(7183,2,false,7641,640,false), +"Hs280" => AMEdata(7239,2,false,6152,848,false), [108,172] => AMEdata(7239,2,false,6152,848,false), +"Mt280" => AMEdata(7229,2,false,5147,900,false), [109,171] => AMEdata(7229,2,false,5147,900,false), +"Ds280" => AMEdata(7227,3,false,6775,962,false), [110,170] => AMEdata(7227,3,false,6775,962,false), +"Rg280" => AMEdata(7212,2,false,5907,679,false), [111,169] => AMEdata(7212,2,false,5907,679,false), +"Cn280" => AMEdata(7202,2,false,7438,704,false), [112,168] => AMEdata(7202,2,false,7438,704,false), +"Nh280" => AMEdata(7180,1,false,6291,721,false), [113,167] => AMEdata(7180,1,false,6291,721,false), +"Mt281" => AMEdata(7225,2,false,6181,848,false), [109,172] => AMEdata(7225,2,false,6181,848,false), +"Ds281" => AMEdata(7220,2,false,5119,896,false), [110,171] => AMEdata(7220,2,false,5119,896,false), +"Rg281" => AMEdata(7209,3,false,6624,939,false), [111,170] => AMEdata(7209,3,false,6624,939,false), +"Cn281" => AMEdata(7197,1,false,5779,706,false), [112,169] => AMEdata(7197,1,false,5779,706,false), +"Nh281" => AMEdata(7181,1,false,7501,500,false), [113,168] => AMEdata(7181,1,false,7501,500,false), +"Mt282" => AMEdata(7218,2,false,5016,748,false), [109,173] => AMEdata(7218,2,false,5016,748,false), +"Ds282" => AMEdata(7217,1,false,6554,577,false), [110,172] => AMEdata(7217,1,false,6554,577,false), +"Rg282" => AMEdata(7204,2,false,5663,972,false), [111,171] => AMEdata(7204,2,false,5663,972,false), +"Cn282" => AMEdata(7197,2,false,7193,677,false), [112,170] => AMEdata(7197,2,false,7193,677,false), +"Nh282" => AMEdata(7177,1,false,6153,500,false), [113,169] => AMEdata(7177,1,false,6153,500,false), +"Ds283" => AMEdata(7210,2,false,5032,583,false), [110,173] => AMEdata(7210,2,false,5032,583,false), +"Rg283" => AMEdata(7201,2,false,6433,898,false), [111,172] => AMEdata(7201,2,false,6433,898,false), +"Cn283" => AMEdata(7192,2,false,5560,824,false), [112,171] => AMEdata(7192,2,false,5560,824,false), +"Nh283" => AMEdata(7177,2,false,7237,592,false), [113,170] => AMEdata(7177,2,false,7237,592,false), +"Ds284" => AMEdata(7207,2,false,6441,707,false), [110,174] => AMEdata(7207,2,false,6441,707,false), +"Rg284" => AMEdata(7195,2,false,5481,843,false), [111,173] => AMEdata(7195,2,false,5481,843,false), +"Cn284" => AMEdata(7191,3,false,6993,980,false), [112,172] => AMEdata(7191,3,false,6993,980,false), +"Nh284" => AMEdata(7173,2,false,6044,689,false), [113,171] => AMEdata(7173,2,false,6044,689,false), +"Fl284" => AMEdata(7163,2,false,NaN ,NaN ,true), [114,170] => AMEdata(7163,2,false,NaN ,NaN ,true), +"Rg285" => AMEdata(7192,2,false,6312,781,false), [111,174] => AMEdata(7192,2,false,6312,781,false), +"Cn285" => AMEdata(7185,2,false,5400,915,false), [112,173] => AMEdata(7185,2,false,5400,915,false), +"Nh285" => AMEdata(7172,3,false,6894,941,false), [113,172] => AMEdata(7172,3,false,6894,941,false), +"Fl285" => AMEdata(7159,1,false,5919,770,false), [114,171] => AMEdata(7159,1,false,5919,770,false), +"Rg286" => AMEdata(7185,2,false,5291,755,false), [111,175] => AMEdata(7185,2,false,5291,755,false), +"Cn286" => AMEdata(7183,2,false,6708,864,false), [112,174] => AMEdata(7183,2,false,6708,864,false), +"Nh286" => AMEdata(7168,2,false,5883,974,false), [113,173] => AMEdata(7168,2,false,5883,974,false), +"Fl286" => AMEdata(7159,2,false,7398,682,false), [114,172] => AMEdata(7159,2,false,7398,682,false), +"Cn287" => AMEdata(7176,2,false,5151,989,false), [112,175] => AMEdata(7176,2,false,5151,989,false), +"Nh287" => AMEdata(7166,2,false,6573,921,false), [113,174] => AMEdata(7166,2,false,6573,921,false), +"Fl287" => AMEdata(7155,2,false,5748,826,false), [114,173] => AMEdata(7155,2,false,5748,826,false), +"Mc287" => AMEdata(7139,2,false,NaN ,NaN ,true), [115,172] => AMEdata(7139,2,false,NaN ,NaN ,true), +"Cn288" => AMEdata(7174,2,false,6511,989,false), [112,176] => AMEdata(7174,2,false,6511,989,false), +"Nh288" => AMEdata(7160,2,false,5557,995,false), [113,175] => AMEdata(7160,2,false,5557,995,false), +"Fl288" => AMEdata(7154,3,false,7083,981,false), [114,174] => AMEdata(7154,3,false,7083,981,false), +"Mc288" => AMEdata(7135,2,false,6154,695,false), [115,173] => AMEdata(7135,2,false,6154,695,false), +"Nh289" => AMEdata(7158,2,false,6491,860,false), [113,176] => AMEdata(7158,2,false,6491,860,false), +"Fl289" => AMEdata(7149,2,false,5523,918,false), [114,175] => AMEdata(7149,2,false,5523,918,false), +"Mc289" => AMEdata(7135,3,false,7054,943,false), [115,174] => AMEdata(7135,3,false,7054,943,false), +"Lv289" => AMEdata(7119,2,false,NaN ,NaN ,true), [116,173] => AMEdata(7119,2,false,NaN ,NaN ,true), +"Nh290" => AMEdata(7152,2,false,5306,685,false), [113,177] => AMEdata(7152,2,false,5306,685,false), +"Fl290" => AMEdata(7147,2,false,6806,867,false), [114,176] => AMEdata(7147,2,false,6806,867,false), +"Mc290" => AMEdata(7131,2,false,5963,976,false), [115,175] => AMEdata(7131,2,false,5963,976,false), +"Lv290" => AMEdata(7120,2,false,7501,747,false), [116,174] => AMEdata(7120,2,false,7501,747,false), +"Fl291" => AMEdata(7141,2,false,5302,990,false), [114,177] => AMEdata(7141,2,false,5302,990,false), +"Mc291" => AMEdata(7129,3,false,6683,943,false), [115,176] => AMEdata(7129,3,false,6683,943,false), +"Lv291" => AMEdata(7116,2,false,5855,833,false), [116,175] => AMEdata(7116,2,false,5855,833,false), +"Ts291" => AMEdata(7098,2,false,NaN ,NaN ,true), [117,174] => AMEdata(7098,2,false,NaN ,NaN ,true), +"Mc292" => AMEdata(7124,2,false,5651,1015,false), [115,177] => AMEdata(7124,2,false,5651,1015,false), +"Lv292" => AMEdata(7116,3,false,7182,985,false), [116,176] => AMEdata(7116,3,false,7182,985,false), +"Ts292" => AMEdata(7095,2,false,6104,896,false), [117,175] => AMEdata(7095,2,false,6104,896,false), +"Lv293" => AMEdata(7111,2,false,5636,920,false), [116,177] => AMEdata(7111,2,false,5636,920,false), +"Ts293" => AMEdata(7095,3,false,7264,1026,false), [117,176] => AMEdata(7095,3,false,7264,1026,false), +"Og293" => AMEdata(7078,2,false,NaN ,NaN ,true), [118,175] => AMEdata(7078,2,false,NaN ,NaN ,true), +"Ts294" => AMEdata(7092,2,false,6103,978,false), [117,177] => AMEdata(7092,2,false,6103,978,false), +"Og294" => AMEdata(7079,2,false,7553,899,false), [118,176] => AMEdata(7079,2,false,7553,899,false), +"Og295" => AMEdata(7076,2,false,6023,857,false), [118,177] => AMEdata(7076,2,false,6023,857,false), ) - diff --git a/src/ShellModel/KSHELL.jl b/src/ShellModel/KSHELL.jl index c4c3849c..06778d67 100644 --- a/src/ShellModel/KSHELL.jl +++ b/src/ShellModel/KSHELL.jl @@ -9,22 +9,29 @@ struct kshell_nuc nuc::nuclei sntf::String Egs::Float64 + Egs_target::Float64 states::Vector{ksl_state} end """ + read_kshell_summary(fns::Vector{String};targetJpi="",nuc="") +Reading KSHELL summary file from specified paths, `fns`. +In some beta-decay studies, multiple candidates for parent g.s. will be considered. +In that case, please specify optional argument `targetJpi` e.g., targetJpi="Si36", otherwise the state havbing the lowest energy in summary file(s) will be regarded as the parent ground state. Example: -> ->Energy levels -> ->N J prty N_Jp T E(MeV) Ex(MeV) log-file -> ->1 0 + 1 6 -319.906 0.000 log_Ar48_SDPFSDG_j0p.txt +``` +Energy levels +N J prty N_Jp T E(MeV) Ex(MeV) log-file + +1 0 + 1 6 -319.906 0.000 log_Ar48_SDPFSDG_j0p.txt +``` +!!! note + J is doubled in old versions of KSHELL (kshell_ui.py). """ -function read_kshell_summary(fns::Vector{String};targetJpi="",mode="",nuc="") - Egs = 1.e+5; sntf="" +function read_kshell_summary(fns::Vector{String};targetJpi="",nuc="") + Egs = Egs_target = 1.e+5; sntf="" states=ksl_state[] for fn in fns f = open(fn,"r") @@ -62,11 +69,16 @@ function read_kshell_summary(fns::Vector{String};targetJpi="",mode="",nuc="") push!(states,state) end tmpJpi = "j"*string(J2)*ifelse(tl[3]=="+","p","n") - if targetJpi == "" || targetJpi == tmpJpi - if Energy < Egs ; Egs = Energy; end + Egs = min(Energy,Egs) + if targetJpi == "" + Egs_target = Egs + end + if targetJpi == tmpJpi + Egs_target = min(Energy,Egs_target) end + end end nuclei = def_nuc(string(nuc),"","") - return kshell_nuc(nuclei,sntf,Egs,states) + return kshell_nuc(nuclei,sntf,Egs,Egs_target,states) end diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl index 0a3830f1..1c17b592 100644 --- a/src/ShellModel/betadecay.jl +++ b/src/ShellModel/betadecay.jl @@ -1,12 +1,26 @@ const K = 6144.0 const lam_gav = 1.2701 -function eval_betadecay_from_kshell_log(fns_sum_parent,fns_sum_daughter,fns_GT,fns_FF,parentJpi;pnuc="",dnuc="") +""" + eval_betadecay_from_kshell_log(fns_sum_parent::Vector{String},fns_sum_daughter::Vector{String},fns_GT::Vector{String},fns_FF::Vector{String},parentJpi::String;pnuc="",dnuc="",verbose=false) + +# Arguments +- `fns_sum_parent::Vector{String}` vector of paths to KSHELL-summary files for the parent nucleus +- `fns_sum_daughter::Vector{String}` vector of paths to KSHELL-summary files for the daughter nucleus +- `fns_GT::Vector{String}` vector of paths to KSHELL-log files for Gamow-Teller transitions. +- `fns_FF::Vector{String}` vector of paths to KSHELL-log files for First-Forbidden transitions. + +# Optional Arguments +- `pnuc::String` to specify the parent nuclei explicitly +- `dnuc::String` to specify the daughter nuclei explicitly +- `verbose::Bool` option to show GT/FF transitions for each state +""" +function eval_betadecay_from_kshell_log(fns_sum_parent::Vector{String},fns_sum_daughter::Vector{String},fns_GT::Vector{String},fns_FF::Vector{String},parentJpi::String;pnuc="",dnuc="",verbose=false) qfactors = get_quenching_factors() parent = read_kshell_summary(fns_sum_parent;nuc=pnuc,targetJpi=parentJpi) daughter = read_kshell_summary(fns_sum_daughter;nuc=dnuc) qvals = get_qval(parent,daughter,parentJpi) - eval_logft_f(parent,daughter,qvals,fns_GT,fns_FF,qfactors) + eval_logft_f(parent,daughter,qvals,fns_GT,fns_FF,qfactors;verbose=verbose) end mutable struct quenching_factors @@ -18,19 +32,6 @@ mutable struct quenching_factors qz::Float64 end -function get_quenching_factors(qtype="") - if qtype == "" || qtype == "SY" - # S. Yoshida et al., PRC 97, 054321(2018). - return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) - elseif qtype == "W" || qtype == "Warburton" - # E. Warburton, J. Becker, B. Brown, and D. Millener, Ann. Phys. 187, 471 (1988). - return quenching_factors(1.0,1.1,1.5,1.0,1.0,0.51) - else - @warn "qtype=$qtype is not supported! SY value will be used" - return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) - end -end - """ Ecoulomb_SM(Z,N) @@ -52,29 +53,44 @@ function Ecoulomb_SM(Z,N) return 0.7 * (Z*(Z-1) -0.76 * (Z*(Z-1))^(2/3)) / Rc end -function get_qval(parent,daughter,parentJpi) +function get_quenching_factors(qtype="") + if qtype == "" || qtype == "SY" + # S. Yoshida et al., PRC 97, 054321(2018). + return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + elseif qtype == "W" || qtype == "Warburton" + # E. Warburton, J. Becker, B. Brown, and D. Millener, Ann. Phys. 187, 471 (1988). + return quenching_factors(1.0,1.1,1.5,1.0,1.0,0.51) + else + @warn "qtype=$qtype is not supported! SY value will be used" + return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + end +end + +function get_qval(parent::kshell_nuc,daughter::kshell_nuc,parentJpi::String) pZ = parent.nuc.Z; dZ = daughter.nuc.Z pN = parent.nuc.N; dN = daughter.nuc.N deltam = (Mn - Mp - Me) # get theoretical Qval - qval_tho = parent.Egs + Ecoulomb_SM(pZ,pN) - (daughter.Egs + Ecoulomb_SM(dZ,dN)) + deltam + qval_tho = parent.Egs_target + Ecoulomb_SM(pZ,pN) - (daughter.Egs + Ecoulomb_SM(dZ,dN)) + deltam # get experimental Qval qval_exp = 0.0 try - pBE = amedata[parent.nuc.cnuc][1]*parent.nuc.A - dBE = amedata[daughter.nuc.cnuc][1]*daughter.nuc.A + pBE = ame2020data[parent.nuc.cnuc].BE*parent.nuc.A + dBE = ame2020data[daughter.nuc.cnuc].BE*daughter.nuc.A qval_exp = (dBE-pBE)/1000.0 + deltam catch println("experimental qval is not available from amedata.jl, so Qval is set 0.0") end - println(parent.nuc.cnuc,"($parentJpi)=>",daughter.nuc.cnuc, " qval_exp $qval_exp qval_tho $qval_tho") + parEx = parent.Egs_target - parent.Egs + gsTF = ifelse(parEx > 0.0,",Ex.="*strip(@sprintf("%9.2f",parEx))*" MeV","") + println(parent.nuc.cnuc,"($(parentJpi)$(gsTF))=>",daughter.nuc.cnuc, " qval_exp $qval_exp qval_tho $qval_tho") return [qval_exp,qval_tho] end -function eval_logft_f(parent,daughter,Qvals,fns_GT,fns_FF,qfactors::quenching_factors) +function eval_logft_f(parent::kshell_nuc,daughter::kshell_nuc,Qvals,fns_GT::Vector{String},fns_FF::Vector{String},qfactors::quenching_factors;verbose=false) GTdata = eval_bgt_files(fns_GT,qfactors,parent,daughter,Qvals) - FFkeys,FFdata = eval_bFF_files(fns_FF,qfactors,parent,daughter,Qvals) - calc_halflife(GTdata,FFkeys,FFdata) + FFkeys,FFdata = eval_bFF_files(fns_FF,qfactors,parent,daughter,Qvals;verbose=verbose) + calc_halflife(GTdata,FFkeys,FFdata;verbose=verbose) end function radius_nuc_for_FermiIntegarl(A;formula=1) @@ -93,22 +109,30 @@ function calc_halflife(GTdata,FFkeys,FFdata;verbose=false) println("Energy ", @sprintf("%12.4f",GTstate.Energy), " J2prty",@sprintf("%4i",GTstate.J2)*GTstate.prty," Ex. ", @sprintf("%9.3f",GTstate.Ex), " BGT ", @sprintf("%13.5f", GTstate.BGT)," log10ft(GT) ", @sprintf("%9.2f", GTstate.logft)) end - hl_GT_expQ += 1.0 / GTstate.hl_expQ - hl_GT_thoQ += 1.0 / GTstate.hl_thoQ + if GTstate.hl_expQ != 0.0 + hl_GT_expQ += 1.0 / GTstate.hl_expQ + end + if GTstate.hl_thoQ != 0.0 + hl_GT_thoQ += 1.0 / GTstate.hl_thoQ + end end for tkey in FFkeys - FFstate = FFdata[tkey] - if verbose #&& (FFstate.f0_thoQ != Inf) + FFstate = FFdata[tkey] + if FFstate.hl_expQ != 0.0 + hl_FF_expQ += 1.0 / FFstate.hl_expQ + end + if FFstate.hl_thoQ != 0.0 + hl_FF_thoQ += 1.0 / FFstate.hl_thoQ + end + if verbose && (FFstate.f0_thoQ != Inf) logft_expQ = log10(FFstate.f0_expQ*FFstate.hl_expQ) logft_thoQ = log10(FFstate.f0_thoQ*FFstate.hl_thoQ) println("Energy ", @sprintf("%12.4f",tkey), " J2prty",@sprintf("%4i",FFstate.J2)*FFstate.prty, " Ex. ", @sprintf("%9.3f",FFstate.Ex), " log10ft(expQ) ", @sprintf("%9.2f", logft_expQ)," log10ft(thoQ) ", @sprintf("%9.2f", logft_thoQ) ) end - hl_FF_expQ += 1.0 / FFstate.hl_expQ - hl_FF_thoQ += 1.0 / FFstate.hl_thoQ end - hl_total_expQ = 1.0 / (hl_GT_expQ + hl_FF_expQ) - hl_total_thoQ = 1.0 / (hl_GT_thoQ + hl_FF_thoQ) + hl_total_expQ = 1.0 / (ifelse(hl_GT_expQ==Inf,0.0,hl_GT_expQ) + ifelse(hl_FF_expQ==Inf,0.0,hl_FF_expQ)) + hl_total_thoQ = 1.0 / (ifelse(hl_GT_thoQ==Inf,0.0,hl_GT_thoQ) + ifelse(hl_FF_thoQ==Inf,0.0,hl_FF_thoQ)) hl_GT_expQ = 1.0 / hl_GT_expQ; hl_FF_expQ = 1.0 / hl_FF_expQ hl_GT_thoQ = 1.0 / hl_GT_thoQ; hl_FF_thoQ = 1.0 / hl_FF_thoQ approp_hl_total_expQ = get_appropunit(hl_total_expQ) @@ -124,14 +148,16 @@ function get_appropunit(hl_in_sec) hl = hl_in_sec degit = log10(hl_in_sec) aunit = "sec" - if 60 <= hl < 3600 + if hl >= 0.8 * 31556926 + aunit = "y"; hl /= 31556926 + elseif 60 <= hl #< 2 *3600 aunit = "min"; hl /= 60.0 elseif -3 <= degit < 0 aunit = "ms"; hl /= 10^(-3) elseif -6 <= degit < -3 aunit = "μs"; hl /= 10^(-6) end - return @sprintf("%9.3f",hl) * " " * aunit + return @sprintf("%15.3f",hl) * " " * aunit end """ @@ -200,6 +226,7 @@ function eval_bgt_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;us if using_strength_funciton_method read_bgtstrength_file!(fn,qfactors,parent,daughter,Qvals,data) else + @error "only the log files using strength function method is supported now" #read_bgt_file!(fn,qfactors,parent,daughter,Qvals,data) end end @@ -209,7 +236,7 @@ end """ """ -function read_bgtstrength_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,data) +function read_bgtstrength_file!(fn::String,qfactors::quenching_factors,parent::kshell_nuc,daughter::kshell_nuc,Qvals,data) dZ = parent.nuc.Z A = parent.nuc.A R = radius_nuc_for_FermiIntegarl(A) @@ -349,10 +376,10 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve println("x', u' z ", @sprintf("%12.4e", xd),@sprintf("%12.4e", ud),@sprintf("%12.4e", z) ) #println("K0_01,K0_0 ",@sprintf("%12.4e", K0_m1),@sprintf("%12.4e",K0_0)) #println("K2_0,K2_1,K2_2 ",@sprintf("%12.4e", K2_0),@sprintf("%12.4e",K2_1),@sprintf("%12.4e", K2_2) ) - #println(" W0 ",@sprintf("%12.4e",W0), " qval $qval") - #println("fis ",@sprintf("%12.4e", fis[1]),@sprintf("%12.4e", fis[2]),@sprintf("%12.4e", fis[3]),@sprintf("%12.4e", fis[4]) ) + println(" W0 ",@sprintf("%12.4e",W0), " qval $qval") println("f0, f1, f2 ",@sprintf("%12.4e", f_0),@sprintf("%12.4e", f_1),@sprintf("%12.4e", f_2) ) println("log10(f0t) ", @sprintf("%6.2f",logft) ,@sprintf("%10.4f",logft)) + println("thalf ",@sprintf("%10.4f",thalf)) println("") end if use_expQ @@ -447,7 +474,10 @@ function read_bff_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,dat end """ -Since M0rs,M1r,M1rs,M2rs (M0sp,M1p) are evaluated in [fm] ([1/fm]), it is needed to multiply 1/lambda_Ce (lambda_Ce) to get transition matrix element in natural unit. + ME_FF_func!(chan,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,dict) + +Function to calc FF matrix elements. +Since M0rs,M1r,M1rs,M2rs (M0sp,M1p) are evaluated in [fm] ([1/fm]) in KSHELL, it is needed to multiply 1/lambda_Ce (lambda_Ce) to get transition matrix element in natural unit. """ function ME_FF_func!(chan,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,dict) if chan == "M0rs" #M0rs= diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 50b070de..f3d2f81c 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -629,13 +629,13 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, calc_Gamma!(Gamma,sps,Cp,Cn,V2,Chan2b,maxnpq) EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;io=io) EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=io) - exists = get(amedata,binfo.nuc.cnuc,false) + exists = get(ame2020data,binfo.nuc.cnuc,false) Eexp = 0.0 if exists==false println(io,"E_HF ", @sprintf("%12.5f",E0), " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: Not Available") else - Eexp = - binfo.nuc.A * amedata[binfo.nuc.cnuc][1]/1000.0 + Eexp = - binfo.nuc.A * ame2020data[binfo.nuc.cnuc].BE/1000.0 println(io,"E_HF ", @sprintf("%12.5f",E0), " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: "*@sprintf("%12.3f", Eexp)) end From 690f13e845da8f8167d90c60fede1b91907e510c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 12 Nov 2022 14:06:39 +0900 Subject: [PATCH 188/269] =>v0.2.5 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 34314527..ff0185d2 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.4" +version = "0.2.5" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" From b967c672a294d98878af806b282f33b72c97a9aa Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 15 Nov 2022 07:49:54 +0900 Subject: [PATCH 189/269] fixed paper.md --- paper/paper.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/paper/paper.md b/paper/paper.md index e14b37f8..fad3b70f 100644 --- a/paper/paper.md +++ b/paper/paper.md @@ -28,12 +28,11 @@ It can therefore be difficult to familiarize oneself with the technical details ``NuclearToolkit.jl`` provides self-contained codes for nuclear physics covering from nuclear forces to various nuclear many-body methods. Users can generate nucleon-nucleon (NN) potentials based on chiral effective field theory [@EMrev1;@EMrev2;@LENPICrev1;@LENPICrev2] and use them in many-body methods such as Hartree-Fock many-body perturbation theory (which is well known as Møller–Plesset method in the community of chemistry) [@ShavittBartlett2009], in-medium similarity renormalization group (IM-SRG) [@StrobergRev19], and valence shell model (configuration interaction method) [@BrownRev;@CaurierRev;@OtsukaRev]. -In nuclear physics community, many public codes are already available. +In the nuclear physics community, many public codes are already available. Although it may not be possible to list them all, representative examples are ANTOINE [@ANTOINE], NuShellX [@NuShellX], BIGSTICK [@BIGSTICK1;@BIGSTICK2], and KSHELL [@KSHELL1;@KSHELL2] for valence shell-model and imsrg [@imsrgcode] for IM-SRG. People are using those various codes, which are typically written in Fortran, C++, etc., and call them in their homemade shell or Python scripts. `NuclearToolkit.jl`, which is not a wrapper of those existing codes, provides -a new interface that combines these various methods into one and works on a variety of environments, including Linux, Mac, and Windows. -This is achieved thanks to the high readability and portability of the Julia programming language[@Bezanson2012]. +a new interface that combines these various methods into one and works on a variety of environments, including Linux, Mac, and Windows. This is achieved thanks to the high readability and portability of the Julia programming language [@Bezanson2012]. This code has been used in previous works [@PTEPSY;@SY2n3n]. From fe7fb2c989c87fce0720e7829c658710632172eb Mon Sep 17 00:00:00 2001 From: Kyle Niemeyer Date: Thu, 17 Nov 2022 16:22:58 -0800 Subject: [PATCH 190/269] Update paper.bib --- paper/paper.bib | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/paper/paper.bib b/paper/paper.bib index e269e82f..ab911eed 100644 --- a/paper/paper.bib +++ b/paper/paper.bib @@ -116,7 +116,7 @@ @article{LENPICrev1 url = {http://link.aps.org/doi/10.1103/RevModPhys.81.1773} } @ARTICLE{LENPICrev2, -AUTHOR={Epelbaum, Evgeny and Krebs, Hermann and Reinert, Patrick}, +AUTHOR={Epelbaum, E. and Krebs, H. and Reinert, P.}, TITLE={High-Precision Nuclear Forces From Chiral EFT: State-of-the-Art, Challenges, and Outlook}, JOURNAL={Frontiers in Physics}, VOLUME={8}, @@ -191,7 +191,7 @@ @article{BIGSTICK1 url = {https://www.sciencedirect.com/science/article/pii/S0010465513002518}, } @misc{BIGSTICK2, -Title = {BIGSTICK: A flexible configuration-interaction shell-model code}, +Title = {{BIGSTICK}: A flexible configuration-interaction shell-model code}, year = {2018}, journal = {arXiv preprint arXiv:1801.08432}, author = {Calvin W. Johnson and W. Erich Ormand and Kenneth S. McElvain and Hongzhang Shan}, @@ -210,7 +210,7 @@ @MSU } @misc{KSHELL1, Author = {Noritaka Shimizu}, -Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, +Title = {Nuclear shell-model code for massive parallel computation, ``KSHELL''}, Year = {2013}, journal = {arXiv preprint arXiv:1310.5431}, doi = {10.48550/arXiv.1310.5431}, @@ -234,4 +234,4 @@ @misc{imsrgcode publisher = {GitHub}, journal = {GitHub repository}, url = {https://github.com/ragnarstroberg/imsrg} -} \ No newline at end of file +} From a7f2616f2279ec7aa37826f3729addb8373fe4ea Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 19 Nov 2022 09:20:11 +0900 Subject: [PATCH 191/269] add badge --- README.md | 17 +- src/NuclData.jl/amedata.jl | 7130 ++++++++++++++++++----------------- src/ShellModel/betadecay.jl | 110 +- 3 files changed, 3651 insertions(+), 3606 deletions(-) diff --git a/README.md b/README.md index 20e4f66f..84a34c1d 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,7 @@ [![Stable](https://img.shields.io/badge/docs-stable-blue.svg)](https://SotaYoshida.github.io/NuclearToolkit.jl/stable) [![Dev](https://img.shields.io/badge/docs-dev-blue.svg)](https://SotaYoshida.github.io/NuclearToolkit.jl/dev) [![Build Status](https://github.com/SotaYoshida/NuclearToolkit.jl/actions/workflows/CI.yml/badge.svg?branch=main)](https://github.com/SotaYoshida/NuclearToolkit.jl/actions/workflows/CI.yml?query=branch%3Amain) - +[![DOI](https://joss.theoj.org/papers/10.21105/joss.04694/status.svg)](https://doi.org/10.21105/joss.04694) @@ -39,6 +39,15 @@ This sample script performs: ## How to cite -When you use `NuclearToolkit.jl` in your work, please cite: - -(For now) [arXiv:2208.02464](https://arxiv.org/abs/2208.02464) +When you use `NuclearToolkit.jl` in your work, please cite the JOSS paper:https://doi.org/10.21105/joss.04694 +``` +@article{Yoshida2022, +doi = {10.21105/joss.04694}, +url = {https://doi.org/10.21105/joss.04694}, +year = {2022}, +publisher = {The Open Journal}, +volume = {7}, number = {79}, pages = {4694}, +author = {Sota Yoshida}, +title = {NuclearToolkit.jl: A Julia package for nuclear structure calculations}, +journal = {Journal of Open Source Software} } +``` \ No newline at end of file diff --git a/src/NuclData.jl/amedata.jl b/src/NuclData.jl/amedata.jl index 5eb06dee..9c81a16d 100644 --- a/src/NuclData.jl/amedata.jl +++ b/src/NuclData.jl/amedata.jl @@ -4,17 +4,19 @@ - `BE::Float64` binding energy (B.E.) in keV - `BEerr::Float64` error of B.E. - `BETF::Bool` `false` correspinding to `#` evaluation. -- `Sn::Float64` neutron seperation energy, Sn in keV -- `Snerr::Float64` -- `SnTF::Bool` +- `Sn::String` neutron seperation energy, Sn in keV +- `Snerr::String` +- `Qval::String` +- `Qerr::String` """ struct AMEdata BE::Float64 BEerr::Float64 BETF::Bool - Sn::Float64 - Snerr::Float64 - SnTF::Bool + Sn::String + Snerr::String + Qval::String + Qerr::String end """ @@ -27,3562 +29,3562 @@ Chinese Phys. C 45 030002 (2021), and Chinese Phys. C 45 030003 (2021). """ ame2020data = Dict( -"n1" => AMEdata(0.0,0.0,true,0.0,0.0,true), [0,1] => AMEdata(0.0,0.0,true,0.0,0.0,true), -"H1" => AMEdata(0.0,0.0,true,NaN ,NaN ,true), [1,0] => AMEdata(0.0,0.0,true,NaN ,NaN ,true), -"H2" => AMEdata(1112.2831,0.0002,true,2224.5662,0.0004,true), [1,1] => AMEdata(1112.2831,0.0002,true,2224.5662,0.0004,true), -"H3" => AMEdata(2827.2654,0.0003,true,6257.2301,0.0004,true), [1,2] => AMEdata(2827.2654,0.0003,true,6257.2301,0.0004,true), -"He3" => AMEdata(2572.68044,0.00015,true,NaN ,NaN ,true), [2,1] => AMEdata(2572.68044,0.00015,true,NaN ,NaN ,true), -"Li3" => AMEdata(-2267,667,false,NaN ,NaN ,true), [3,0] => AMEdata(-2267,667,false,NaN ,NaN ,true), -"H4" => AMEdata(1720.4491,25.0000,true,-1600.0000,100.0000,true), [1,3] => AMEdata(1720.4491,25.0000,true,-1600.0000,100.0000,true), -"He4" => AMEdata(7073.9156,0.0002,true,20577.6211,0.0005,true), [2,2] => AMEdata(7073.9156,0.0002,true,20577.6211,0.0005,true), -"Li4" => AMEdata(1153.7603,53.0330,true,11415,2011,false), [3,1] => AMEdata(1153.7603,53.0330,true,11415,2011,false), -"H5" => AMEdata(1336.3592,17.8885,true,-200.0000,134.1641,true), [1,4] => AMEdata(1336.3592,17.8885,true,-200.0000,134.1641,true), -"He5" => AMEdata(5512.1325,4.0000,true,-735.0000,20.0000,true), [2,3] => AMEdata(5512.1325,4.0000,true,-735.0000,20.0000,true), -"Li5" => AMEdata(5266.1325,10.0000,true,21715.6211,217.9449,true), [3,2] => AMEdata(5266.1325,10.0000,true,21715.6211,217.9449,true), -"Be5" => AMEdata(18,401,false,NaN ,NaN ,true), [4,1] => AMEdata(18,401,false,NaN ,NaN ,true), -"H6" => AMEdata(961.6395,42.3545,true,-911.9594,269.4075,true), [1,5] => AMEdata(961.6395,42.3545,true,-911.9594,269.4075,true), -"He6" => AMEdata(4878.5199,0.0089,true,1710.4569,20.0001,true), [2,4] => AMEdata(4878.5199,0.0089,true,1710.4569,20.0001,true), -"Li6" => AMEdata(5332.3312,0.0003,true,5663.3245,50.0000,true), [3,3] => AMEdata(5332.3312,0.0003,true,5663.3245,50.0000,true), -"Be6" => AMEdata(4487.2478,0.9080,true,26835,2003,false), [4,2] => AMEdata(4487.2478,0.9080,true,26835,2003,false), -"B6" => AMEdata(-467,334,false,NaN ,NaN ,true), [5,1] => AMEdata(-467,334,false,NaN ,NaN ,true), -"H7" => AMEdata(940,143,false,812,1036,false), [1,6] => AMEdata(940,143,false,812,1036,false), -"He7" => AMEdata(4123.0578,1.0799,true,-409.7143,7.5593,true), [2,5] => AMEdata(4123.0578,1.0799,true,-409.7143,7.5593,true), -"Li7" => AMEdata(5606.4401,0.0006,true,7251.0939,0.0045,true), [3,4] => AMEdata(5606.4401,0.0006,true,7251.0939,0.0045,true), -"Be7" => AMEdata(5371.5487,0.0101,true,10677.3542,5.4482,true), [4,3] => AMEdata(5371.5487,0.0101,true,10677.3542,5.4482,true), -"B7" => AMEdata(3558.7055,3.5929,true,27715,2003,false), [5,2] => AMEdata(3558.7055,3.5929,true,27715,2003,false), -"He8" => AMEdata(3924.5210,0.0111,true,2534.7627,7.5600,true), [2,6] => AMEdata(3924.5210,0.0111,true,2534.7627,7.5600,true), -"Li8" => AMEdata(5159.7124,0.0059,true,2032.6182,0.0472,true), [3,5] => AMEdata(5159.7124,0.0059,true,2032.6182,0.0472,true), -"Be8" => AMEdata(7062.4356,0.0044,true,18898.6440,0.0792,true), [4,4] => AMEdata(7062.4356,0.0044,true,18898.6440,0.0792,true), -"B8" => AMEdata(4717.1551,0.1250,true,12826.3018,25.1702,true), [5,3] => AMEdata(4717.1551,0.1250,true,12826.3018,25.1702,true), -"C8" => AMEdata(3101.5242,2.2804,true,NaN ,NaN ,true), [6,2] => AMEdata(3101.5242,2.2804,true,NaN ,NaN ,true), -"He9" => AMEdata(3349.0380,5.2018,true,-1254.8254,46.8165,true), [2,7] => AMEdata(3349.0380,5.2018,true,-1254.8254,46.8165,true), -"Li9" => AMEdata(5037.7685,0.0207,true,4062.2175,0.1922,true), [3,6] => AMEdata(5037.7685,0.0207,true,4062.2175,0.1922,true), -"Be9" => AMEdata(6462.6693,0.0085,true,1664.5388,0.0843,true), [4,5] => AMEdata(6462.6693,0.0085,true,1664.5388,0.0843,true), -"B9" => AMEdata(6257.0713,0.1003,true,18576.4012,1.3470,true), [5,4] => AMEdata(6257.0713,0.1003,true,18576.4012,1.3470,true), -"C9" => 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AMEdata(7105.0317,0.0359,true,14645.1614,2.0100,true), -"Al21" => AMEdata(6297,29,false,NaN ,NaN ,true), [13,8] => AMEdata(6297,29,false,NaN ,NaN ,true), -"C22" => AMEdata(5421.0778,10.5223,true,103,640,false), [6,16] => AMEdata(5421.0778,10.5223,true,103,640,false), -"N22" => AMEdata(6378.5347,9.4445,true,1538.4289,247.2672,true), [7,15] => AMEdata(6378.5347,9.4445,true,1538.4289,247.2672,true), -"O22" => AMEdata(7364.8722,2.5873,true,6850.3198,58.1722,true), [8,14] => AMEdata(7364.8722,2.5873,true,6850.3198,58.1722,true), -"F22" => AMEdata(7624.2954,0.5636,true,5230.3370,12.5290,true), [9,13] => AMEdata(7624.2954,0.5636,true,5230.3370,12.5290,true), -"Ne22" => AMEdata(8080.4656,0.0008,true,10364.2574,0.0424,true), [10,12] => AMEdata(8080.4656,0.0008,true,10364.2574,0.0424,true), -"Na22" => AMEdata(7915.6624,0.0060,true,11067.8522,0.1384,true), [11,11] => AMEdata(7915.6624,0.0060,true,11067.8522,0.1384,true), -"Mg22" => AMEdata(7662.7645,0.0072,true,19375.1551,0.7711,true), [12,10] => AMEdata(7662.7645,0.0072,true,19375.1551,0.7711,true), -"Al22" => AMEdata(6782,18,false,16960,721,false), [13,9] => AMEdata(6782,18,false,16960,721,false), -"Si22" => AMEdata(6044,23,false,NaN ,NaN ,true), [14,8] => AMEdata(6044,23,false,NaN ,NaN ,true), -"C23" => AMEdata(5077,43,false,-2488,1023,false), [6,17] => AMEdata(5077,43,false,-2488,1023,false), -"N23" => AMEdata(6236.6721,18.2856,true,3115.6936,469.0960,true), [7,16] => AMEdata(6236.6721,18.2856,true,3115.6936,469.0960,true), -"O23" => AMEdata(7163.4856,5.2918,true,2732.9795,134.3643,true), [8,15] => AMEdata(7163.4856,5.2918,true,2732.9795,134.3643,true), -"F23" => AMEdata(7622.3447,1.4487,true,7579.4305,35.5526,true), [9,14] => AMEdata(7622.3447,1.4487,true,7579.4305,35.5526,true), -"Ne23" => AMEdata(7955.2561,0.0045,true,5200.6473,0.1029,true), [10,13] => AMEdata(7955.2561,0.0045,true,5200.6473,0.1029,true), -"Na23" => AMEdata(8111.4936,0.0002,true,12419.7801,0.1318,true), [11,12] => AMEdata(8111.4936,0.0002,true,12419.7801,0.1318,true), -"Mg23" => AMEdata(7901.1229,0.0014,true,13145.0063,0.1624,true), [12,11] => AMEdata(7901.1229,0.0014,true,13145.0063,0.1624,true), -"Al23" => AMEdata(7335.7275,0.0150,true,19525,401,false), [13,10] => AMEdata(7335.7275,0.0150,true,19525,401,false), -"Si23" => AMEdata(6554,22,false,17762,707,false), [14,9] => AMEdata(6554,22,false,17762,707,false), -"N24" => AMEdata(5887,17,false,-2146,581,false), [7,17] => AMEdata(5887,17,false,-2146,581,false), -"O24" => AMEdata(7039.6855,6.8698,true,4192.2843,204.9326,true), [8,16] => AMEdata(7039.6855,6.8698,true,4192.2843,204.9326,true), -"F24" => AMEdata(7463.5831,4.0696,true,3812.0656,103.1976,true), [9,15] => AMEdata(7463.5831,4.0696,true,3812.0656,103.1976,true), -"Ne24" => AMEdata(7993.3252,0.0214,true,8868.9154,0.5226,true), [10,14] => AMEdata(7993.3252,0.0214,true,8868.9154,0.5226,true), -"Na24" => AMEdata(8063.4882,0.0007,true,6959.3653,0.0165,true), [11,13] => AMEdata(8063.4882,0.0007,true,6959.3653,0.0165,true), -"Mg24" => AMEdata(8260.7103,0.0006,true,16531.2216,0.0343,true), [12,12] => AMEdata(8260.7103,0.0006,true,16531.2216,0.0343,true), -"Al24" => AMEdata(7649.5806,0.0095,true,14868.2013,0.4132,true), [13,11] => AMEdata(7649.5806,0.0095,true,14868.2013,0.4132,true), -"Si24" => AMEdata(7167.2329,0.8113,true,21276,501,false), [14,10] => AMEdata(7167.2329,0.8113,true,21276,501,false), -"P24" => AMEdata(6165,21,false,NaN ,NaN ,true), [15,9] => AMEdata(6165,21,false,NaN ,NaN ,true), -"N25" => AMEdata(5613,20,false,-973,643,false), [7,18] => AMEdata(5613,20,false,-973,643,false), -"O25" => AMEdata(6727.8058,6.6034,true,-757.3077,8.3205,true), [8,17] => AMEdata(6727.8058,6.6034,true,-757.3077,8.3205,true), -"F25" => AMEdata(7336.3065,3.8577,true,4281.6671,137.2612,true), [9,16] => AMEdata(7336.3065,3.8577,true,4281.6671,137.2612,true), -"Ne25" => AMEdata(7839.7994,1.1618,true,4155.1786,29.0499,true), [10,15] => AMEdata(7839.7994,1.1618,true,4155.1786,29.0499,true), -"Na25" => AMEdata(8101.3979,0.0480,true,9011.2310,1.2001,true), [11,14] => AMEdata(8101.3979,0.0480,true,9011.2310,1.2001,true), -"Mg25" => AMEdata(8223.5028,0.0019,true,7330.5219,0.0471,true), [12,13] => AMEdata(8223.5028,0.0019,true,7330.5219,0.0471,true), -"Al25" => AMEdata(8021.1366,0.0026,true,16938.4799,0.2369,true), [13,12] => AMEdata(8021.1366,0.0026,true,16938.4799,0.2369,true), -"Si25" => AMEdata(7480.1109,0.4000,true,14989.1820,21.8898,true), [14,11] => AMEdata(7480.1109,0.4000,true,14989.1820,21.8898,true), -"P25" => AMEdata(6794,16,false,21901,640,false), [15,10] => AMEdata(6794,16,false,21901,640,false), -"O26" => AMEdata(6497.4790,6.3442,true,739.3077,9.7073,true), [8,18] => AMEdata(6497.4790,6.3442,true,739.3077,9.7073,true), -"F26" => AMEdata(7082.2497,4.1164,true,730.8299,144.0693,true), [9,17] => AMEdata(7082.2497,4.1164,true,730.8299,144.0693,true), -"Ne26" => AMEdata(7751.9110,0.7088,true,5554.7015,34.3984,true), [10,16] => AMEdata(7751.9110,0.7088,true,5554.7015,34.3984,true), -"Na26" => AMEdata(8004.2013,0.1347,true,5574.2849,3.7016,true), [11,15] => AMEdata(8004.2013,0.1347,true,5574.2849,3.7016,true), -"Mg26" => AMEdata(8333.8711,0.0011,true,11093.0797,0.0443,true), [12,14] => AMEdata(8333.8711,0.0011,true,11093.0797,0.0443,true), -"Al26" => AMEdata(8149.7653,0.0026,true,11365.4835,0.0717,true), [13,13] => AMEdata(8149.7653,0.0026,true,11365.4835,0.0717,true), -"Si26" => AMEdata(7924.7083,0.0041,true,19039.6430,10.0006,true), [14,12] => AMEdata(7924.7083,0.0041,true,19039.6430,10.0006,true), -"P26" => AMEdata(7198,8,false,17288,445,false), [15,11] => AMEdata(7198,8,false,17288,445,false), -"S26" => AMEdata(6525,23,false,NaN ,NaN ,true), [16,10] => AMEdata(6525,23,false,NaN ,NaN ,true), -"O27" => AMEdata(6185,19,false,-1937,527,false), [8,19] => AMEdata(6185,19,false,-1937,527,false), -"F27" => AMEdata(6879.6662,4.4518,true,1612.4952,59.3534,true), [9,18] => AMEdata(6879.6662,4.4518,true,1612.4952,59.3534,true), -"Ne27" => AMEdata(7520.4151,3.3619,true,1501.5217,92.6221,true), [10,17] => AMEdata(7520.4151,3.3619,true,1501.5217,92.6221,true), -"Na27" => AMEdata(7956.9467,0.1380,true,6728.3282,5.1134,true), [11,16] => AMEdata(7956.9467,0.1380,true,6728.3282,5.1134,true), -"Mg27" => AMEdata(8263.8525,0.0018,true,6443.3687,0.0388,true), [12,15] => AMEdata(8263.8525,0.0018,true,6443.3687,0.0388,true), -"Al27" => AMEdata(8331.5533,0.0018,true,13058.0422,0.0814,true), [13,14] => AMEdata(8331.5533,0.0018,true,13058.0422,0.0814,true), -"Si27" => AMEdata(8124.3420,0.0040,true,13314.8200,0.1520,true), [14,13] => AMEdata(8124.3420,0.0040,true,13314.8200,0.1520,true), -"P27" => AMEdata(7661.0894,0.3334,true,19703,196,false), [15,12] => AMEdata(7661.0894,0.3334,true,19703,196,false), -"S27" => AMEdata(6960,15,false,18261,721,false), [16,11] => AMEdata(6960,15,false,18261,721,false), -"O28" => AMEdata(5988,25,false,661,859,false), [8,20] => AMEdata(5988,25,false,661,859,false), -"F28" => AMEdata(6626.8567,4.2981,true,-199.0000,6.0000,true), [9,19] => AMEdata(6626.8567,4.2981,true,-199.0000,6.0000,true), -"Ne28" => AMEdata(7388.3463,4.5024,true,3822.4899,155.3457,true), [10,18] => AMEdata(7388.3463,4.5024,true,3822.4899,155.3457,true), -"Na28" => AMEdata(7799.2644,0.3659,true,3541.8428,10.9030,true), [11,17] => AMEdata(7799.2644,0.3659,true,3541.8428,10.9030,true), -"Mg28" => AMEdata(8272.4531,0.0093,true,8504.6694,0.2651,true), [12,16] => AMEdata(8272.4531,0.0093,true,8504.6694,0.2651,true), -"Al28" => AMEdata(8309.8969,0.0018,true,7725.1740,0.0110,true), [13,15] => AMEdata(8309.8969,0.0018,true,7725.1740,0.0110,true), -"Si28" => AMEdata(8447.7445,0.0002,true,17179.6099,0.1074,true), [14,14] => AMEdata(8447.7445,0.0002,true,17179.6099,0.1074,true), -"P28" => AMEdata(7907.4842,0.0410,true,14560.1422,9.0735,true), [15,13] => AMEdata(7907.4842,0.0410,true,14560.1422,9.0735,true), -"S28" => AMEdata(7478.7911,5.7143,true,21489,431,false), [16,12] => AMEdata(7478.7911,5.7143,true,21489,431,false), -"Cl28" => AMEdata(6587,18,false,NaN ,NaN ,true), [17,11] => AMEdata(6587,18,false,NaN ,NaN ,true), -"F29" => AMEdata(6444.0314,18.1160,true,1324.9238,538.9707,true), [9,20] => AMEdata(6444.0314,18.1160,true,1324.9238,538.9707,true), -"Ne29" => AMEdata(7167.0673,5.1553,true,971.2532,195.5626,true), [10,19] => AMEdata(7167.0673,5.1553,true,971.2532,195.5626,true), -"Na29" => AMEdata(7682.1522,0.2530,true,4403.0090,12.6022,true), [11,18] => AMEdata(7682.1522,0.2530,true,4403.0090,12.6022,true), -"Mg29" => AMEdata(8113.5317,0.0119,true,3663.7325,0.4321,true), [12,17] => AMEdata(8113.5317,0.0119,true,3663.7325,0.4321,true), -"Al29" => AMEdata(8348.4647,0.0119,true,9428.3609,0.3481,true), [13,16] => AMEdata(8348.4647,0.0119,true,9428.3609,0.3481,true), -"Si29" => AMEdata(8448.6361,0.0002,true,8473.6025,0.0005,true), [14,15] => AMEdata(8448.6361,0.0002,true,8473.6025,0.0005,true), -"P29" => AMEdata(8251.2368,0.0124,true,17876.3107,1.2021,true), [15,14] => AMEdata(8251.2368,0.0124,true,17876.3107,1.2021,true), -"S29" => AMEdata(7746.3826,0.4497,true,15238.9444,160.5306,true), [16,13] => AMEdata(7746.3826,0.4497,true,15238.9444,160.5306,true), -"Cl29" => AMEdata(7129,7,false,22319,534,false), [17,12] => AMEdata(7129,7,false,22319,534,false), -"Ar29" => AMEdata(6276,15,false,NaN ,NaN ,true), [18,11] => AMEdata(6276,15,false,NaN ,NaN ,true), -"F30" => AMEdata(6205,17,false,-739,725,false), [9,21] => AMEdata(6205,17,false,-739,725,false), -"Ne30" => AMEdata(7034.5317,8.4417,true,3191.0012,294.0876,true), [10,20] => AMEdata(7034.5317,8.4417,true,3191.0012,294.0876,true), -"Na30" => AMEdata(7501.9685,0.1576,true,2276.6421,8.7275,true), [11,19] => AMEdata(7501.9685,0.1576,true,2276.6421,8.7275,true), -"Mg30" => AMEdata(8054.4250,0.0432,true,6340.3306,1.3399,true), [12,18] => AMEdata(8054.4250,0.0432,true,6340.3306,1.3399,true), -"Al30" => AMEdata(8261.1049,0.0645,true,5727.6723,1.9660,true), [13,17] => AMEdata(8261.1049,0.0645,true,5727.6723,1.9660,true), -"Si30" => AMEdata(8520.6549,0.0008,true,10609.1989,0.0216,true), [14,16] => AMEdata(8520.6549,0.0008,true,10609.1989,0.0216,true), -"P30" => AMEdata(8353.5064,0.0022,true,11319.3249,0.3648,true), [15,15] => AMEdata(8353.5064,0.0022,true,11319.3249,0.3648,true), -"S30" => AMEdata(8122.7081,0.0069,true,19036.1491,13.0425,true), [16,14] => AMEdata(8122.7081,0.0069,true,19036.1491,13.0425,true), -"Cl30" => AMEdata(7472.1698,0.7959,true,17419,190,false), [17,13] => AMEdata(7472.1698,0.7959,true,17419,190,false), -"Ar30" => AMEdata(6866,6,false,23969,474,false), [18,12] => AMEdata(6866,6,false,23969,474,false), -"F31" => AMEdata(6011,17,false,189,732,false), [9,22] => AMEdata(6011,17,false,189,732,false), -"Ne31" => AMEdata(6813.0902,8.5869,true,169.8440,126.5406,true), [10,21] => AMEdata(6813.0902,8.5869,true,169.8440,126.5406,true), -"Na31" => AMEdata(7398.6778,0.4507,true,4299.9564,14.7503,true), [11,20] => AMEdata(7398.6778,0.4507,true,4299.9564,14.7503,true), -"Mg31" => AMEdata(7869.1886,0.0992,true,2312.0974,3.3355,true), [12,19] => AMEdata(7869.1886,0.0992,true,2312.0974,3.3355,true), -"Al31" => AMEdata(8225.5180,0.0721,true,7157.9103,2.9571,true), [13,18] => AMEdata(8225.5180,0.0721,true,7157.9103,2.9571,true), -"Si31" => AMEdata(8458.2916,0.0014,true,6587.3930,0.0376,true), [14,17] => AMEdata(8458.2916,0.0014,true,6587.3930,0.0376,true), -"P31" => AMEdata(8481.1677,0.0002,true,12311.0066,0.0652,true), [15,16] => AMEdata(8481.1677,0.0002,true,12311.0066,0.0652,true), -"S31" => AMEdata(8281.8013,0.0074,true,13054.5951,0.3083,true), [16,15] => AMEdata(8281.8013,0.0074,true,13054.5951,0.3083,true), -"Cl31" => AMEdata(7869.2101,0.1112,true,19780.4181,24.1235,true), [17,14] => AMEdata(7869.2101,0.1112,true,19780.4181,24.1235,true), -"Ar31" => AMEdata(7252,6,false,18817,268,false), [18,13] => AMEdata(7252,6,false,18817,268,false), -"K31" => AMEdata(6487,10,false,NaN ,NaN ,true), [19,12] => AMEdata(6487,10,false,NaN ,NaN ,true), -"Ne32" => AMEdata(6671,16,false,2254,569,false), [10,22] => AMEdata(6671,16,false,2254,569,false), -"Na32" => AMEdata(7219.8815,1.1644,true,1677.1979,39.7934,true), [11,21] => AMEdata(7219.8815,1.1644,true,1677.1979,39.7934,true), -"Mg32" => AMEdata(7803.8411,0.1019,true,5778.0669,4.4809,true), [12,20] => AMEdata(7803.8411,0.1019,true,5778.0669,4.4809,true), -"Al32" => AMEdata(8100.3449,0.2241,true,4219.9777,7.5128,true), [13,19] => AMEdata(8100.3449,0.2241,true,4219.9777,7.5128,true), -"Si32" => AMEdata(8481.4690,0.0093,true,9199.9699,0.3012,true), [14,18] => AMEdata(8481.4690,0.0093,true,9199.9699,0.3012,true), -"P32" => AMEdata(8464.1203,0.0013,true,7935.6500,0.0400,true), [15,17] => AMEdata(8464.1203,0.0013,true,7935.6500,0.0400,true), -"S32" => AMEdata(8493.1301,0.0002,true,15044.3237,0.2292,true), [16,16] => AMEdata(8493.1301,0.0002,true,15044.3237,0.2292,true), -"Cl32" => AMEdata(8072.4058,0.0176,true,14371.4714,3.4920,true), [17,15] => AMEdata(8072.4058,0.0176,true,14371.4714,3.4920,true), -"Ar32" => AMEdata(7700.0089,0.0553,true,21597,200,false), [18,14] => AMEdata(7700.0089,0.0553,true,21597,200,false), -"K32" => AMEdata(6920,12,false,20342,500,false), [19,13] => AMEdata(6920,12,false,20342,500,false), -"Ne33" => AMEdata(6436,18,false,-1060,783,false), [10,23] => AMEdata(6436,18,false,-1060,783,false), -"Na33" => AMEdata(7089.9262,13.6337,true,2931.3567,451.4519,true), [11,22] => AMEdata(7089.9262,13.6337,true,2931.3567,451.4519,true), -"Mg33" => AMEdata(7636.4382,0.0807,true,2279.5444,4.2098,true), [12,21] => AMEdata(7636.4382,0.0807,true,2279.5444,4.2098,true), -"Al33" => AMEdata(8020.6172,0.2117,true,5469.3317,10.0126,true), [13,20] => AMEdata(8020.6172,0.2117,true,5469.3317,10.0126,true), -"Si33" => AMEdata(8361.0596,0.0212,true,4507.9570,0.7596,true), [14,19] => AMEdata(8361.0596,0.0212,true,4507.9570,0.7596,true), -"P33" => AMEdata(8513.8073,0.0330,true,10103.7921,1.0907,true), [15,18] => AMEdata(8513.8073,0.0330,true,10103.7921,1.0907,true), -"S33" => AMEdata(8497.6304,0.0002,true,8641.6392,0.0005,true), [16,17] => AMEdata(8497.6304,0.0002,true,8641.6392,0.0005,true), -"Cl33" => AMEdata(8304.7557,0.0118,true,15739.9523,0.6843,true), [17,16] => AMEdata(8304.7557,0.0118,true,15739.9523,0.6843,true), -"Ar33" => AMEdata(7928.9559,0.0121,true,15255.2606,1.8146,true), [18,15] => AMEdata(7928.9559,0.0121,true,15255.2606,1.8146,true), -"K33" => AMEdata(7392,6,false,22521,447,false), [19,14] => AMEdata(7392,6,false,22521,447,false), -"Ca33" => AMEdata(6657,12,false,NaN ,NaN ,true), [20,13] => AMEdata(6657,12,false,NaN ,NaN ,true), -"Ne34" => AMEdata(6287,15,false,1360,789,false), [10,24] => AMEdata(6287,15,false,1360,789,false), -"Na34" => AMEdata(6886.4377,17.6299,true,171.3166,749.4802,true), [11,23] => AMEdata(6886.4377,17.6299,true,171.3166,749.4802,true), -"Mg34" => AMEdata(7550.3919,0.2027,true,4710.8668,7.3897,true), [12,22] => AMEdata(7550.3919,0.2027,true,4710.8668,7.3897,true), -"Al34" => AMEdata(7860.3506,0.0619,true,2571.5547,7.2963,true), [13,21] => AMEdata(7860.3506,0.0619,true,2571.5547,7.2963,true), -"Si34" => AMEdata(8337.1659,0.0236,true,7548.6740,1.0629,true), [14,20] => AMEdata(8337.1659,0.0236,true,7548.6740,1.0629,true), -"P34" => AMEdata(8448.1856,0.0238,true,6282.6692,1.3582,true), [15,19] => AMEdata(8448.1856,0.0238,true,6282.6692,1.3582,true), -"S34" => AMEdata(8583.4986,0.0013,true,11417.1492,0.0446,true), [16,18] => AMEdata(8583.4986,0.0013,true,11417.1492,0.0446,true), -"Cl34" => AMEdata(8398.9706,0.0014,true,11508.0637,0.3938,true), [17,17] => AMEdata(8398.9706,0.0014,true,11508.0637,0.3938,true), -"Ar34" => AMEdata(8197.6724,0.0023,true,17065.3159,0.4080,true), [18,16] => AMEdata(8197.6724,0.0023,true,17065.3159,0.4080,true), -"K34" => AMEdata(7670,6,false,16832,280,false), [19,15] => AMEdata(7670,6,false,16832,280,false), -"Ca34" => AMEdata(7173,9,false,24211,500,false), [20,14] => AMEdata(7173,9,false,24211,500,false), -"Na35" => AMEdata(6745,19,false,1920,300,false), [11,24] => AMEdata(6745,19,false,1920,300,false), -"Mg35" => AMEdata(7356.2338,7.7048,true,754.8562,269.7556,true), [12,23] => AMEdata(7356.2338,7.7048,true,754.8562,269.7556,true), -"Al35" => AMEdata(7787.1243,0.2103,true,5297.4290,7.6539,true), [13,22] => AMEdata(7787.1243,0.2103,true,5297.4290,7.6539,true), -"Si35" => AMEdata(8169.5644,1.0245,true,2471.1141,35.8663,true), [14,21] => AMEdata(8169.5644,1.0245,true,2471.1141,35.8663,true), -"P35" => AMEdata(8446.2496,0.0533,true,8380.4257,2.0348,true), [15,20] => AMEdata(8446.2496,0.0533,true,8380.4257,2.0348,true), -"S35" => AMEdata(8537.8511,0.0012,true,6985.8384,0.0387,true), [16,19] => AMEdata(8537.8511,0.0012,true,6985.8384,0.0387,true), -"Cl35" => AMEdata(8520.2790,0.0010,true,12644.7639,0.0506,true), [17,18] => AMEdata(8520.2790,0.0010,true,12644.7639,0.0506,true), -"Ar35" => AMEdata(8327.4621,0.0194,true,12740.3140,0.6839,true), [18,17] => AMEdata(8327.4621,0.0194,true,12740.3140,0.6839,true), -"K35" => AMEdata(7965.8409,0.0146,true,18024,196,false), [19,16] => AMEdata(7965.8409,0.0146,true,18024,196,false), -"Ca35" => AMEdata(7476,6,false,17771,361,false), [20,15] => AMEdata(7476,6,false,17771,361,false), -"Sc35" => AMEdata(6828,11,false,NaN ,NaN ,true), [21,14] => AMEdata(6828,11,false,NaN ,NaN ,true), -"Na36" => AMEdata(6557,19,false,-0,150,false), [11,25] => AMEdata(6557,19,false,-0,150,false), -"Mg36" => AMEdata(7244.4202,19.1733,true,3330.9446,741.0451,true), [12,24] => AMEdata(7244.4202,19.1733,true,3330.9446,741.0451,true), -"Al36" => AMEdata(7623.5154,4.1529,true,1897.2041,149.6858,true), [13,23] => AMEdata(7623.5154,4.1529,true,1897.2041,149.6858,true), -"Si36" => AMEdata(8112.5199,1.9944,true,6115.9633,80.2535,true), [14,22] => AMEdata(8112.5199,1.9944,true,6115.9633,80.2535,true), -"P36" => AMEdata(8307.8692,0.3643,true,3464.5535,13.2432,true), [15,21] => AMEdata(8307.8692,0.3643,true,3464.5535,13.2432,true), -"S36" => AMEdata(8575.3900,0.0052,true,9889.2491,0.1905,true), [16,20] => AMEdata(8575.3900,0.0052,true,9889.2491,0.1905,true), -"Cl36" => AMEdata(8521.9322,0.0010,true,8579.7945,0.0048,true), [17,19] => AMEdata(8521.9322,0.0010,true,8579.7945,0.0048,true), -"Ar36" => AMEdata(8519.9096,0.0008,true,15255.5716,0.6808,true), [18,18] => AMEdata(8519.9096,0.0008,true,15255.5716,0.6808,true), -"K36" => AMEdata(8142.2233,0.0090,true,14315.6064,0.6068,true), [19,17] => AMEdata(8142.2233,0.0090,true,14315.6064,0.6068,true), -"Ca36" => AMEdata(7815.8799,1.1111,true,19713,204,false), [20,16] => AMEdata(7815.8799,1.1111,true,19713,204,false), -"Sc36" => AMEdata(7166,8,false,19021,500,false), [21,15] => AMEdata(7166,8,false,19021,500,false), -"Na37" => AMEdata(6403,19,false,840,212,false), [11,26] => AMEdata(6403,19,false,840,212,false), -"Mg37" => AMEdata(7055.1115,18.8905,true,240.0000,110.0000,true), [12,25] => AMEdata(7055.1115,18.8905,true,240.0000,110.0000,true), -"Al37" => AMEdata(7531.3160,4.8715,true,4212.1380,234.1786,true), [13,24] => AMEdata(7531.3160,4.8715,true,4212.1380,234.1786,true), -"Si37" => AMEdata(7952.9033,3.0759,true,2206.7049,134.5638,true), [14,23] => AMEdata(7952.9033,3.0759,true,2206.7049,134.5638,true), -"P37" => AMEdata(8267.5561,1.0256,true,6816.2857,40.1489,true), [15,22] => AMEdata(8267.5561,1.0256,true,6816.2857,40.1489,true), -"S37" => AMEdata(8459.9363,0.0054,true,4303.6031,0.0630,true), [16,21] => AMEdata(8459.9363,0.0054,true,4303.6031,0.0630,true), -"Cl37" => AMEdata(8570.2816,0.0014,true,10310.8617,0.0640,true), [17,20] => AMEdata(8570.2816,0.0014,true,10310.8617,0.0640,true), -"Ar37" => AMEdata(8527.1406,0.0056,true,8787.4546,0.2084,true), [18,19] => AMEdata(8527.1406,0.0056,true,8787.4546,0.2084,true), -"K37" => AMEdata(8339.8480,0.0025,true,15454.3377,0.3381,true), [19,18] => AMEdata(8339.8480,0.0025,true,15454.3377,0.3381,true), -"Ca37" => AMEdata(8003.4567,0.0171,true,14756.2218,40.0050,true), [20,17] => AMEdata(8003.4567,0.0171,true,14756.2218,40.0050,true), -"Sc37" => AMEdata(7525,8,false,20442,424,false), [21,16] => AMEdata(7525,8,false,20442,424,false), -"Ti37" => AMEdata(6926,11,false,NaN ,NaN ,true), [22,15] => AMEdata(6926,11,false,NaN ,NaN ,true), -"Na38" => AMEdata(6216,19,false,-700,200,false), [11,27] => AMEdata(6216,19,false,-700,200,false), -"Mg38" => AMEdata(6928,13,false,2209,861,false), [12,26] => AMEdata(6928,13,false,2209,861,false), -"Al38" => AMEdata(7370,4,false,1411,234,false), [13,25] => AMEdata(7370,4,false,1411,234,false), -"Si38" => AMEdata(7892.8297,2.7577,true,5670.1051,154.7067,true), [14,24] => AMEdata(7892.8297,2.7577,true,5670.1051,154.7067,true), -"P38" => AMEdata(8147.2749,1.9100,true,3696.8704,81.9022,true), [15,23] => AMEdata(8147.2749,1.9100,true,3696.8704,81.9022,true), -"S38" => AMEdata(8448.7829,0.1887,true,8036.1081,7.1745,true), [16,22] => AMEdata(8448.7829,0.1887,true,8036.1081,7.1745,true), -"Cl38" => AMEdata(8505.4817,0.0026,true,6107.8823,0.0832,true), [17,21] => AMEdata(8505.4817,0.0026,true,6107.8823,0.0832,true), -"Ar38" => AMEdata(8614.2807,0.0051,true,11838.4660,0.2841,true), [18,20] => AMEdata(8614.2807,0.0051,true,11838.4660,0.2841,true), -"K38" => AMEdata(8438.0593,0.0051,true,12071.8765,0.2167,true), [19,19] => AMEdata(8438.0593,0.0051,true,12071.8765,0.2167,true), -"Ca38" => AMEdata(8240.0434,0.0051,true,16993.7515,0.6634,true), [20,18] => AMEdata(8240.0434,0.0051,true,16993.7515,0.6634,true), -"Sc38" => AMEdata(7751,5,false,16101,361,false), [21,17] => AMEdata(7751,5,false,16101,361,false), -"Ti38" => AMEdata(7319,8,false,21871,500,false), [22,16] => AMEdata(7319,8,false,21871,500,false), -"Na39" => AMEdata(6056,19,false,-0,200,false), [11,28] => AMEdata(6056,19,false,-0,200,false), -"Mg39" => AMEdata(6734,13,false,-630,100,false), [12,27] => AMEdata(6734,13,false,-630,100,false), -"Al39" => AMEdata(7260,8,false,3051,335,false), [13,26] => AMEdata(7260,8,false,3051,335,false), -"Si39" => AMEdata(7730.9793,3.4752,true,1580.6672,171.3202,true), [14,25] => AMEdata(7730.9793,3.4752,true,1580.6672,171.3202,true), -"P39" => AMEdata(8097.9701,2.8883,true,6224.3889,134.0028,true), [15,24] => AMEdata(8097.9701,2.8883,true,6224.3889,134.0028,true), -"S39" => AMEdata(8344.2698,1.2821,true,4372.7738,50.5118,true), [16,23] => AMEdata(8344.2698,1.2821,true,4372.7738,50.5118,true), -"Cl39" => AMEdata(8494.4032,0.0444,true,8073.4201,1.7333,true), [17,22] => AMEdata(8494.4032,0.0444,true,8073.4201,1.7333,true), -"Ar39" => AMEdata(8562.5988,0.1282,true,6598.6867,5.0038,true), [18,21] => AMEdata(8562.5988,0.1282,true,6598.6867,5.0038,true), -"K39" => AMEdata(8557.0258,0.0003,true,13077.7537,0.1953,true), [19,20] => AMEdata(8557.0258,0.0003,true,13077.7537,0.1953,true), -"Ca39" => AMEdata(8369.6711,0.0153,true,13295.5213,0.6271,true), [20,19] => AMEdata(8369.6711,0.0153,true,13295.5213,0.6271,true), -"Sc39" => AMEdata(8013.4575,0.6154,true,17995,202,false), [21,18] => AMEdata(8013.4575,0.6154,true,17995,202,false), -"Ti39" => AMEdata(7566,5,false,16941,361,false), [22,17] => AMEdata(7566,5,false,16941,361,false), -"V39" => AMEdata(7031,10,false,NaN ,NaN ,true), [23,16] => AMEdata(7031,10,false,NaN ,NaN ,true), -"Mg40" => AMEdata(6598,13,false,1297,716,false), [12,28] => AMEdata(6598,13,false,1297,716,false), -"Al40" => AMEdata(7097,7,false,740,424,false), [13,27] => AMEdata(7097,7,false,740,424,false), -"Si40" => AMEdata(7655.8247,3.0498,true,4724.7939,182.3478,true), [14,26] => AMEdata(7655.8247,3.0498,true,4724.7939,182.3478,true), -"P40" => AMEdata(7981.4177,2.0902,true,3435.8718,140.2816,true), [15,25] => AMEdata(7981.4177,2.0902,true,3435.8718,140.2816,true), -"S40" => AMEdata(8329.3255,0.0996,true,7746.4960,50.1583,true), [16,24] => AMEdata(8329.3255,0.0996,true,7746.4960,50.1583,true), -"Cl40" => AMEdata(8427.7660,0.8016,true,5828.9185,32.1123,true), [17,23] => AMEdata(8427.7660,0.8016,true,5828.9185,32.1123,true), -"Ar40" => AMEdata(8595.2594,0.0002,true,9869.0227,5.0000,true), [18,22] => AMEdata(8595.2594,0.0002,true,9869.0227,5.0000,true), -"K40" => AMEdata(8538.0907,0.0014,true,7799.6195,0.0559,true), [19,21] => AMEdata(8538.0907,0.0014,true,7799.6195,0.0559,true), -"Ca40" => AMEdata(8551.3046,0.0006,true,15635.0134,0.5965,true), [20,20] => AMEdata(8551.3046,0.0006,true,15635.0134,0.5965,true), -"Sc40" => AMEdata(8173.6697,0.0707,true,14421.9445,24.1661,true), [21,19] => AMEdata(8173.6697,0.0707,true,14421.9445,24.1661,true), -"Ti40" => AMEdata(7865.8632,1.7061,true,19565,212,false), [22,18] => AMEdata(7865.8632,1.7061,true,19565,212,false), -"V40" => AMEdata(7310,7,false,18172,500,false), [23,17] => AMEdata(7310,7,false,18172,500,false), -"Mg41" => AMEdata(6425,12,false,-479,707,false), [12,29] => AMEdata(6425,12,false,-479,707,false), -"Al41" => AMEdata(6980,10,false,2302,500,false), [13,28] => AMEdata(6980,10,false,2302,500,false), -"Si41" => AMEdata(7482,7,false,538,324,false), [14,27] => AMEdata(7482,7,false,538,324,false), -"P41" => AMEdata(7906.5513,2.9308,true,4911.8962,146.3872,true), [15,26] => AMEdata(7906.5513,2.9308,true,4911.8962,146.3872,true), -"S41" => AMEdata(8229.6358,0.1000,true,4242.0484,5.7145,true), [16,25] => AMEdata(8229.6358,0.1000,true,4242.0484,5.7145,true), -"Cl41" => AMEdata(8412.9593,1.6762,true,7820.6912,75.8361,true), [17,24] => AMEdata(8412.9593,1.6762,true,7820.6912,75.8361,true), -"Ar41" => AMEdata(8534.3733,0.0085,true,6098.9277,0.3473,true), [18,23] => AMEdata(8534.3733,0.0085,true,6098.9277,0.3473,true), -"K41" => AMEdata(8576.0731,0.0003,true,10095.3700,0.0560,true), [19,22] => AMEdata(8576.0731,0.0003,true,10095.3700,0.0560,true), -"Ca41" => AMEdata(8546.7075,0.0034,true,8362.8243,0.1362,true), [20,21] => AMEdata(8546.7075,0.0034,true,8362.8243,0.1362,true), -"Sc41" => AMEdata(8369.1979,0.0019,true,16190.3254,2.8291,true), [21,20] => AMEdata(8369.1979,0.0019,true,16190.3254,2.8291,true), -"Ti41" => AMEdata(8034.3889,0.6816,true,14775.4180,73.7436,true), [22,19] => AMEdata(8034.3889,0.6816,true,14775.4180,73.7436,true), -"V41" => AMEdata(7625,5,false,20231,361,false), [23,18] => AMEdata(7625,5,false,20231,361,false), -"Cr41" => AMEdata(7116,10,false,NaN ,NaN ,true), [24,17] => AMEdata(7116,10,false,NaN ,NaN ,true), -"Al42" => AMEdata(6829,12,false,672,640,false), [13,29] => AMEdata(6829,12,false,672,640,false), -"Si42" => AMEdata(7410,7,false,4432,424,false), [14,28] => AMEdata(7410,7,false,4432,424,false), -"P42" => AMEdata(7765.9122,2.2621,true,1999.7084,153.1857,true), [15,27] => AMEdata(7765.9122,2.2621,true,1999.7084,153.1857,true), -"S42" => AMEdata(8193.2275,0.0665,true,6700.4858,4.9606,true), [16,26] => AMEdata(8193.2275,0.0665,true,6700.4858,4.9606,true), -"Cl42" => AMEdata(8345.8864,1.4194,true,5595.8963,90.9777,true), [17,25] => AMEdata(8345.8864,1.4194,true,5595.8963,90.9777,true), -"Ar42" => AMEdata(8555.6141,0.1375,true,9426.4865,5.7858,true), [18,24] => AMEdata(8555.6141,0.1375,true,9426.4865,5.7858,true), -"K42" => AMEdata(8551.2571,0.0025,true,7533.8000,0.1061,true), [19,23] => AMEdata(8551.2571,0.0025,true,7533.8000,0.1061,true), -"Ca42" => AMEdata(8616.5646,0.0035,true,11480.7032,0.0556,true), [20,22] => AMEdata(8616.5646,0.0035,true,11480.7032,0.0556,true), -"Sc42" => AMEdata(8444.9303,0.0037,true,11549.9610,0.1579,true), [21,21] => AMEdata(8444.9303,0.0037,true,11549.9610,0.1579,true), -"Ti42" => AMEdata(8259.2400,0.0064,true,17478.1327,27.9461,true), [22,20] => AMEdata(8259.2400,0.0064,true,17478.1327,27.9461,true), -"V42" => AMEdata(7824,5,false,16001,280,false), [23,19] => AMEdata(7824,5,false,16001,280,false), -"Cr42" => AMEdata(7456,7,false,21421,500,false), [24,18] => AMEdata(7456,7,false,21421,500,false), -"Al43" => AMEdata(6712,14,false,1791,781,false), [13,30] => AMEdata(6712,14,false,1791,781,false), -"Si43" => AMEdata(7251,9,false,581,500,false), [14,29] => AMEdata(7251,9,false,581,500,false), -"P43" => AMEdata(7681,7,false,4123,315,false), [15,28] => AMEdata(7681,7,false,4123,315,false), -"S43" => AMEdata(8063.8276,0.1156,true,2629.0309,5.7020,true), [16,27] => AMEdata(8063.8276,0.1156,true,2629.0309,5.7020,true), -"Cl43" => AMEdata(8323.8672,1.4386,true,7399.0588,85.9098,true), [17,26] => AMEdata(8323.8672,1.4386,true,7399.0588,85.9098,true), -"Ar43" => AMEdata(8488.2382,0.1235,true,5658.4507,7.8450,true), [18,25] => AMEdata(8488.2382,0.1235,true,5658.4507,7.8450,true), -"K43" => AMEdata(8576.2204,0.0095,true,9624.6817,0.4234,true), [19,24] => AMEdata(8576.2204,0.0095,true,9624.6817,0.4234,true), -"Ca43" => AMEdata(8600.6653,0.0053,true,7932.8974,0.1731,true), [20,23] => AMEdata(8600.6653,0.0053,true,7932.8974,0.1731,true), -"Sc43" => AMEdata(8530.8265,0.0433,true,12138.4650,1.8576,true), [21,22] => AMEdata(8530.8265,0.0433,true,12138.4650,1.8576,true), -"Ti43" => AMEdata(8352.8054,0.1330,true,12282.5556,5.7253,true), [22,21] => AMEdata(8352.8054,0.1330,true,12282.5556,5.7253,true), -"V43" => AMEdata(8069.5129,0.9965,true,18368,200,false), [23,20] => AMEdata(8069.5129,0.9965,true,18368,200,false), -"Cr43" => AMEdata(7680,5,false,17101,361,false), [24,19] => AMEdata(7680,5,false,17101,361,false), -"Mn43" => AMEdata(7213,9,false,NaN ,NaN ,true), [25,18] => AMEdata(7213,9,false,NaN ,NaN ,true), -"Si44" => AMEdata(7156,11,false,3091,640,false), [14,30] => AMEdata(7156,11,false,3091,640,false), -"P44" => AMEdata(7552,9,false,2002,500,false), [15,29] => AMEdata(7552,9,false,2002,500,false), -"S44" => AMEdata(7996.0154,0.1186,true,5080.0937,7.2051,true), [16,28] => AMEdata(7996.0154,0.1186,true,5080.0937,7.2051,true), -"Cl44" => AMEdata(8234.4788,1.9447,true,4390.7810,105.5845,true), [17,27] => AMEdata(8234.4788,1.9447,true,4390.7810,105.5845,true), -"Ar44" => AMEdata(8493.8411,0.0360,true,8734.7676,5.5407,true), [18,26] => AMEdata(8493.8411,0.0360,true,8734.7676,5.5407,true), -"K44" => AMEdata(8546.7023,0.0095,true,7277.4215,0.5862,true), [19,25] => AMEdata(8546.7023,0.0095,true,7277.4215,0.5862,true), -"Ca44" => AMEdata(8658.1769,0.0074,true,11131.1752,0.2345,true), [20,24] => AMEdata(8658.1769,0.0074,true,11131.1752,0.2345,true), -"Sc44" => AMEdata(8557.3805,0.0399,true,9699.2031,2.5512,true), [21,23] => AMEdata(8557.3805,0.0399,true,9699.2031,2.5512,true), -"Ti44" => AMEdata(8533.5215,0.0159,true,16304.3134,5.7616,true), [22,22] => AMEdata(8533.5215,0.0159,true,16304.3134,5.7616,true), -"V44" => AMEdata(8203.4567,0.1651,true,13963.0395,43.4602,true), [23,21] => AMEdata(8203.4567,0.1651,true,13963.0395,43.4602,true), -"Cr44" => AMEdata(7949.6265,1.1644,true,19523,207,false), [24,20] => AMEdata(7949.6265,1.1644,true,19523,207,false), -"Mn44" => AMEdata(7457,7,false,17981,500,false), [25,19] => AMEdata(7457,7,false,17981,500,false), -"Si45" => AMEdata(7004,13,false,291,781,false), [14,31] => AMEdata(7004,13,false,291,781,false), -"P45" => AMEdata(7456,11,false,3221,640,false), [15,30] => AMEdata(7456,11,false,3221,640,false), -"S45" => AMEdata(7867,7,false,2207,300,false), [16,29] => AMEdata(7867,7,false,2207,300,false), -"Cl45" => AMEdata(8181.5991,3.0259,true,5854.8891,160.8169,true), [17,28] => AMEdata(8181.5991,3.0259,true,5854.8891,160.8169,true), -"Ar45" => AMEdata(8419.9526,0.0114,true,5168.8590,1.6644,true), [18,27] => AMEdata(8419.9526,0.0114,true,5168.8590,1.6644,true), -"K45" => AMEdata(8554.6747,0.0116,true,8905.4638,0.6692,true), [19,26] => AMEdata(8554.6747,0.0116,true,8905.4638,0.6692,true), -"Ca45" => AMEdata(8630.5467,0.0081,true,7414.8186,0.1715,true), [20,25] => AMEdata(8630.5467,0.0081,true,7414.8186,0.1715,true), -"Sc45" => AMEdata(8618.9410,0.0147,true,11327.6044,1.8737,true), [21,24] => AMEdata(8618.9410,0.0147,true,11327.6044,1.8737,true), -"Ti45" => AMEdata(8555.7321,0.0186,true,9532.9981,1.0904,true), [22,23] => AMEdata(8555.7321,0.0186,true,9532.9981,1.0904,true), -"V45" => AMEdata(8380.0394,0.0192,true,16149.6805,7.3160,true), [23,22] => AMEdata(8380.0394,0.0192,true,16149.6805,7.3160,true), -"Cr45" => AMEdata(8087.7286,0.7866,true,14164.2210,62.2709,true), [24,21] => AMEdata(8087.7286,0.7866,true,14164.2210,62.2709,true), -"Mn45" => AMEdata(7747,7,false,20511,424,false), [25,20] => AMEdata(7747,7,false,20511,424,false), -"Fe45" => AMEdata(7299,6,false,NaN ,NaN ,true), [26,19] => AMEdata(7299,6,false,NaN ,NaN ,true), -"P46" => AMEdata(7320,11,false,1191,707,false), [15,31] => AMEdata(7320,11,false,1191,707,false), -"S46" => AMEdata(7785,9,false,4091,500,false), [16,30] => AMEdata(7785,9,false,4091,500,false), -"Cl46" => AMEdata(8080.7757,2.1141,true,3543.7223,167.3254,true), [17,29] => AMEdata(8080.7757,2.1141,true,3543.7223,167.3254,true), -"Ar46" => AMEdata(8412.3835,0.0506,true,8071.7717,2.3844,true), [18,28] => AMEdata(8412.3835,0.0506,true,8071.7717,2.3844,true), -"K46" => AMEdata(8518.0428,0.0158,true,6869.6041,0.8944,true), [19,27] => AMEdata(8518.0428,0.0158,true,6869.6041,0.8944,true), -"Ca46" => AMEdata(8668.9848,0.0486,true,10398.6975,2.2634,true), [20,26] => AMEdata(8668.9848,0.0486,true,10398.6975,2.2634,true), -"Sc46" => AMEdata(8622.0215,0.0146,true,8760.6400,0.1037,true), [21,25] => AMEdata(8622.0215,0.0146,true,8760.6400,0.1037,true), -"Ti46" => AMEdata(8656.4623,0.0020,true,13189.3211,0.8320,true), [22,24] => AMEdata(8656.4623,0.0020,true,13189.3211,0.8320,true), -"V46" => AMEdata(8486.1423,0.0029,true,13260.7735,0.8642,true), [23,23] => AMEdata(8486.1423,0.0029,true,13260.7735,0.8642,true), -"Cr46" => AMEdata(8303.8233,0.2490,true,18028.0871,37.2035,true), [24,22] => AMEdata(8303.8233,0.2490,true,18028.0871,37.2035,true), -"Mn46" => AMEdata(7916.0805,1.8832,true,15509,312,false), [25,21] => AMEdata(7916.0805,1.8832,true,15509,312,false), -"Fe46" => AMEdata(7603,7,false,21269,412,false), [26,20] => AMEdata(7603,7,false,21269,412,false), -"P47" => AMEdata(7209,13,false,2101,781,false), [15,32] => AMEdata(7209,13,false,2101,781,false), -"S47" => AMEdata(7652,9,false,1511,565,false), [16,31] => AMEdata(7652,9,false,1511,565,false), -"Cl47" => AMEdata(7992,4,false,3917,223,false), [17,30] => AMEdata(7992,4,false,3917,223,false), -"Ar47" => AMEdata(8311.4250,0.0258,true,3667.3371,2.6248,true), [18,29] => AMEdata(8311.4250,0.0258,true,3667.3371,2.6248,true), -"K47" => AMEdata(8514.8795,0.0297,true,8369.3703,1.5749,true), [19,28] => AMEdata(8514.8795,0.0297,true,8369.3703,1.5749,true), -"Ca47" => AMEdata(8639.3548,0.0473,true,7276.3738,0.2682,true), [20,27] => AMEdata(8639.3548,0.0473,true,7276.3738,0.2682,true), -"Sc47" => AMEdata(8665.0958,0.0411,true,10646.5173,2.0419,true), [21,26] => AMEdata(8665.0958,0.0411,true,10646.5173,2.0419,true), -"Ti47" => AMEdata(8661.2325,0.0017,true,8880.6607,0.0635,true), [22,25] => AMEdata(8661.2325,0.0017,true,8880.6607,0.0635,true), -"V47" => AMEdata(8582.2348,0.0024,true,13002.4908,0.1056,true), [23,24] => AMEdata(8582.2348,0.0024,true,13002.4908,0.1056,true), -"Cr47" => AMEdata(8407.2067,0.1106,true,13162.8404,12.5768,true), [24,23] => AMEdata(8407.2067,0.1106,true,13162.8404,12.5768,true), -"Mn47" => AMEdata(8135.3117,0.6738,true,18219.9463,92.2367,true), [25,22] => AMEdata(8135.3117,0.6738,true,18219.9463,92.2367,true), -"Fe47" => AMEdata(7790,11,false,16411,583,false), [26,21] => AMEdata(7790,11,false,16411,583,false), -"Co47" => AMEdata(7396,13,false,NaN ,NaN ,true), [27,20] => AMEdata(7396,13,false,NaN ,NaN ,true), -"S48" => AMEdata(7552,10,false,2882,640,false), [16,32] => AMEdata(7552,10,false,2882,640,false), -"Cl48" => AMEdata(7883,10,false,2771,539,false), [17,31] => AMEdata(7883,10,false,2771,539,false), -"Ar48" => AMEdata(8243.6656,0.3493,true,5058.9711,16.8106,true), [18,30] => AMEdata(8243.6656,0.3493,true,5058.9711,16.8106,true), -"K48" => AMEdata(8434.2324,0.0161,true,4643.8184,1.5969,true), [19,29] => AMEdata(8434.2324,0.0161,true,4643.8184,1.5969,true), -"Ca48" => AMEdata(8666.6916,0.0004,true,9951.5203,2.2207,true), [20,28] => AMEdata(8666.6916,0.0004,true,9951.5203,2.2207,true), -"Sc48" => AMEdata(8656.2097,0.1031,true,8238.5588,5.3126,true), [21,27] => AMEdata(8656.2097,0.1031,true,8238.5588,5.3126,true), -"Ti48" => AMEdata(8723.0122,0.0016,true,11626.6579,0.0319,true), [22,26] => AMEdata(8723.0122,0.0016,true,11626.6579,0.0319,true), -"V48" => AMEdata(8623.0686,0.0202,true,10542.2534,0.9713,true), [23,25] => AMEdata(8623.0686,0.0202,true,10542.2534,0.9713,true), -"Cr48" => AMEdata(8572.2553,0.1523,true,16329.5384,8.9696,true), [24,24] => AMEdata(8572.2553,0.1523,true,16329.5384,8.9696,true), -"Mn48" => AMEdata(8274.1924,0.1396,true,14801.5859,32.3715,true), [25,23] => AMEdata(8274.1924,0.1396,true,14801.5859,32.3715,true), -"Fe48" => AMEdata(8022.7254,1.9212,true,18950,509,false), [26,22] => AMEdata(8022.7254,1.9212,true,18950,509,false), -"Co48" => AMEdata(7595,10,false,16961,781,false), [27,21] => AMEdata(7595,10,false,16961,781,false), -"Ni48" => AMEdata(7236,9,false,NaN ,NaN ,true), [28,20] => AMEdata(7236,9,false,NaN ,NaN ,true), -"S49" => AMEdata(7400,12,false,70,300,false), [16,33] => AMEdata(7400,12,false,70,300,false), -"Cl49" => AMEdata(7785,8,false,3051,640,false), [17,32] => AMEdata(7785,8,false,3051,640,false), -"Ar49" => AMEdata(8132,8,false,2777,400,false), [18,31] => AMEdata(8132,8,false,2777,400,false), -"K49" => AMEdata(8372.2753,0.0164,true,5398.3318,1.1133,true), [19,30] => AMEdata(8372.2753,0.0164,true,5398.3318,1.1133,true), -"Ca49" => AMEdata(8594.8500,0.0036,true,5146.4529,0.1766,true), [20,29] => AMEdata(8594.8500,0.0036,true,5146.4529,0.1766,true), -"Sc49" => AMEdata(8686.2805,0.0463,true,10129.6819,5.4445,true), [21,28] => AMEdata(8686.2805,0.0463,true,10129.6819,5.4445,true), -"Ti49" => AMEdata(8711.1625,0.0016,true,8142.3786,0.0235,true), [22,27] => AMEdata(8711.1625,0.0016,true,8142.3786,0.0235,true), -"V49" => AMEdata(8682.9135,0.0168,true,11555.4698,1.2699,true), [23,26] => AMEdata(8682.9135,0.0168,true,11555.4698,1.2699,true), -"Cr49" => AMEdata(8613.2777,0.0449,true,10582.3569,7.6343,true), [24,25] => AMEdata(8613.2777,0.0449,true,10582.3569,7.6343,true), -"Mn49" => AMEdata(8439.9150,0.0452,true,16394.5996,7.0550,true), [25,24] => AMEdata(8439.9150,0.0452,true,16394.5996,7.0550,true), -"Fe49" => AMEdata(8161.3121,0.4943,true,14813.4724,95.3451,true), [26,23] => AMEdata(8161.3121,0.4943,true,14813.4724,95.3451,true), -"Co49" => AMEdata(7840,10,false,19581,707,false), [27,22] => AMEdata(7840,10,false,19581,707,false), -"Ni49" => AMEdata(7450,12,false,17720,735,false), [28,21] => AMEdata(7450,12,false,17720,735,false), -"Cl50" => AMEdata(7651,8,false,1111,565,false), [17,33] => AMEdata(7651,8,false,1111,565,false), -"Ar50" => AMEdata(8054,10,false,4241,640,false), [18,32] => AMEdata(8054,10,false,4241,640,false), -"K50" => AMEdata(8288.5833,0.1546,true,4187.6750,7.7728,true), [19,31] => AMEdata(8288.5833,0.1546,true,4187.6750,7.7728,true), -"Ca50" => AMEdata(8550.1639,0.0317,true,6360.5456,1.5935,true), [20,30] => AMEdata(8550.1639,0.0317,true,6360.5456,1.5935,true), -"Sc50" => AMEdata(8633.4747,0.0503,true,6045.9914,3.3866,true), [21,29] => AMEdata(8633.4747,0.0503,true,6045.9914,3.3866,true), -"Ti50" => AMEdata(8755.7227,0.0017,true,10939.1732,0.0311,true), [22,28] => AMEdata(8755.7227,0.0017,true,10939.1732,0.0311,true), -"V50" => AMEdata(8695.9032,0.0019,true,9332.4013,0.8223,true), [23,27] => AMEdata(8695.9032,0.0019,true,9332.4013,0.8223,true), -"Cr50" => AMEdata(8701.0188,0.0019,true,13000.3301,2.2000,true), [24,26] => AMEdata(8701.0188,0.0019,true,13000.3301,2.2000,true), -"Mn50" => AMEdata(8532.6823,0.0023,true,13078.2790,2.2133,true), [25,25] => AMEdata(8532.6823,0.0023,true,13078.2790,2.2133,true), -"Fe50" => AMEdata(8354.0268,0.1677,true,17797.0480,25.6288,true), [26,24] => AMEdata(8354.0268,0.1677,true,17797.0480,25.6288,true), -"Co50" => AMEdata(8000.6387,2.5150,true,15881,516,false), [27,23] => AMEdata(8000.6387,2.5150,true,15881,516,false), -"Ni50" => AMEdata(7702,10,false,20061,781,false), [28,22] => AMEdata(7702,10,false,20061,781,false), -"Cl51" => AMEdata(7530,14,false,1481,806,false), [17,34] => AMEdata(7530,14,false,1481,806,false), -"Ar51" => AMEdata(7922,8,false,1331,640,false), [18,33] => AMEdata(7922,8,false,1331,640,false), -"K51" => AMEdata(8221.3350,0.2557,true,4858.9221,15.1608,true), [19,32] => AMEdata(8221.3350,0.2557,true,4858.9221,15.1608,true), -"Ca51" => AMEdata(8476.9135,0.0102,true,4814.3976,1.6672,true), [20,31] => AMEdata(8476.9135,0.0102,true,4814.3976,1.6672,true), -"Sc51" => AMEdata(8597.2213,0.0493,true,6784.5505,3.5570,true), [21,30] => AMEdata(8597.2213,0.0493,true,6784.5505,3.5570,true), -"Ti51" => AMEdata(8708.9912,0.0095,true,6372.4157,0.4776,true), [22,29] => AMEdata(8708.9912,0.0095,true,6372.4157,0.4776,true), -"V51" => AMEdata(8742.0852,0.0019,true,11051.1834,0.0609,true), [23,28] => AMEdata(8742.0852,0.0019,true,11051.1834,0.0609,true), -"Cr51" => AMEdata(8711.9923,0.0033,true,9260.6686,0.1477,true), [24,27] => AMEdata(8711.9923,0.0033,true,9260.6686,0.1477,true), -"Mn51" => AMEdata(8633.7602,0.0060,true,13687.6569,0.2981,true), [25,26] => AMEdata(8633.7602,0.0060,true,13687.6569,0.2981,true), -"Fe51" => AMEdata(8460.4977,0.0274,true,13784.0436,8.4992,true), [26,25] => AMEdata(8460.4977,0.0274,true,13784.0436,8.4992,true), -"Co51" => AMEdata(8193.2549,0.9498,true,17824.0613,134.7579,true), [27,24] => AMEdata(8193.2549,0.9498,true,17824.0613,134.7579,true), -"Ni51" => AMEdata(7870,10,false,16262,707,false), [28,23] => AMEdata(7870,10,false,16262,707,false), -"Cl52" => AMEdata(7386,13,false,2,989,false), [17,35] => AMEdata(7386,13,false,2,989,false), -"Ar52" => AMEdata(7827,12,false,2961,721,false), [18,34] => AMEdata(7827,12,false,2961,721,false), -"K52" => AMEdata(8115.0303,0.6449,true,2693.4898,35.9804,true), [19,33] => AMEdata(8115.0303,0.6449,true,2693.4898,35.9804,true), -"Ca52" => AMEdata(8429.3821,0.0129,true,6005.2800,0.8497,true), [20,32] => AMEdata(8429.3821,0.0129,true,6005.2800,0.8497,true), -"Sc52" => AMEdata(8534.6695,0.0591,true,5344.5257,3.9717,true), [21,31] => AMEdata(8534.6695,0.0591,true,5344.5257,3.9717,true), -"Ti52" => AMEdata(8691.8193,0.0528,true,7816.0507,2.7887,true), [22,30] => AMEdata(8691.8193,0.0528,true,7816.0507,2.7887,true), -"V52" => AMEdata(8714.5690,0.0031,true,7311.2445,0.1258,true), [23,29] => AMEdata(8714.5690,0.0031,true,7311.2445,0.1258,true), -"Cr52" => AMEdata(8775.9946,0.0022,true,12040.1115,0.1697,true), [24,28] => AMEdata(8775.9946,0.0022,true,12040.1115,0.1697,true), -"Mn52" => AMEdata(8670.4087,0.0025,true,10539.4793,0.3115,true), [25,27] => AMEdata(8670.4087,0.0025,true,10539.4793,0.3115,true), -"Fe52" => AMEdata(8609.6079,0.0035,true,16214.2281,1.4097,true), [26,26] => AMEdata(8609.6079,0.0035,true,16214.2281,1.4097,true), -"Co52" => AMEdata(8325.5606,0.1016,true,15073.1503,48.7248,true), [27,25] => AMEdata(8325.5606,0.1016,true,15073.1503,48.7248,true), -"Ni52" => AMEdata(8083.8977,1.5943,true,18981,507,false), [28,24] => AMEdata(8083.8977,1.5943,true,18981,507,false), -"Cu52" => AMEdata(7671,12,false,NaN ,NaN ,true), [29,23] => AMEdata(7671,12,false,NaN ,NaN ,true), -"Ar53" => AMEdata(7677,13,false,-99,921,false), [18,35] => AMEdata(7677,13,false,-99,921,false), -"K53" => AMEdata(8022.8488,2.1090,true,3229.4117,116.7010,true), [19,34] => AMEdata(8022.8488,2.1090,true,3229.4117,116.7010,true), -"Ca53" => AMEdata(8330.5778,0.8260,true,3192.7539,43.7854,true), [20,33] => AMEdata(8330.5778,0.8260,true,3192.7539,43.7854,true), -"Sc53" => AMEdata(8492.8325,0.3339,true,6317.3122,17.9634,true), [21,32] => AMEdata(8492.8325,0.3339,true,6317.3122,17.9634,true), -"Ti53" => AMEdata(8631.1256,0.0545,true,5475.0535,3.9853,true), [22,31] => AMEdata(8631.1256,0.0545,true,5475.0535,3.9853,true), -"V53" => AMEdata(8710.1425,0.0585,true,8479.9613,3.1049,true), [23,30] => AMEdata(8710.1425,0.0585,true,8479.9613,3.1049,true), -"Cr53" => AMEdata(8760.2103,0.0022,true,7939.4277,0.0966,true), [24,29] => AMEdata(8760.2103,0.0022,true,7939.4277,0.0966,true), -"Mn53" => AMEdata(8734.1798,0.0065,true,12050.2812,0.3375,true), [25,28] => AMEdata(8734.1798,0.0065,true,12050.2812,0.3375,true), -"Fe53" => AMEdata(8648.7985,0.0315,true,10686.7060,1.6763,true), [26,27] => AMEdata(8648.7985,0.0315,true,10686.7060,1.6763,true), -"Co53" => AMEdata(8477.6578,0.0326,true,16386.7154,5.5563,true), [27,26] => AMEdata(8477.6578,0.0326,true,16386.7154,5.5563,true), -"Ni53" => AMEdata(8217.0749,0.4745,true,15142.2898,86.6340,true), [28,25] => AMEdata(8217.0749,0.4745,true,15142.2898,86.6340,true), -"Cu53" => AMEdata(7891,9,false,19331,781,false), [29,24] => AMEdata(7891,9,false,19331,781,false), -"Ar54" => AMEdata(7578,15,false,2302,1062,false), [18,36] => AMEdata(7578,15,false,2302,1062,false), -"K54" => AMEdata(7891,7,false,926,415,false), [19,35] => AMEdata(7891,7,false,926,415,false), -"Ca54" => AMEdata(8247.4967,0.8970,true,3844.1978,65.2910,true), [20,34] => AMEdata(8247.4967,0.8970,true,3844.1978,65.2910,true), -"Sc54" => AMEdata(8404.8115,0.2588,true,3739.6970,22.5495,true), [21,33] => AMEdata(8404.8115,0.2588,true,3739.6970,22.5495,true), -"Ti54" => AMEdata(8599.6917,0.2932,true,6933.6974,16.0965,true), [22,32] => AMEdata(8599.6917,0.2932,true,6933.6974,16.0965,true), -"V54" => AMEdata(8662.1382,0.2070,true,6117.9103,11.6013,true), [23,31] => AMEdata(8662.1382,0.2070,true,6117.9103,11.6013,true), -"Cr54" => AMEdata(8777.9672,0.0025,true,9719.0796,0.1013,true), [24,30] => AMEdata(8777.9672,0.0025,true,9719.0796,0.1013,true), -"Mn54" => AMEdata(8737.9768,0.0186,true,8939.2149,1.0572,true), [25,29] => AMEdata(8737.9768,0.0186,true,8939.2149,1.0572,true), -"Fe54" => AMEdata(8736.3846,0.0064,true,13378.4501,1.6337,true), [26,28] => AMEdata(8736.3846,0.0064,true,13378.4501,1.6337,true), -"Co54" => AMEdata(8569.2199,0.0066,true,13422.0097,1.6951,true), [27,27] => AMEdata(8569.2199,0.0066,true,13422.0097,1.6951,true), -"Ni54" => AMEdata(8393.0328,0.0862,true,17718.8025,25.5780,true), [28,26] => AMEdata(8393.0328,0.0862,true,17718.8025,25.5780,true), -"Cu54" => AMEdata(8045,7,false,16172,640,false), [29,25] => AMEdata(8045,7,false,16172,640,false), -"Zn54" => AMEdata(7742,4,false,NaN ,NaN ,true), [30,24] => AMEdata(7742,4,false,NaN ,NaN ,true), -"K55" => AMEdata(7792,9,false,2451,640,false), [19,36] => AMEdata(7792,9,false,2451,640,false), -"Ca55" => AMEdata(8125.9260,2.9130,true,1561.1058,167.3789,true), [20,35] => AMEdata(8125.9260,2.9130,true,1561.1058,167.3789,true), -"Sc55" => AMEdata(8333.3694,1.1347,true,4475.4924,63.9553,true), [21,34] => AMEdata(8333.3694,1.1347,true,4475.4924,63.9553,true), -"Ti55" => AMEdata(8518.9696,0.5250,true,4159.9743,32.9333,true), [22,33] => AMEdata(8518.9696,0.5250,true,4159.9743,32.9333,true), -"V55" => AMEdata(8637.3391,0.4912,true,7298.1868,29.2353,true), [23,32] => AMEdata(8637.3391,0.4912,true,7298.1868,29.2353,true), -"Cr55" => AMEdata(8731.9362,0.0042,true,6246.2627,0.1859,true), [24,31] => AMEdata(8731.9362,0.0042,true,6246.2627,0.1859,true), -"Mn55" => AMEdata(8765.0247,0.0047,true,10225.6135,1.0347,true), [25,30] => AMEdata(8765.0247,0.0047,true,10225.6135,1.0347,true), -"Fe55" => AMEdata(8746.5981,0.0056,true,9298.1243,0.1898,true), [26,29] => AMEdata(8746.5981,0.0056,true,9298.1243,0.1898,true), -"Co55" => AMEdata(8669.6204,0.0074,true,14091.2467,0.3112,true), [27,28] => AMEdata(8669.6204,0.0074,true,14091.2467,0.3112,true), -"Ni55" => AMEdata(8497.3225,0.0128,true,14128.9675,4.7106,true), [28,27] => AMEdata(8497.3225,0.0128,true,14128.9675,4.7106,true), -"Cu55" => AMEdata(8233.9970,2.8284,true,18467,429,false), [29,26] => AMEdata(8233.9970,2.8284,true,18467,429,false), -"Zn55" => AMEdata(7904,7,false,16639,454,false), [30,25] => AMEdata(7904,7,false,16639,454,false), -"K56" => AMEdata(7663,11,false,562,781,false), [19,37] => AMEdata(7663,11,false,562,781,false), -"Ca56" => AMEdata(8033.1654,4.4579,true,2931.3336,296.6308,true), [20,36] => AMEdata(8033.1654,4.4579,true,2931.3336,296.6308,true), -"Sc56" => AMEdata(8233.5781,4.6369,true,2745.0587,267.0597,true), [21,35] => AMEdata(8233.5781,4.6369,true,2745.0587,267.0597,true), -"Ti56" => AMEdata(8467.9495,1.7893,true,5661.8448,104.2784,true), [22,34] => AMEdata(8467.9495,1.7893,true,5661.8448,104.2784,true), -"V56" => AMEdata(8574.7006,3.1408,true,5129.5826,177.9467,true), [23,33] => AMEdata(8574.7006,3.1408,true,5129.5826,177.9467,true), -"Cr56" => AMEdata(8723.2609,0.0103,true,8246.1219,0.6099,true), [24,32] => AMEdata(8723.2609,0.0103,true,8246.1219,0.6099,true), -"Mn56" => AMEdata(8738.3358,0.0052,true,7270.4420,0.1342,true), [25,31] => AMEdata(8738.3358,0.0052,true,7270.4420,0.1342,true), -"Fe56" => AMEdata(8790.3563,0.0048,true,11197.0596,0.2291,true), [26,30] => AMEdata(8790.3563,0.0048,true,11197.0596,0.2291,true), -"Co56" => AMEdata(8694.8386,0.0085,true,10081.8396,0.4635,true), [27,29] => AMEdata(8694.8386,0.0085,true,10081.8396,0.4635,true), -"Ni56" => AMEdata(8642.7811,0.0071,true,16643.0057,0.6718,true), [28,28] => AMEdata(8642.7811,0.0071,true,16643.0057,0.6718,true), -"Cu56" => AMEdata(8355.9907,0.1142,true,15065.6479,155.6909,true), [29,27] => AMEdata(8355.9907,0.1142,true,15065.6479,155.6909,true), -"Zn56" => AMEdata(8106,7,false,19191,565,false), [30,26] => AMEdata(8106,7,false,19191,565,false), -"Ga56" => AMEdata(7707,9,false,NaN ,NaN ,true), [31,25] => AMEdata(7707,9,false,NaN ,NaN ,true), -"K57" => AMEdata(7563,11,false,1922,848,false), [19,38] => AMEdata(7563,11,false,1922,848,false), -"Ca57" => AMEdata(7912,7,false,1121,471,false), [20,37] => AMEdata(7912,7,false,1121,471,false), -"Sc57" => AMEdata(8158.1666,3.1540,true,3935.1223,315.8260,true), [21,36] => AMEdata(8158.1666,3.1540,true,3935.1223,315.8260,true), -"Ti57" => AMEdata(8372.9008,3.6119,true,3050.1710,228.9681,true), [22,35] => AMEdata(8372.9008,3.6119,true,3050.1710,228.9681,true), -"V57" => AMEdata(8535.1967,1.4871,true,6322.9807,195.2450,true), [23,34] => AMEdata(8535.1967,1.4871,true,6322.9807,195.2450,true), -"Cr57" => AMEdata(8663.3998,0.0327,true,5311.1752,1.9506,true), [24,33] => AMEdata(8663.3998,0.0327,true,5311.1752,1.9506,true), -"Mn57" => AMEdata(8736.7146,0.0264,true,8645.9314,1.5253,true), [25,32] => AMEdata(8736.7146,0.0264,true,8645.9314,1.5253,true), -"Fe57" => AMEdata(8770.2829,0.0047,true,7646.1716,0.0169,true), [26,31] => AMEdata(8770.2829,0.0047,true,7646.1716,0.0169,true), -"Co57" => AMEdata(8741.8845,0.0090,true,11376.4582,0.5657,true), [27,30] => AMEdata(8741.8845,0.0090,true,11376.4582,0.5657,true), -"Ni57" => AMEdata(8670.9364,0.0099,true,10247.6300,0.5174,true), [28,29] => AMEdata(8670.9364,0.0099,true,10247.6300,0.5174,true), -"Cu57" => AMEdata(8503.2646,0.0088,true,16750.5997,6.4142,true), [29,28] => AMEdata(8503.2646,0.0088,true,16750.5997,6.4142,true), -"Zn57" => AMEdata(8231,4,false,15232,447,false), [30,27] => AMEdata(8231,4,false,15232,447,false), -"Ga57" => AMEdata(7916,7,false,19641,640,false), [31,26] => AMEdata(7916,7,false,19641,640,false), -"K58" => AMEdata(7437,12,false,271,922,false), [19,39] => AMEdata(7437,12,false,271,922,false), -"Ca58" => AMEdata(7828,9,false,3042,640,false), [20,38] => AMEdata(7828,9,false,3042,640,false), -"Sc58" => AMEdata(8054.9436,3.2763,true,2171.2344,261.5907,true), [21,37] => AMEdata(8054.9436,3.2763,true,2171.2344,261.5907,true), -"Ti58" => AMEdata(8307.6290,3.1610,true,4587.1382,275.6804,true), [22,36] => AMEdata(8307.6290,3.1610,true,4587.1382,275.6804,true), -"V58" => AMEdata(8458.1560,1.6520,true,4066.8385,127.9296,true), [23,35] => AMEdata(8458.1560,1.6520,true,4066.8385,127.9296,true), -"Cr58" => AMEdata(8643.9987,0.0514,true,7538.1410,3.5151,true), [24,34] => AMEdata(8643.9987,0.0514,true,7538.1410,3.5151,true), -"Mn58" => AMEdata(8696.6438,0.0466,true,6412.6071,3.0922,true), [25,33] => AMEdata(8696.6438,0.0466,true,6412.6071,3.0922,true), -"Fe58" => AMEdata(8792.2534,0.0055,true,10044.5723,0.1808,true), [26,32] => AMEdata(8792.2534,0.0055,true,10044.5723,0.1808,true), -"Co58" => AMEdata(8738.9719,0.0199,true,8572.9526,1.1760,true), [27,31] => AMEdata(8738.9719,0.0199,true,8572.9526,1.1760,true), -"Ni58" => AMEdata(8732.0621,0.0060,true,12216.2285,0.4965,true), [28,30] => AMEdata(8732.0621,0.0060,true,12216.2285,0.4965,true), -"Cu58" => AMEdata(8570.9696,0.0097,true,12430.1547,0.6305,true), [29,29] => AMEdata(8570.9696,0.0097,true,12430.1547,0.6305,true), -"Zn58" => AMEdata(8395.9467,0.8621,true,17820,206,false), [30,28] => AMEdata(8395.9467,0.8621,true,17820,206,false), -"Ga58" => AMEdata(8059,5,false,16201,500,false), [31,27] => AMEdata(8059,5,false,16201,500,false), -"Ge58" => AMEdata(7770,9,false,NaN ,NaN ,true), [32,26] => AMEdata(7770,9,false,NaN ,NaN ,true), -"K59" => AMEdata(7332,14,false,1252,1063,false), [19,40] => AMEdata(7332,14,false,1252,1063,false), -"Ca59" => AMEdata(7708,10,false,731,781,false), [20,39] => AMEdata(7708,10,false,731,781,false), -"Sc59" => AMEdata(7976.4073,4.2312,true,3421.2995,313.7352,true), [21,38] => AMEdata(7976.4073,4.2312,true,3421.2995,313.7352,true), -"Ti59" => AMEdata(8218,5,false,3033,352,false), [22,37] => AMEdata(8218,5,false,3033,352,false), -"V59" => AMEdata(8403.8034,2.3288,true,5251.3515,167.5100,true), [23,36] => AMEdata(8403.8034,2.3288,true,5251.3515,167.5100,true), -"Cr59" => AMEdata(8568.5995,0.0114,true,4195.4413,3.0553,true), [24,35] => AMEdata(8568.5995,0.0114,true,4195.4413,3.0553,true), -"Mn59" => AMEdata(8680.9224,0.0395,true,7769.0782,3.5665,true), [25,34] => AMEdata(8680.9224,0.0395,true,7769.0782,3.5665,true), -"Fe59" => AMEdata(8754.7746,0.0056,true,6581.0046,0.1066,true), [26,33] => AMEdata(8754.7746,0.0056,true,6581.0046,0.1066,true), -"Co59" => AMEdata(8768.0379,0.0067,true,10453.8636,1.1021,true), [27,32] => AMEdata(8768.0379,0.0067,true,10453.8636,1.1021,true), -"Ni59" => AMEdata(8736.5912,0.0060,true,8999.2797,0.0499,true), [28,31] => AMEdata(8736.5912,0.0060,true,8999.2797,0.0499,true), -"Cu59" => AMEdata(8642.0027,0.0090,true,12761.9215,0.5649,true), [29,30] => AMEdata(8642.0027,0.0090,true,12761.9215,0.5649,true), -"Zn59" => AMEdata(8473.7802,0.0129,true,12988.1251,50.0045,true), [30,29] => AMEdata(8473.7802,0.0129,true,12988.1251,50.0045,true), -"Ga59" => AMEdata(8232,3,false,18292,345,false), [31,28] => AMEdata(8232,3,false,18292,345,false), -"Ge59" => AMEdata(7924,7,false,16862,640,false), [32,27] => AMEdata(7924,7,false,16862,640,false), -"Ca60" => AMEdata(7627,12,false,2881,922,false), [20,40] => AMEdata(7627,12,false,2881,922,false), -"Sc60" => AMEdata(7873,8,false,1792,559,false), [21,39] => AMEdata(7873,8,false,1792,559,false), -"Ti60" => AMEdata(8152.7858,4.0054,true,4291,384,false), [22,38] => AMEdata(8152.7858,4.0054,true,4291,384,false), -"V60" => AMEdata(8322.8751,3.0324,true,3548.1026,227.9984,true), [23,37] => AMEdata(8322.8751,3.0324,true,3548.1026,227.9984,true), -"Cr60" => AMEdata(8540.1876,0.0186,true,6863.8875,1.3036,true), [24,36] => AMEdata(8540.1876,0.0186,true,6863.8875,1.3036,true), -"Mn60" => AMEdata(8628.1392,0.0388,true,5513.9355,3.2933,true), [25,35] => AMEdata(8628.1392,0.0388,true,5513.9355,3.2933,true), -"Fe60" => AMEdata(8755.8539,0.0568,true,8819.5347,3.3931,true), [26,34] => AMEdata(8755.8539,0.0568,true,8819.5347,3.3931,true), -"Co60" => AMEdata(8746.7692,0.0067,true,7491.9176,0.0706,true), [27,33] => AMEdata(8746.7692,0.0067,true,7491.9176,0.0706,true), -"Ni60" => AMEdata(8780.7769,0.0059,true,11387.7284,0.0498,true), [28,32] => AMEdata(8780.7769,0.0059,true,11387.7284,0.0498,true), -"Cu60" => AMEdata(8665.6047,0.0269,true,10058.1260,1.6236,true), [29,31] => AMEdata(8665.6047,0.0269,true,10058.1260,1.6236,true), -"Zn60" => AMEdata(8583.0524,0.0091,true,15030.1098,0.7063,true), [30,30] => AMEdata(8583.0524,0.0091,true,15030.1098,0.7063,true), -"Ga60" => AMEdata(8327,3,false,13902,263,false), [31,29] => AMEdata(8327,3,false,13902,263,false), -"Ge60" => AMEdata(8113,5,false,19232,500,false), [32,28] => AMEdata(8113,5,false,19232,500,false), -"As60" => AMEdata(7735,7,false,NaN ,NaN ,true), [33,27] => AMEdata(7735,7,false,NaN ,NaN ,true), -"Ca61" => AMEdata(7503,13,false,61,1063,false), [20,41] => AMEdata(7503,13,false,61,1063,false), -"Sc61" => AMEdata(7794,10,false,3021,781,false), [21,40] => AMEdata(7794,10,false,3021,781,false), -"Ti61" => AMEdata(8058,5,false,2342,384,false), [22,39] => AMEdata(8058,5,false,2342,384,false), -"V61" => AMEdata(8271.0417,3.8511,true,5161.0378,297.1392,true), [23,38] => AMEdata(8271.0417,3.8511,true,5161.0378,297.1392,true), -"Cr61" => AMEdata(8460.1734,0.0305,true,3659.3198,2.1726,true), [24,37] => AMEdata(8460.1734,0.0305,true,3659.3198,2.1726,true), -"Mn61" => AMEdata(8598.9157,0.0382,true,6845.5018,3.2933,true), [25,36] => AMEdata(8598.9157,0.0382,true,6845.5018,3.2933,true), -"Fe61" => AMEdata(8703.7686,0.0428,true,5578.6466,4.2900,true), [26,35] => AMEdata(8703.7686,0.0428,true,5578.6466,4.2900,true), -"Co61" => AMEdata(8756.1510,0.0138,true,9319.0592,0.8182,true), [27,34] => AMEdata(8756.1510,0.0138,true,9319.0592,0.8182,true), -"Ni61" => AMEdata(8765.0281,0.0058,true,7820.1037,0.0477,true), [28,33] => AMEdata(8765.0281,0.0058,true,7820.1037,0.0477,true), -"Cu61" => AMEdata(8715.5148,0.0156,true,11710.1184,1.8441,true), [29,32] => AMEdata(8715.5148,0.0156,true,11710.1184,1.8441,true), -"Zn61" => AMEdata(8610.3098,0.2606,true,10245.7541,15.9056,true), [30,31] => AMEdata(8610.3098,0.2606,true,10245.7541,15.9056,true), -"Ga61" => AMEdata(8446.4313,0.6228,true,15616,204,false), [31,30] => AMEdata(8446.4313,0.6228,true,15616,204,false), -"Ge61" => AMEdata(8215,5,false,14331,424,false), [32,29] => AMEdata(8215,5,false,14331,424,false), -"As61" => AMEdata(7930,5,false,19631,500,false), [33,28] => AMEdata(7930,5,false,19631,500,false), -"Sc62" => AMEdata(7688,10,false,1261,848,false), [21,41] => AMEdata(7688,10,false,1261,848,false), -"Ti62" => AMEdata(7990,6,false,3901,500,false), [22,40] => AMEdata(7990,6,false,3901,500,false), -"V62" => AMEdata(8187.7565,4.2627,true,3107.3603,353.6027,true), [23,39] => AMEdata(8187.7565,4.2627,true,3107.3603,353.6027,true), -"Cr62" => AMEdata(8427.3871,0.0556,true,6427.4274,3.9178,true), [24,38] => AMEdata(8427.3871,0.0556,true,6427.4274,3.9178,true), -"Mn62" => AMEdata(8538.5002,0.1055,true,4853.1530,6.9445,true), [25,37] => AMEdata(8538.5002,0.1055,true,4853.1530,6.9445,true), -"Fe62" => AMEdata(8692.8831,0.0451,true,8028.8719,3.8225,true), [26,36] => AMEdata(8692.8831,0.0451,true,8028.8719,3.8225,true), -"Co62" => AMEdata(8721.3347,0.2996,true,6597.5388,18.5839,true), [27,35] => AMEdata(8721.3347,0.2996,true,6597.5388,18.5839,true), -"Ni62" => AMEdata(8794.5555,0.0069,true,10595.7288,0.3059,true), [28,34] => AMEdata(8794.5555,0.0069,true,10595.7288,0.3059,true), -"Cu62" => AMEdata(8718.0839,0.0103,true,8874.7986,1.0638,true), [29,33] => AMEdata(8718.0839,0.0103,true,8874.7986,1.0638,true), -"Zn62" => AMEdata(8679.3451,0.0099,true,12890.5004,15.9058,true), [30,32] => AMEdata(8679.3451,0.0099,true,12890.5004,15.9058,true), -"Ga62" => AMEdata(8518.6449,0.0103,true,12923.6776,37.9976,true), [31,31] => AMEdata(8518.6449,0.0103,true,12923.6776,37.9976,true), -"Ge62" => AMEdata(8347,2,false,16421,331,false), [32,30] => AMEdata(8347,2,false,16421,331,false), -"As62" => AMEdata(8049,5,false,15291,424,false), [33,29] => AMEdata(8049,5,false,15291,424,false), -"Sc63" => AMEdata(7603,11,false,2312,922,false), [21,42] => AMEdata(7603,11,false,2312,922,false), -"Ti63" => AMEdata(7891,8,false,1732,640,false), [22,41] => AMEdata(7891,8,false,1732,640,false), -"V63" => AMEdata(8130.7809,5.3968,true,4598.2954,430.6326,true), [23,40] => AMEdata(8130.7809,5.3968,true,4598.2954,430.6326,true), -"Cr63" => AMEdata(8347.5398,1.1533,true,3397.0061,72.7382,true), [24,39] => AMEdata(8347.5398,1.1533,true,3397.0061,72.7382,true), -"Mn63" => AMEdata(8505.1020,0.0591,true,6434.4141,7.5290,true), [25,38] => AMEdata(8505.1020,0.0591,true,6434.4141,7.5290,true), -"Fe63" => AMEdata(8631.5499,0.0683,true,4828.8906,5.1303,true), [26,37] => AMEdata(8631.5499,0.0683,true,4828.8906,5.1303,true), -"Co63" => AMEdata(8717.7972,0.2948,true,8498.4717,26.2619,true), [27,36] => AMEdata(8717.7972,0.2948,true,8498.4717,26.2619,true), -"Ni63" => AMEdata(8763.4955,0.0068,true,6837.7698,0.0587,true), [28,35] => AMEdata(8763.4955,0.0068,true,6837.7698,0.0587,true), -"Cu63" => AMEdata(8752.1404,0.0068,true,10863.6431,0.4787,true), [29,34] => AMEdata(8752.1404,0.0068,true,10863.6431,0.4787,true), -"Zn63" => AMEdata(8686.2866,0.0248,true,9116.6587,1.6081,true), [30,33] => AMEdata(8686.2866,0.0248,true,9116.6587,1.6081,true), -"Ga63" => AMEdata(8583.9267,0.0207,true,12631.3959,1.4515,true), [31,32] => AMEdata(8583.9267,0.0207,true,12631.3959,1.4515,true), -"Ge63" => AMEdata(8418.7167,0.5914,true,12853,145,false), [32,31] => AMEdata(8418.7167,0.5914,true,12853,145,false), -"As63" => AMEdata(8193,3,false,17152,361,false), [33,30] => AMEdata(8193,3,false,17152,361,false), -"Se63" => AMEdata(7917,8,false,NaN ,NaN ,true), [34,29] => AMEdata(7917,8,false,NaN ,NaN ,true), -"Ti64" => AMEdata(7826,9,false,3691,781,false), [22,42] => AMEdata(7826,9,false,3691,781,false), -"V64" => AMEdata(8045,6,false,2651,525,false), [23,41] => AMEdata(8045,6,false,2651,525,false), -"Cr64" => AMEdata(8303.5626,4.6866,true,5532.9966,308.6157,true), [24,40] => AMEdata(8303.5626,4.6866,true,5532.9966,308.6157,true), -"Mn64" => AMEdata(8437.4175,0.0553,true,4173.2977,5.1393,true), [25,39] => AMEdata(8437.4175,0.0553,true,4173.2977,5.1393,true), -"Fe64" => AMEdata(8612.3888,0.0784,true,7405.2409,6.6093,true), [26,38] => AMEdata(8612.3888,0.0784,true,7405.2409,6.6093,true), -"Co64" => AMEdata(8675.5223,0.3126,true,6012.2068,27.2915,true), [27,37] => AMEdata(8675.5223,0.3126,true,6012.2068,27.2915,true), -"Ni64" => AMEdata(8777.4637,0.0072,true,9657.4604,0.2035,true), [28,36] => AMEdata(8777.4637,0.0072,true,9657.4604,0.2035,true), -"Cu64" => AMEdata(8739.0736,0.0067,true,7915.8680,0.0240,true), [29,35] => AMEdata(8739.0736,0.0067,true,7915.8680,0.0240,true), -"Zn64" => AMEdata(8735.9057,0.0101,true,11861.9068,1.4774,true), [30,34] => AMEdata(8735.9057,0.0101,true,11861.9068,1.4774,true), -"Ga64" => AMEdata(8611.6317,0.0223,true,10357.0450,1.9343,true), [31,33] => AMEdata(8611.6317,0.0223,true,10357.0450,1.9343,true), -"Ge64" => AMEdata(8528.8243,0.0582,true,15465.6000,37.4456,true), [32,32] => AMEdata(8528.8243,0.0582,true,15465.6000,37.4456,true), -"As64" => AMEdata(8286,3,false,14103,285,false), [33,31] => AMEdata(8286,3,false,14103,285,false), -"Se64" => AMEdata(8075,8,false,18081,707,false), [34,30] => AMEdata(8075,8,false,18081,707,false), -"Ti65" => AMEdata(7726,11,false,1381,922,false), [22,43] => AMEdata(7726,11,false,1381,922,false), -"V65" => AMEdata(7981,8,false,3862,640,false), [23,42] => AMEdata(7981,8,false,3862,640,false), -"Cr65" => AMEdata(8218,3,false,2741,361,false), [24,41] => AMEdata(8218,3,false,2741,361,false), -"Mn65" => AMEdata(8400.6822,0.0573,true,6049.6219,5.1393,true), [25,40] => AMEdata(8400.6822,0.0573,true,6049.6219,5.1393,true), -"Fe65" => AMEdata(8546.3470,0.0786,true,4319.6679,7.1626,true), [26,39] => AMEdata(8546.3470,0.0786,true,4319.6679,7.1626,true), -"Co65" => AMEdata(8656.8848,0.0320,true,7464.0817,20.1135,true), [27,38] => AMEdata(8656.8848,0.0320,true,7464.0817,20.1135,true), -"Ni65" => AMEdata(8736.2424,0.0074,true,6098.0807,0.1378,true), [28,37] => AMEdata(8736.2424,0.0074,true,6098.0807,0.1378,true), -"Cu65" => AMEdata(8757.0967,0.0099,true,9910.5771,0.6589,true), [29,36] => AMEdata(8757.0967,0.0099,true,9910.5771,0.6589,true), -"Zn65" => AMEdata(8724.2660,0.0099,true,7979.3248,0.1681,true), [30,35] => AMEdata(8724.2660,0.0099,true,7979.3248,0.1681,true), -"Ga65" => AMEdata(8662.1601,0.0122,true,11895.9779,1.5688,true), [31,34] => AMEdata(8662.1601,0.0122,true,11895.9779,1.5688,true), -"Ge65" => AMEdata(8555.0584,0.0333,true,10234.0385,4.3091,true), [32,33] => AMEdata(8555.0584,0.0333,true,10234.0385,4.3091,true), -"As65" => AMEdata(8396.2351,1.3041,true,15476,220,false), [33,32] => AMEdata(8396.2351,1.3041,true,15476,220,false), -"Se65" => AMEdata(8170,5,false,14231,583,false), [34,31] => AMEdata(8170,5,false,14231,583,false), -"Br65" => AMEdata(7904,8,false,NaN ,NaN ,true), [35,30] => AMEdata(7904,8,false,NaN ,NaN ,true), -"V66" => AMEdata(7894,8,false,2261,707,false), [23,43] => AMEdata(7894,8,false,2261,707,false), -"Cr66" => AMEdata(8168,5,false,4901,361,false), [24,42] => AMEdata(8168,5,false,4901,361,false), -"Mn66" => AMEdata(8331.7986,0.1694,true,3854.3662,11.7826,true), [25,41] => AMEdata(8331.7986,0.1694,true,3854.3662,11.7826,true), -"Fe66" => AMEdata(8521.7245,0.0621,true,6921.2629,6.5521,true), [26,40] => AMEdata(8521.7245,0.0621,true,6921.2629,6.5521,true), -"Co66" => AMEdata(8605.9419,0.2117,true,5294.6538,14.1268,true), [27,39] => AMEdata(8605.9419,0.2117,true,5294.6538,14.1268,true), -"Ni66" => AMEdata(8739.5086,0.0212,true,8951.8149,1.4784,true), [28,38] => AMEdata(8739.5086,0.0212,true,8951.8149,1.4784,true), -"Cu66" => AMEdata(8731.4730,0.0098,true,7065.9299,0.0936,true), [29,37] => AMEdata(8731.4730,0.0098,true,7065.9299,0.0936,true), -"Zn66" => AMEdata(8759.6335,0.0113,true,11058.5222,0.9172,true), [30,36] => AMEdata(8759.6335,0.0113,true,11058.5222,0.9172,true), -"Ga66" => AMEdata(8669.3631,0.0166,true,9137.5602,1.3088,true), [31,35] => AMEdata(8669.3631,0.0166,true,9137.5602,1.3088,true), -"Ge66" => AMEdata(8625.4383,0.0364,true,13200.1354,3.2325,true), [32,34] => AMEdata(8625.4383,0.0364,true,13200.1354,3.2325,true), -"As66" => AMEdata(8468.4034,0.0861,true,13159.3454,84.9562,true), [33,33] => AMEdata(8468.4034,0.0861,true,13159.3454,84.9562,true), -"Se66" => AMEdata(8300,3,false,16712,361,false), [34,32] => AMEdata(8300,3,false,16712,361,false), -"Br66" => AMEdata(8014,6,false,15151,640,false), [35,31] => AMEdata(8014,6,false,15151,640,false), -"V67" => AMEdata(7829,9,false,3515,781,false), [23,44] => AMEdata(7829,9,false,3515,781,false), -"Cr67" => AMEdata(8079,6,false,2201,500,false), [24,43] => AMEdata(8079,6,false,2201,500,false), -"Mn67" => AMEdata(8281,3,false,4901,201,false), [25,42] => AMEdata(8281,3,false,4901,201,false), -"Fe67" => AMEdata(8449.9359,0.0570,true,3711.8871,5.6021,true), [26,41] => AMEdata(8449.9359,0.0570,true,3711.8871,5.6021,true), -"Co67" => AMEdata(8581.7422,0.0962,true,6984.5604,15.3864,true), [27,40] => AMEdata(8581.7422,0.0962,true,6984.5604,15.3864,true), -"Ni67" => AMEdata(8695.7505,0.0431,true,5807.7129,3.2079,true), [28,39] => AMEdata(8695.7505,0.0431,true,5807.7129,3.2079,true), -"Cu67" => AMEdata(8737.4597,0.0133,true,9132.5825,1.0720,true), [29,38] => AMEdata(8737.4597,0.0133,true,9132.5825,1.0720,true), -"Zn67" => AMEdata(8734.1534,0.0113,true,7052.4655,0.2337,true), [30,37] => AMEdata(8734.1534,0.0113,true,7052.4655,0.2337,true), -"Ga67" => AMEdata(8707.5330,0.0176,true,11226.7454,1.3859,true), [31,36] => AMEdata(8707.5330,0.0176,true,11226.7454,1.3859,true), -"Ge67" => AMEdata(8633.0884,0.0645,true,9137.9954,4.9416,true), [32,35] => AMEdata(8633.0884,0.0645,true,9137.9954,4.9416,true), -"As67" => AMEdata(8530.5685,0.0066,true,12633.4666,5.6993,true), [33,34] => AMEdata(8530.5685,0.0066,true,12633.4666,5.6993,true), -"Se67" => AMEdata(8369.5344,1.0010,true,12991,211,false), [34,33] => AMEdata(8369.5344,1.0010,true,12991,211,false), -"Br67" => AMEdata(8148,4,false,17031,500,false), [35,32] => AMEdata(8148,4,false,17031,500,false), -"Kr67" => AMEdata(7883,6,false,NaN ,NaN ,true), [36,31] => AMEdata(7883,6,false,NaN ,NaN ,true), -"Cr68" => AMEdata(8026,7,false,4492,640,false), [24,44] => AMEdata(8026,7,false,4492,640,false), -"Mn68" => AMEdata(8209,4,false,3411,361,false), [25,43] => AMEdata(8209,4,false,3411,361,false), -"Fe68" => AMEdata(8418,3,false,6260,193,false), [26,42] => AMEdata(8418,3,false,6260,193,false), -"Co68" => AMEdata(8520.1301,0.0567,true,4392.1252,7.5103,true), [27,41] => AMEdata(8520.1301,0.0567,true,4392.1252,7.5103,true), -"Ni68" => AMEdata(8682.4667,0.0438,true,7792.4523,4.1501,true), [28,40] => AMEdata(8682.4667,0.0438,true,7792.4523,4.1501,true), -"Cu68" => AMEdata(8701.8913,0.0233,true,6318.8075,1.8176,true), [29,39] => AMEdata(8701.8913,0.0233,true,6318.8075,1.8176,true), -"Zn68" => AMEdata(8755.6820,0.0115,true,10198.0963,0.1927,true), [30,38] => AMEdata(8755.6820,0.0115,true,10198.0963,0.1927,true), -"Ga68" => AMEdata(8701.2195,0.0210,true,8278.2165,1.6524,true), [31,37] => AMEdata(8701.2195,0.0210,true,8278.2165,1.6524,true), -"Ge68" => AMEdata(8688.1371,0.0276,true,12376.3989,4.7092,true), [32,36] => AMEdata(8688.1371,0.0276,true,12376.3989,4.7092,true), -"As68" => AMEdata(8557.7457,0.0271,true,10378.6133,1.8981,true), [33,35] => AMEdata(8557.7457,0.0271,true,10378.6133,1.8981,true), -"Se68" => AMEdata(8477.0482,0.0073,true,15680.4728,67.0694,true), [34,34] => AMEdata(8477.0482,0.0073,true,15680.4728,67.0694,true), -"Br68" => AMEdata(8239,4,false,14333,396,false), [35,33] => AMEdata(8239,4,false,14333,396,false), -"Kr68" => AMEdata(8034,7,false,18146,656,false), [36,32] => AMEdata(8034,7,false,18146,656,false), -"Cr69" => AMEdata(7939,7,false,2011,707,false), [24,45] => AMEdata(7939,7,false,2011,707,false), -"Mn69" => AMEdata(8155,6,false,4511,500,false), [25,44] => AMEdata(8155,6,false,4511,500,false), -"Fe69" => AMEdata(8345,3,false,3374,278,false), [26,43] => AMEdata(8345,3,false,3374,278,false), -"Co69" => AMEdata(8495.4062,1.2420,true,6814.1750,85.7843,true), [27,42] => AMEdata(8495.4062,1.2420,true,6814.1750,85.7843,true), -"Ni69" => AMEdata(8623.0998,0.0540,true,4586.1516,4.7716,true), [28,41] => AMEdata(8623.0998,0.0540,true,4586.1516,4.7716,true), -"Cu69" => AMEdata(8695.2044,0.0203,true,8240.4961,2.1118,true), [29,40] => AMEdata(8695.2044,0.0203,true,8240.4961,2.1118,true), -"Zn69" => AMEdata(8722.7311,0.0115,true,6482.0700,0.1600,true), [30,39] => AMEdata(8722.7311,0.0115,true,6482.0700,0.1600,true), -"Ga69" => AMEdata(8724.5798,0.0174,true,10313.0833,1.8549,true), [31,38] => AMEdata(8724.5798,0.0174,true,10313.0833,1.8549,true), -"Ge69" => AMEdata(8680.9640,0.0191,true,8193.1934,2.2928,true), [32,37] => AMEdata(8680.9640,0.0191,true,8193.1934,2.2928,true), -"As69" => AMEdata(8611.8214,0.4638,true,12288.9721,32.0526,true), [33,36] => AMEdata(8611.8214,0.4638,true,12288.9721,32.0526,true), -"Se69" => AMEdata(8503.7082,0.0216,true,10316.5835,1.5704,true), [34,35] => AMEdata(8503.7082,0.0216,true,10316.5835,1.5704,true), -"Br69" => AMEdata(8344.9026,0.6087,true,15539,262,false), [35,34] => AMEdata(8344.9026,0.6087,true,15539,262,false), -"Kr69" => AMEdata(8129,4,false,14585,583,false), [36,33] => AMEdata(8129,4,false,14585,583,false), -"Cr70" => AMEdata(7884,9,false,4082,781,false), [24,46] => AMEdata(7884,9,false,4082,781,false), -"Mn70" => AMEdata(8084,7,false,3161,640,false), [25,45] => AMEdata(8084,7,false,3161,640,false), -"Fe70" => AMEdata(8308,4,false,5762,361,false), [26,44] => AMEdata(8308,4,false,5762,361,false), -"Co70" => AMEdata(8434.1980,0.1570,true,4210.8339,86.3995,true), [27,43] => AMEdata(8434.1980,0.1570,true,4210.8339,86.3995,true), -"Ni70" => AMEdata(8604.2917,0.0306,true,7306.5305,4.2986,true), [28,42] => AMEdata(8604.2917,0.0306,true,7306.5305,4.2986,true), -"Cu70" => AMEdata(8646.8655,0.0155,true,5311.4777,1.7670,true), [29,41] => AMEdata(8646.8655,0.0155,true,5311.4777,1.7670,true), -"Zn70" => AMEdata(8729.8086,0.0274,true,9218.1598,2.0490,true), [30,40] => AMEdata(8729.8086,0.0274,true,9218.1598,2.0490,true), -"Ga70" => AMEdata(8709.2808,0.0172,true,7653.6486,0.1696,true), [31,39] => AMEdata(8709.2808,0.0172,true,7653.6486,0.1696,true), -"Ge70" => AMEdata(8721.7028,0.0117,true,11532.6802,1.5500,true), [32,38] => AMEdata(8721.7028,0.0117,true,11532.6802,1.5500,true), -"As70" => AMEdata(8621.5541,0.0200,true,9293.1099,32.0299,true), [33,37] => AMEdata(8621.5541,0.0200,true,9293.1099,32.0299,true), -"Se70" => AMEdata(8576.0338,0.0226,true,13566.5034,2.1744,true), [34,36] => AMEdata(8576.0338,0.0226,true,13566.5034,2.1744,true), -"Br70" => AMEdata(8414.7964,0.2129,true,13237.4672,44.5687,true), [35,35] => AMEdata(8414.7964,0.2129,true,13237.4672,44.5687,true), -"Kr70" => AMEdata(8256,3,false,17031,361,false), [36,34] => AMEdata(8256,3,false,17031,361,false), -"Mn71" => AMEdata(8030,7,false,4241,707,false), [25,46] => AMEdata(8030,7,false,4241,707,false), -"Fe71" => AMEdata(8235,6,false,3111,500,false), [26,45] => AMEdata(8235,6,false,3111,500,false), -"Co71" => AMEdata(8398.7344,6.5497,true,5916.2850,465.1598,true), [27,44] => AMEdata(8398.7344,6.5497,true,5916.2850,465.1598,true), -"Ni71" => AMEdata(8543.1564,0.0315,true,4263.6853,3.0964,true), [28,43] => AMEdata(8543.1564,0.0315,true,4263.6853,3.0964,true), -"Cu71" => AMEdata(8635.0233,0.0210,true,7806.0719,1.8415,true), [29,42] => AMEdata(8635.0233,0.0210,true,7806.0719,1.8415,true), -"Zn71" => AMEdata(8689.0417,0.0374,true,5835.3561,3.1944,true), [30,41] => AMEdata(8689.0417,0.0374,true,5835.3561,3.1944,true), -"Ga71" => AMEdata(8717.6050,0.0114,true,9300.2946,1.4471,true), [31,40] => AMEdata(8717.6050,0.0114,true,9300.2946,1.4471,true), -"Ge71" => AMEdata(8703.3118,0.0115,true,7415.9386,0.1060,true), [32,39] => AMEdata(8703.3118,0.0115,true,7415.9386,0.1060,true), -"As71" => AMEdata(8663.9350,0.0586,true,11630.6016,4.3912,true), [33,38] => AMEdata(8663.9350,0.0586,true,11630.6016,4.3912,true), -"Se71" => AMEdata(8586.0606,0.0394,true,9287.9332,3.2120,true), [34,37] => AMEdata(8586.0606,0.0394,true,9287.9332,3.2120,true), -"Br71" => AMEdata(8481.4629,0.0761,true,13148.1176,15.8527,true), [35,36] => AMEdata(8481.4629,0.0761,true,13148.1176,15.8527,true), -"Kr71" => AMEdata(8327.1310,1.8136,true,13298,238,false), [36,35] => AMEdata(8327.1310,1.8136,true,13298,238,false), -"Rb71" => AMEdata(8118,6,false,NaN ,NaN ,true), [37,34] => AMEdata(8118,6,false,NaN ,NaN ,true), -"Mn72" => AMEdata(7955,8,false,2621,781,false), [25,47] => AMEdata(7955,8,false,2621,781,false), -"Fe72" => AMEdata(8195,7,false,5391,640,false), [26,46] => AMEdata(8195,7,false,5391,640,false), -"Co72" => AMEdata(8338,4,false,4002,553,false), [27,45] => AMEdata(8338,4,false,4002,553,false), -"Ni72" => AMEdata(8520.2118,0.0311,true,6891.1508,3.1616,true), [28,44] => AMEdata(8520.2118,0.0311,true,6891.1508,3.1616,true), -"Cu72" => AMEdata(8586.5256,0.0194,true,5143.1899,2.0429,true), [29,43] => AMEdata(8586.5256,0.0194,true,5143.1899,2.0429,true), -"Zn72" => AMEdata(8691.8053,0.0298,true,8888.0266,3.4107,true), [30,42] => AMEdata(8691.8053,0.0298,true,8888.0266,3.4107,true), -"Ga72" => AMEdata(8687.0893,0.0114,true,6520.4752,0.1888,true), [31,41] => AMEdata(8687.0893,0.0114,true,6520.4752,0.1888,true), -"Ge72" => AMEdata(8731.7459,0.0011,true,10750.5714,0.8184,true), [32,40] => AMEdata(8731.7459,0.0011,true,10750.5714,0.8184,true), -"As72" => AMEdata(8660.3786,0.0567,true,8407.8695,5.8312,true), [33,39] => AMEdata(8660.3786,0.0567,true,8407.8695,5.8312,true), -"Se72" => AMEdata(8644.4902,0.0272,true,12792.9921,3.4111,true), [34,38] => AMEdata(8644.4902,0.0272,true,12792.9921,3.4111,true), -"Br72" => AMEdata(8511.3126,0.0142,true,10630.6420,5.4983,true), [35,37] => AMEdata(8511.3126,0.0142,true,10630.6420,5.4983,true), -"Kr72" => AMEdata(8429.3193,0.1113,true,15684.6892,129.0175,true), [36,36] => AMEdata(8429.3193,0.1113,true,15684.6892,129.0175,true), -"Rb72" => AMEdata(8202,7,false,14111,640,false), [37,35] => AMEdata(8202,7,false,14111,640,false), -"Mn73" => AMEdata(7895,8,false,3602,848,false), [25,48] => AMEdata(7895,8,false,3602,848,false), -"Fe73" => AMEdata(8121,7,false,2811,707,false), [26,47] => AMEdata(8121,7,false,2811,707,false), -"Co73" => AMEdata(8302,4,false,5741,424,false), [27,46] => AMEdata(8302,4,false,5741,424,false), -"Ni73" => AMEdata(8457.6529,0.0332,true,3953.4090,3.2960,true), [28,45] => AMEdata(8457.6529,0.0332,true,3953.4090,3.2960,true), -"Cu73" => AMEdata(8568.5699,0.0266,true,7275.7566,2.3923,true), [29,44] => AMEdata(8568.5699,0.0266,true,7275.7566,2.3923,true), -"Zn73" => AMEdata(8648.3455,0.0255,true,5519.2341,2.8391,true), [30,43] => AMEdata(8648.3455,0.0255,true,5519.2341,2.8391,true), -"Ga73" => AMEdata(8693.8740,0.0230,true,9182.3777,1.8657,true), [31,42] => AMEdata(8693.8740,0.0230,true,9182.3777,1.8657,true), -"Ge73" => AMEdata(8705.0500,0.0008,true,6782.9403,0.0500,true), [32,41] => AMEdata(8705.0500,0.0008,true,6782.9403,0.0500,true), -"As73" => AMEdata(8689.6099,0.0528,true,10794.2664,5.6132,true), [33,40] => AMEdata(8689.6099,0.0528,true,10794.2664,5.6132,true), -"Se73" => AMEdata(8641.5591,0.1017,true,8430.5254,7.6771,true), [34,39] => AMEdata(8641.5591,0.1017,true,8430.5254,7.6771,true), -"Br73" => AMEdata(8568.0803,0.0923,true,12655.3542,6.8187,true), [35,38] => AMEdata(8568.0803,0.0923,true,12655.3542,6.8187,true), -"Kr73" => AMEdata(8460.1847,0.0901,true,10682.4939,10.3654,true), [36,37] => AMEdata(8460.1847,0.0901,true,10682.4939,10.3654,true), -"Rb73" => AMEdata(8305.0821,0.5588,true,15753,502,false), [37,36] => AMEdata(8305.0821,0.5588,true,15753,502,false), -"Sr73" => AMEdata(8102,5,false,NaN ,NaN ,true), [38,35] => AMEdata(8102,5,false,NaN ,NaN ,true), -"Fe74" => AMEdata(8076,7,false,4741,707,false), [26,48] => AMEdata(8076,7,false,4741,707,false), -"Co74" => AMEdata(8239,5,false,3642,500,false), [27,47] => AMEdata(8239,5,false,3642,500,false), -"Ni74" => AMEdata(8433,3,false,6664,200,false), [28,46] => AMEdata(8433,3,false,6664,200,false), -"Cu74" => AMEdata(8521.5633,0.0831,true,5090.0858,6.4473,true), [29,45] => AMEdata(8521.5633,0.0831,true,5090.0858,6.4473,true), -"Zn74" => AMEdata(8642.7547,0.0340,true,8234.6277,3.1299,true), [30,44] => AMEdata(8642.7547,0.0340,true,8234.6277,3.1299,true), -"Ga74" => AMEdata(8663.1676,0.0405,true,6421.6005,3.4315,true), [31,43] => AMEdata(8663.1676,0.0405,true,6421.6005,3.4315,true), -"Ge74" => AMEdata(8725.2011,0.0003,true,10196.2366,0.0555,true), [32,42] => AMEdata(8725.2011,0.0003,true,10196.2366,0.0555,true), -"As74" => AMEdata(8680.0020,0.0229,true,7978.6253,4.2087,true), [33,41] => AMEdata(8680.0020,0.0229,true,7978.6253,4.2087,true), -"Se74" => AMEdata(8687.7155,0.0003,true,12057.1324,7.4237,true), [34,40] => AMEdata(8687.7155,0.0003,true,12057.1324,7.4237,true), -"Br74" => AMEdata(8583.5615,0.0789,true,9713.6928,8.9159,true), [35,39] => AMEdata(8583.5615,0.0789,true,9713.6928,8.9159,true), -"Kr74" => AMEdata(8533.0390,0.0272,true,13851.4042,6.8790,true), [36,38] => AMEdata(8533.0390,0.0272,true,13851.4042,6.8790,true), -"Rb74" => AMEdata(8381.7123,0.0409,true,13975.7229,40.9064,true), [37,37] => AMEdata(8381.7123,0.0409,true,13975.7229,40.9064,true), -"Sr74" => AMEdata(8221,1,false,16948,413,false), [38,36] => AMEdata(8221,1,false,16948,413,false), -"Fe75" => AMEdata(7996,8,false,2112,781,false), [26,49] => AMEdata(7996,8,false,2112,781,false), -"Co75" => AMEdata(8197,5,false,5091,565,false), [27,48] => AMEdata(8197,5,false,5091,565,false), -"Ni75" => AMEdata(8369,3,false,3611,283,false), [28,47] => AMEdata(8369,3,false,3611,283,false), -"Cu75" => AMEdata(8495.0801,0.0096,true,6535.3248,6.1896,true), [29,46] => AMEdata(8495.0801,0.0096,true,6535.3248,6.1896,true), -"Zn75" => AMEdata(8592.4981,0.0261,true,4873.5139,3.1862,true), [30,45] => AMEdata(8592.4981,0.0261,true,4873.5139,3.1862,true), -"Ga75" => AMEdata(8660.7565,0.0089,true,8482.3312,3.0682,true), [31,44] => AMEdata(8660.7565,0.0089,true,8482.3312,3.0682,true), -"Ge75" => AMEdata(8695.6096,0.0007,true,6505.8400,0.0500,true), [32,43] => AMEdata(8695.6096,0.0007,true,6505.8400,0.0500,true), -"As75" => AMEdata(8700.8748,0.0118,true,10245.4572,1.9099,true), [33,42] => AMEdata(8700.8748,0.0118,true,10245.4572,1.9099,true), -"Se75" => AMEdata(8678.9139,0.0010,true,8027.5966,0.0715,true), [34,41] => AMEdata(8678.9139,0.0010,true,8027.5966,0.0715,true), -"Br75" => AMEdata(8627.6497,0.0571,true,11890.1764,7.2396,true), [35,40] => AMEdata(8627.6497,0.0571,true,11890.1764,7.2396,true), -"Kr75" => AMEdata(8553.4399,0.1081,true,10063.1057,8.3504,true), [36,39] => AMEdata(8553.4399,0.1081,true,10063.1057,8.3504,true), -"Rb75" => AMEdata(8448.2762,0.0157,true,13374.0038,3.2490,true), [37,38] => AMEdata(8448.2762,0.0157,true,13374.0038,3.2490,true), -"Sr75" => AMEdata(8296.5116,2.9334,true,13863,242,false), [38,37] => AMEdata(8296.5116,2.9334,true,13863,242,false), -"Y75" => AMEdata(8089,4,false,NaN ,NaN ,true), [39,36] => AMEdata(8089,4,false,NaN ,NaN ,true), -"Fe76" => AMEdata(7943,8,false,3962,848,false), [26,50] => AMEdata(7943,8,false,3962,848,false), -"Co76" => AMEdata(8131,7,false,3171,640,false), [27,49] => AMEdata(8131,7,false,3171,640,false), -"Ni76" => AMEdata(8338,4,false,6021,361,false), [28,48] => AMEdata(8338,4,false,6021,361,false), -"Cu76" => AMEdata(8443.6018,0.0120,true,4582.7262,1.1613,true), [29,47] => AMEdata(8443.6018,0.0120,true,4582.7262,1.1613,true), -"Zn76" => AMEdata(8582.2735,0.0192,true,7815.4258,2.4384,true), [30,46] => AMEdata(8582.2735,0.0192,true,7815.4258,2.4384,true), -"Ga76" => AMEdata(8624.5272,0.0257,true,5907.3269,2.0679,true), [31,45] => AMEdata(8624.5272,0.0257,true,5907.3269,2.0679,true), -"Ge76" => AMEdata(8705.2364,0.0003,true,9427.2434,0.0543,true), [32,44] => AMEdata(8705.2364,0.0003,true,9427.2434,0.0543,true), -"As76" => AMEdata(8682.8172,0.0117,true,7328.4988,0.0671,true), [33,43] => AMEdata(8682.8172,0.0117,true,7328.4988,0.0671,true), -"Se76" => AMEdata(8711.4781,0.0003,true,11153.7883,0.0746,true), [34,42] => AMEdata(8711.4781,0.0003,true,11153.7883,0.0746,true), -"Br76" => AMEdata(8635.8830,0.1227,true,9253.3767,10.2595,true), [35,41] => AMEdata(8635.8830,0.1227,true,9253.3767,10.2595,true), -"Kr76" => AMEdata(8608.8077,0.0528,true,12761.3923,9.0433,true), [36,40] => AMEdata(8608.8077,0.0528,true,12761.3923,9.0433,true), -"Rb76" => AMEdata(8486.2161,0.0123,true,11331.7049,1.5074,true), [37,39] => AMEdata(8486.2161,0.0123,true,11331.7049,1.5074,true), -"Sr76" => AMEdata(8393.9294,0.4535,true,15700.2618,222.6864,true), [38,38] => AMEdata(8393.9294,0.4535,true,15700.2618,222.6864,true), -"Y76" => AMEdata(8173,4,false,14501,424,false), [39,37] => AMEdata(8173,4,false,14501,424,false), -"Co77" => AMEdata(8082,8,false,4321,781,false), [27,50] => AMEdata(8082,8,false,4321,781,false), -"Ni77" => AMEdata(8272,5,false,3231,500,false), [28,49] => AMEdata(8272,5,false,3231,500,false), -"Cu77" => AMEdata(8411.2501,0.0157,true,5952.5186,1.5165,true), [29,48] => AMEdata(8411.2501,0.0157,true,5952.5186,1.5165,true), -"Zn77" => AMEdata(8530.0037,0.0256,true,4557.4972,2.4511,true), [30,47] => AMEdata(8530.0037,0.0256,true,4557.4972,2.4511,true), -"Ga77" => AMEdata(8613.3907,0.0315,true,7767.0225,3.1132,true), [31,46] => AMEdata(8613.3907,0.0315,true,7767.0225,3.1132,true), -"Ge77" => AMEdata(8671.0293,0.0007,true,6071.2900,0.0500,true), [32,45] => AMEdata(8671.0293,0.0007,true,6071.2900,0.0500,true), -"As77" => AMEdata(8695.9789,0.0220,true,9696.2686,1.9093,true), [33,44] => AMEdata(8695.9789,0.0220,true,9696.2686,1.9093,true), -"Se77" => AMEdata(8694.6908,0.0008,true,7418.8557,0.0603,true), [34,43] => AMEdata(8694.6908,0.0008,true,7418.8557,0.0603,true), -"Br77" => AMEdata(8666.8073,0.0365,true,11017.0575,9.7363,true), [35,42] => AMEdata(8666.8073,0.0365,true,11017.0575,9.7363,true), -"Kr77" => AMEdata(8616.8370,0.0254,true,9227.0636,4.4646,true), [36,41] => AMEdata(8616.8370,0.0254,true,9227.0636,4.4646,true), -"Rb77" => AMEdata(8537.3396,0.0169,true,12422.7292,1.6063,true), [37,40] => AMEdata(8537.3396,0.0169,true,12422.7292,1.6063,true), -"Sr77" => AMEdata(8435.9188,0.1028,true,11627.1158,35.3631,true), [38,39] => AMEdata(8435.9188,0.1028,true,11627.1158,35.3631,true), -"Y77" => AMEdata(8278,3,false,16260,362,false), [39,38] => AMEdata(8278,3,false,16260,362,false), -"Zr77" => AMEdata(8075,5,false,NaN ,NaN ,true), [40,37] => AMEdata(8075,5,false,NaN ,NaN ,true), -"Co78" => AMEdata(7997,9,false,1482,922,false), [27,51] => AMEdata(7997,9,false,1482,922,false), -"Ni78" => AMEdata(8238,5,false,5601,565,false), [28,50] => AMEdata(8238,5,false,5601,565,false), -"Cu78" => AMEdata(8354.6695,0.1709,true,3997.9642,13.3866,true), [29,49] => AMEdata(8354.6695,0.1709,true,3997.9642,13.3866,true), -"Zn78" => AMEdata(8507.3800,0.0249,true,6765.3572,2.7686,true), [30,48] => AMEdata(8507.3800,0.0249,true,6765.3572,2.7686,true), -"Ga78" => AMEdata(8577.1043,0.0135,true,5783.0509,2.6399,true), [31,47] => AMEdata(8577.1043,0.0135,true,5783.0509,2.6399,true), -"Ge78" => AMEdata(8671.6636,0.0453,true,8720.5063,3.5359,true), [32,46] => AMEdata(8671.6636,0.0453,true,8720.5063,3.5359,true), -"As78" => AMEdata(8673.8760,0.1254,true,6971.9534,9.8926,true), [33,45] => AMEdata(8673.8760,0.1254,true,6971.9534,9.8926,true), -"Se78" => AMEdata(8717.8072,0.0023,true,10497.7727,0.1684,true), [34,44] => AMEdata(8717.8072,0.0023,true,10497.7727,0.1684,true), -"Br78" => AMEdata(8661.9594,0.0459,true,8288.6683,4.5503,true), [35,43] => AMEdata(8661.9594,0.0459,true,8288.6683,4.5503,true), -"Kr78" => AMEdata(8661.2385,0.0039,true,12080.1499,1.9801,true), [36,42] => AMEdata(8661.2385,0.0039,true,12080.1499,1.9801,true), -"Rb78" => AMEdata(8558.3512,0.0415,true,10176.2455,3.4902,true), [37,41] => AMEdata(8558.3512,0.0415,true,10176.2455,3.4902,true), -"Sr78" => AMEdata(8500.0971,0.0955,true,13441.8243,10.8730,true), [38,40] => AMEdata(8500.0971,0.0955,true,13441.8243,10.8730,true), -"Y78" => AMEdata(8349,4,false,13806,361,false), [39,39] => AMEdata(8349,4,false,13806,361,false), -"Zr78" => AMEdata(8194,5,false,17321,565,false), [40,38] => AMEdata(8194,5,false,17321,565,false), -"Ni79" => AMEdata(8150,6,false,1352,640,false), [28,51] => AMEdata(8150,6,false,1352,640,false), -"Cu79" => AMEdata(8320.9380,1.3289,true,5689.8828,105.8225,true), [29,50] => AMEdata(8320.9380,1.3289,true,5689.8828,105.8225,true), -"Zn79" => AMEdata(8450.5825,0.0282,true,4020.3778,2.9520,true), [30,49] => AMEdata(8450.5825,0.0282,true,4020.3778,2.9520,true), -"Ga79" => AMEdata(8556.0725,0.0153,true,6915.5881,1.6003,true), [31,48] => AMEdata(8556.0725,0.0153,true,6915.5881,1.6003,true), -"Ge79" => AMEdata(8634.5089,0.4704,true,5736.4394,37.3287,true), [32,47] => AMEdata(8634.5089,0.4704,true,5736.4394,37.3287,true), -"As79" => AMEdata(8676.6172,0.0674,true,8890.4294,11.0544,true), [33,46] => AMEdata(8676.6172,0.0674,true,8890.4294,11.0544,true), -"Se79" => AMEdata(8695.5923,0.0028,true,6962.8323,0.1327,true), [34,45] => AMEdata(8695.5923,0.0028,true,6962.8323,0.1327,true), -"Br79" => AMEdata(8687.5956,0.0127,true,10687.2175,3.7150,true), [35,44] => AMEdata(8687.5956,0.0127,true,10687.2175,3.7150,true), -"Kr79" => AMEdata(8657.1130,0.0441,true,8335.3244,3.4920,true), [36,43] => AMEdata(8657.1130,0.0441,true,8335.3244,3.4920,true), -"Rb79" => AMEdata(8601.1401,0.0246,true,11938.6690,3.7756,true), [37,42] => AMEdata(8601.1401,0.0246,true,11938.6690,3.7756,true), -"Sr79" => AMEdata(8523.8558,0.0939,true,10377.0328,10.5171,true), [38,41] => AMEdata(8523.8558,0.0939,true,10377.0328,10.5171,true), -"Y79" => AMEdata(8416.7788,1.0140,true,13701,309,false), [39,40] => AMEdata(8416.7788,1.0140,true,13701,309,false), -"Zr79" => AMEdata(8267,4,false,13992,500,false), [40,39] => AMEdata(8267,4,false,13992,500,false), -"Nb79" => AMEdata(8066,6,false,NaN ,NaN ,true), [41,38] => AMEdata(8066,6,false,NaN ,NaN ,true), -"Ni80" => AMEdata(8088,7,false,3151,781,false), [28,52] => AMEdata(8088,7,false,3151,781,false), -"Cu80" => AMEdata(8246,4,false,2343,318,false), [29,51] => AMEdata(8246,4,false,2343,318,false), -"Zn80" => AMEdata(8423.5457,0.0323,true,6287.6355,3.4100,true), [30,50] => AMEdata(8423.5457,0.0323,true,6287.6355,3.4100,true), -"Ga80" => AMEdata(8508.4545,0.0361,true,4746.6373,3.1307,true), [31,49] => AMEdata(8508.4545,0.0361,true,4746.6373,3.1307,true), -"Ge80" => AMEdata(8627.5707,0.0257,true,8079.4528,37.2175,true), [32,48] => AMEdata(8627.5707,0.0257,true,8079.4528,37.2175,true), -"As80" => AMEdata(8651.2824,0.0417,true,6649.8383,6.2691,true), [33,47] => AMEdata(8651.2824,0.0417,true,6649.8383,6.2691,true), -"Se80" => AMEdata(8710.8142,0.0118,true,9913.3395,0.9653,true), [34,46] => AMEdata(8710.8142,0.0118,true,9913.3395,0.9653,true), -"Br80" => AMEdata(8677.6541,0.0124,true,7892.2756,0.1337,true), [35,45] => AMEdata(8677.6541,0.0124,true,7892.2756,0.1337,true), -"Kr80" => AMEdata(8692.9301,0.0087,true,11522.4833,3.5257,true), [36,44] => AMEdata(8692.9301,0.0087,true,11522.4833,3.5257,true), -"Rb80" => AMEdata(8611.6760,0.0233,true,9444.0163,2.6916,true), [37,43] => AMEdata(8611.6760,0.0233,true,9444.0163,2.6916,true), -"Sr80" => AMEdata(8578.5966,0.0433,true,12903.1213,8.1900,true), [38,42] => AMEdata(8578.5966,0.0433,true,12903.1213,8.1900,true), -"Y80" => AMEdata(8454.2759,0.0780,true,11416.5454,80.3513,true), [39,41] => AMEdata(8454.2759,0.0780,true,11416.5454,80.3513,true), -"Zr80" => AMEdata(8365,4,false,16061,424,false), [40,40] => AMEdata(8365,4,false,16061,424,false), -"Nb80" => AMEdata(8151,5,false,14841,640,false), [41,39] => AMEdata(8151,5,false,14841,640,false), -"Ni81" => AMEdata(8000,9,false,921,922,false), [28,53] => AMEdata(8000,9,false,921,922,false), -"Cu81" => AMEdata(8185,4,false,3302,424,false), [29,52] => AMEdata(8185,4,false,3302,424,false), -"Zn81" => AMEdata(8351.9262,0.0621,true,2622.3681,5.6553,true), [30,51] => AMEdata(8351.9262,0.0621,true,2622.3681,5.6553,true), -"Ga81" => AMEdata(8483.3576,0.0403,true,6475.6051,4.3552,true), [31,50] => AMEdata(8483.3576,0.0403,true,6475.6051,4.3552,true), -"Ge81" => AMEdata(8580.6587,0.0254,true,4827.6989,2.8981,true), [32,49] => AMEdata(8580.6587,0.0254,true,4827.6989,2.8981,true), -"As81" => AMEdata(8648.0571,0.0326,true,8390.0309,4.2539,true), [33,48] => AMEdata(8648.0571,0.0326,true,8390.0309,4.2539,true), -"Se81" => AMEdata(8685.9998,0.0121,true,6700.8499,0.3486,true), [34,47] => AMEdata(8685.9998,0.0121,true,6700.8499,0.3486,true), -"Br81" => AMEdata(8695.9465,0.0121,true,10159.3438,1.3901,true), [35,46] => AMEdata(8695.9465,0.0121,true,10159.3438,1.3901,true), -"Kr81" => AMEdata(8682.8206,0.0133,true,7874.0622,1.2514,true), [36,45] => AMEdata(8682.8206,0.0133,true,7874.0622,1.2514,true), -"Rb81" => AMEdata(8645.5139,0.0605,true,11352.5453,5.2462,true), [37,44] => AMEdata(8645.5139,0.0605,true,11352.5453,5.2462,true), -"Sr81" => AMEdata(8587.3545,0.0386,true,9287.9848,4.6673,true), [38,43] => AMEdata(8587.3545,0.0386,true,9287.9848,4.6673,true), -"Y81" => AMEdata(8505.9031,0.0667,true,12636.0742,8.2562,true), [39,42] => AMEdata(8505.9031,0.0667,true,12636.0742,8.2562,true), -"Zr81" => AMEdata(8395.1519,1.1385,true,10836,314,false), [40,41] => AMEdata(8395.1519,1.1385,true,10836,314,false), -"Nb81" => AMEdata(8248,5,false,16011,565,false), [41,40] => AMEdata(8248,5,false,16011,565,false), -"Mo81" => AMEdata(8054,6,false,NaN ,NaN ,true), [42,39] => AMEdata(8054,6,false,NaN ,NaN ,true), -"Ni82" => AMEdata(7935,10,false,2701,1063,false), [28,54] => AMEdata(7935,10,false,2701,1063,false), -"Cu82" => AMEdata(8108,5,false,1891,500,false), [29,53] => AMEdata(8108,5,false,1891,500,false), -"Zn82" => AMEdata(8301.1175,0.0375,true,4185.6091,5.8950,true), [30,52] => AMEdata(8301.1175,0.0375,true,4185.6091,5.8950,true), -"Ga82" => AMEdata(8421.0494,0.0296,true,3374.0819,4.0614,true), [31,51] => AMEdata(8421.0494,0.0296,true,3374.0819,4.0614,true), -"Ge82" => AMEdata(8563.7567,0.0273,true,7194.6981,3.0327,true), [32,50] => AMEdata(8563.7567,0.0273,true,7194.6981,3.0327,true), -"As82" => AMEdata(8611.4153,0.0455,true,5643.4314,4.5676,true), [33,49] => AMEdata(8611.4153,0.0455,true,5643.4314,4.5676,true), -"Se82" => AMEdata(8693.1973,0.0057,true,9276.1941,0.9619,true), [34,48] => AMEdata(8693.1973,0.0057,true,9276.1941,0.9619,true), -"Br82" => AMEdata(8682.4953,0.0118,true,7592.9439,0.1200,true), [35,47] => AMEdata(8682.4953,0.0118,true,7592.9439,0.1200,true), -"Kr82" => AMEdata(8710.6754,0.0003,true,10966.9141,1.0737,true), [36,46] => AMEdata(8710.6754,0.0003,true,10966.9141,1.0737,true), -"Rb82" => AMEdata(8647.4275,0.0367,true,8802.4271,5.7537,true), [37,45] => AMEdata(8647.4275,0.0367,true,8802.4271,5.7537,true), -"Sr82" => AMEdata(8635.7190,0.0731,true,12553.2462,6.7592,true), [38,44] => AMEdata(8635.7190,0.0731,true,12553.2462,6.7592,true), -"Y82" => AMEdata(8529.2762,0.0671,true,10422.4969,7.7069,true), [39,43] => AMEdata(8529.2762,0.0671,true,10422.4969,7.7069,true), -"Zr82" => AMEdata(8465.4666,0.0193,true,14160.9630,92.2315,true), [40,42] => AMEdata(8465.4666,0.0193,true,14160.9630,92.2315,true), -"Nb82" => AMEdata(8312,4,false,13521,500,false), [41,41] => AMEdata(8312,4,false,13521,500,false), -"Mo82" => AMEdata(8163,5,false,16981,640,false), [42,40] => AMEdata(8163,5,false,16981,640,false), -"Cu83" => AMEdata(8044,6,false,2732,640,false), [29,54] => AMEdata(8044,6,false,2732,640,false), -"Zn83" => AMEdata(8226,4,false,2047,300,false), [30,53] => AMEdata(8226,4,false,2047,300,false), -"Ga83" => AMEdata(8372.5756,0.0315,true,4397.7212,3.5592,true), [31,52] => AMEdata(8372.5756,0.0315,true,4397.7212,3.5592,true), -"Ge83" => AMEdata(8504.3462,0.0292,true,3632.6851,3.2960,true), [32,51] => AMEdata(8504.3462,0.0292,true,3632.6851,3.2960,true), -"As83" => AMEdata(8599.6540,0.0337,true,7635.2221,4.6575,true), [33,50] => AMEdata(8599.6540,0.0337,true,7635.2221,4.6575,true), -"Se83" => AMEdata(8658.5560,0.0366,true,5817.9662,3.0000,true), [34,49] => AMEdata(8658.5560,0.0366,true,5817.9662,3.0000,true), -"Br83" => AMEdata(8693.3852,0.0457,true,9586.3626,3.9170,true), [35,48] => AMEdata(8693.3852,0.0457,true,9586.3626,3.9170,true), -"Kr83" => AMEdata(8695.7295,0.0003,true,7470.1663,0.0093,true), [36,47] => AMEdata(8695.7295,0.0003,true,7470.1663,0.0093,true), -"Rb83" => AMEdata(8675.2193,0.0281,true,10954.1448,3.8047,true), [37,46] => AMEdata(8675.2193,0.0281,true,10954.1448,3.8047,true), -"Sr83" => AMEdata(8638.4076,0.0823,true,8858.8712,9.0884,true), [38,45] => AMEdata(8638.4076,0.0823,true,8858.8712,9.0884,true), -"Y83" => AMEdata(8573.6571,0.2245,true,12212.8927,19.4236,true), [39,44] => AMEdata(8573.6571,0.2245,true,12212.8927,19.4236,true), -"Zr83" => AMEdata(8488.3997,0.0775,true,10368.9143,6.6218,true), [40,43] => AMEdata(8488.3997,0.0775,true,10368.9143,6.6218,true), -"Nb83" => AMEdata(8378.9889,1.9528,true,13875,341,false), [41,42] => AMEdata(8378.9889,1.9528,true,13875,341,false), -"Mo83" => AMEdata(8234,5,false,14041,566,false), [42,41] => AMEdata(8234,5,false,14041,566,false), -"Tc83" => AMEdata(8043,6,false,NaN ,NaN ,true), [43,40] => AMEdata(8043,6,false,NaN ,NaN ,true), -"Cu84" => AMEdata(7965,6,false,1401,707,false), [29,55] => AMEdata(7965,6,false,1401,707,false), -"Zn84" => AMEdata(8171,5,false,3611,500,false), [30,54] => AMEdata(8171,5,false,3611,500,false), -"Ga84" => AMEdata(8307.5250,0.3549,true,2908.3258,29.9221,true), [31,53] => AMEdata(8307.5250,0.3549,true,2908.3258,29.9221,true), -"Ge84" => AMEdata(8465.5244,0.0377,true,5243.3111,3.9870,true), [32,52] => AMEdata(8465.5244,0.0377,true,5243.3111,3.9870,true), -"As84" => AMEdata(8547.9385,0.0377,true,4255.5547,4.2237,true), [33,51] => AMEdata(8547.9385,0.0377,true,4255.5547,4.2237,true), -"Se84" => AMEdata(8658.7935,0.0233,true,8678.5055,3.6141,true), [34,50] => AMEdata(8658.7935,0.0233,true,8678.5055,3.6141,true), -"Br84" => AMEdata(8671.3294,0.3063,true,6840.6913,26.0083,true), [35,49] => AMEdata(8671.3294,0.3063,true,6840.6913,26.0083,true), -"Kr84" => AMEdata(8717.4473,0.0003,true,10520.0200,0.0083,true), [36,48] => AMEdata(8717.4473,0.0003,true,10520.0200,0.0083,true), -"Rb84" => AMEdata(8676.2244,0.0261,true,8759.6532,3.1995,true), [37,47] => AMEdata(8676.2244,0.0261,true,8759.6532,3.1995,true), -"Sr84" => AMEdata(8677.5132,0.0148,true,11923.2828,6.9457,true), [38,46] => AMEdata(8677.5132,0.0148,true,11923.2828,6.9457,true), -"Y84" => AMEdata(8587.7812,0.0512,true,9760.0853,19.1192,true), [39,45] => AMEdata(8587.7812,0.0512,true,9760.0853,19.1192,true), -"Zr84" => AMEdata(8549.0301,0.0655,true,13581.3507,8.4566,true), [40,44] => AMEdata(8549.0301,0.0655,true,13581.3507,8.4566,true), -"Nb84" => AMEdata(8417.9563,0.0048,true,11652.2503,162.0805,true), [41,43] => AMEdata(8417.9563,0.0048,true,11652.2503,162.0805,true), -"Mo84" => AMEdata(8325,4,false,15901,499,false), [42,42] => AMEdata(8325,4,false,15901,499,false), -"Tc84" => AMEdata(8120,5,false,14452,640,false), [43,41] => AMEdata(8120,5,false,14452,640,false), -"Zn85" => AMEdata(8090,6,false,1341,640,false), [30,55] => AMEdata(8090,6,false,1341,640,false), -"Ga85" => AMEdata(8253.5687,0.4384,true,3721.2406,47.7158,true), [31,54] => AMEdata(8253.5687,0.4384,true,3721.2406,47.7158,true), -"Ge85" => AMEdata(8401.7689,0.0439,true,3046.3096,4.8901,true), [32,53] => AMEdata(8401.7689,0.0439,true,3046.3096,4.8901,true), -"As85" => AMEdata(8510.9851,0.0362,true,5406.9020,4.4136,true), [33,52] => AMEdata(8510.9851,0.0362,true,5406.9020,4.4136,true), -"Se85" => AMEdata(8610.3045,0.0307,true,4537.2325,3.2596,true), [34,51] => AMEdata(8610.3045,0.0307,true,4537.2325,3.2596,true), -"Br85" => AMEdata(8673.5926,0.0362,true,8863.7022,25.9132,true), [35,50] => AMEdata(8673.5926,0.0362,true,8863.7022,25.9132,true), -"Kr85" => AMEdata(8698.5633,0.0235,true,7112.3134,2.0000,true), [36,49] => AMEdata(8698.5633,0.0235,true,7112.3134,2.0000,true), -"Rb85" => AMEdata(8697.4416,0.0003,true,10479.6842,2.1940,true), [37,48] => AMEdata(8697.4416,0.0003,true,10479.6842,2.1940,true), -"Sr85" => AMEdata(8675.7193,0.0331,true,8525.0275,3.0130,true), [38,47] => AMEdata(8675.7193,0.0331,true,8525.0275,3.0130,true), -"Y85" => AMEdata(8628.1486,0.2231,true,12019.0101,19.4466,true), [39,46] => AMEdata(8628.1486,0.2231,true,12019.0101,19.4466,true), -"Zr85" => AMEdata(8564.0394,0.0756,true,9824.8220,8.4566,true), [40,45] => AMEdata(8564.0394,0.0756,true,9824.8220,8.4566,true), -"Nb85" => AMEdata(8473.7117,0.0482,true,13157.1597,4.1181,true), [41,44] => AMEdata(8473.7117,0.0482,true,13157.1597,4.1181,true), -"Mo85" => AMEdata(8361.3320,0.1863,true,11411,298,false), [42,43] => AMEdata(8361.3320,0.1863,true,11411,298,false), -"Tc85" => AMEdata(8215,5,false,16221,565,false), [43,42] => AMEdata(8215,5,false,16221,565,false), -"Ru85" => AMEdata(8027,6,false,NaN ,NaN ,true), [44,41] => AMEdata(8027,6,false,NaN ,NaN ,true), -"Zn86" => AMEdata(8032,6,false,3033,707,false), [30,56] => AMEdata(8032,6,false,3033,707,false), -"Ga86" => AMEdata(8182,5,false,2087,401,false), [31,55] => AMEdata(8182,5,false,2087,401,false), -"Ge86" => AMEdata(8354.6300,5.0907,true,4347.8181,437.8181,true), [32,54] => AMEdata(8354.6300,5.0907,true,4347.8181,437.8181,true), -"As86" => AMEdata(8456.7215,0.0401,true,3844.3157,4.6182,true), [33,53] => AMEdata(8456.7215,0.0401,true,3844.3157,4.6182,true), -"Se86" => AMEdata(8581.8224,0.0293,true,6160.8484,3.6233,true), [34,52] => AMEdata(8581.8224,0.0293,true,6160.8484,3.6233,true), -"Br86" => AMEdata(8632.3659,0.0358,true,5128.1008,4.3472,true), [35,51] => AMEdata(8632.3659,0.0358,true,5128.1008,4.3472,true), -"Kr86" => AMEdata(8712.0295,0.0003,true,9856.6533,2.0000,true), [36,50] => AMEdata(8712.0295,0.0003,true,9856.6533,2.0000,true), -"Rb86" => AMEdata(8696.9014,0.0023,true,8650.9800,0.2000,true), [37,49] => AMEdata(8696.9014,0.0023,true,8650.9800,0.2000,true), -"Sr86" => AMEdata(8708.4566,0.0003,true,11491.1281,2.8132,true), [38,48] => AMEdata(8708.4566,0.0003,true,11491.1281,2.8132,true), -"Y86" => AMEdata(8638.4293,0.1644,true,9512.2866,23.6577,true), [39,47] => AMEdata(8638.4293,0.1644,true,9512.2866,23.6577,true), -"Zr86" => AMEdata(8614.0523,0.0415,true,12865.1454,7.3510,true), [40,46] => AMEdata(8614.0523,0.0415,true,12865.1454,7.3510,true), -"Nb86" => AMEdata(8502.2231,0.0639,true,10925.6947,6.8582,true), [41,45] => AMEdata(8502.2231,0.0639,true,10925.6947,6.8582,true), -"Mo86" => AMEdata(8434.7175,0.0341,true,14672.4849,16.1045,true), [42,44] => AMEdata(8434.7175,0.0341,true,14672.4849,16.1045,true), -"Tc86" => AMEdata(8280,3,false,13792,500,false), [43,43] => AMEdata(8280,3,false,13792,500,false), -"Ru86" => AMEdata(8133,5,false,17211,640,false), [44,42] => AMEdata(8133,5,false,17211,640,false), -"Ga87" => AMEdata(8124,6,false,3181,640,false), [31,56] => AMEdata(8124,6,false,3181,640,false), -"Ge87" => AMEdata(8285,3,false,2262,531,false), [32,55] => AMEdata(8285,3,false,2262,531,false), -"As87" => AMEdata(8413.8521,0.0343,true,4727.0820,4.5567,true), [33,54] => AMEdata(8413.8521,0.0343,true,4727.0820,4.5567,true), -"Se87" => AMEdata(8529.0920,0.0258,true,3994.2756,3.3650,true), [34,53] => AMEdata(8529.0920,0.0258,true,3994.2756,3.3650,true), -"Br87" => AMEdata(8605.9105,0.0364,true,6330.7422,4.4136,true), [35,52] => AMEdata(8605.9105,0.0364,true,6330.7422,4.4136,true), -"Kr87" => AMEdata(8675.2840,0.0028,true,5515.1730,0.2462,true), [36,51] => AMEdata(8675.2840,0.0028,true,5515.1730,0.2462,true), -"Rb87" => AMEdata(8710.9843,0.0003,true,9922.1170,0.2001,true), [37,50] => AMEdata(8710.9843,0.0003,true,9922.1170,0.2001,true), -"Sr87" => AMEdata(8705.2363,0.0003,true,8428.2947,0.0052,true), [38,49] => AMEdata(8705.2363,0.0003,true,8428.2947,0.0052,true), -"Y87" => AMEdata(8674.8451,0.0130,true,11806.6053,14.1870,true), [39,48] => AMEdata(8674.8451,0.0130,true,11806.6053,14.1870,true), -"Zr87" => AMEdata(8623.6545,0.0477,true,9449.4412,5.4669,true), [40,47] => AMEdata(8623.6545,0.0477,true,9449.4412,5.4669,true), -"Nb87" => AMEdata(8551.7579,0.0782,true,12811.7502,8.7432,true), [41,46] => AMEdata(8551.7579,0.0782,true,12811.7502,8.7432,true), -"Mo87" => AMEdata(8462.4243,0.0328,true,10845.2082,4.0938,true), [42,45] => AMEdata(8462.4243,0.0328,true,10845.2082,4.0938,true), -"Tc87" => AMEdata(8347.7449,0.0482,true,14191,300,false), [43,44] => AMEdata(8347.7449,0.0482,true,14191,300,false), -"Ru87" => AMEdata(8201,5,false,14031,565,false), [44,43] => AMEdata(8201,5,false,14031,565,false), -"Ga88" => AMEdata(8050,6,false,1592,707,false), [31,57] => AMEdata(8050,6,false,1592,707,false), -"Ge88" => AMEdata(8236,5,false,4001,500,false), [32,56] => AMEdata(8236,5,false,4001,500,false), -"As88" => AMEdata(8351,2,false,2903,200,false), [33,55] => AMEdata(8351,2,false,2903,200,false), -"Se88" => AMEdata(8495.0045,0.0382,true,5529.3885,4.0303,true), [34,54] => AMEdata(8495.0045,0.0382,true,5529.3885,4.0303,true), -"Br88" => AMEdata(8563.7479,0.0360,true,4895.5999,4.4789,true), [35,53] => AMEdata(8563.7479,0.0360,true,4895.5999,4.4789,true), -"Kr88" => AMEdata(8656.8499,0.0296,true,7053.0826,2.6198,true), [36,52] => AMEdata(8656.8499,0.0296,true,7053.0826,2.6198,true), -"Rb88" => AMEdata(8681.1154,0.0018,true,6082.5210,0.1589,true), [37,51] => AMEdata(8681.1154,0.0018,true,6082.5210,0.1589,true), -"Sr88" => AMEdata(8732.5958,0.0003,true,11112.8704,0.0055,true), [38,50] => AMEdata(8732.5958,0.0003,true,11112.8704,0.0055,true), -"Y88" => AMEdata(8682.5396,0.0170,true,9351.9598,1.8767,true), [39,49] => AMEdata(8682.5396,0.0170,true,9351.9598,1.8767,true), -"Zr88" => AMEdata(8666.0339,0.0614,true,12353.0453,6.8079,true), [40,48] => AMEdata(8666.0339,0.0614,true,12353.0453,6.8079,true), -"Nb88" => AMEdata(8572.4013,0.6569,true,10368.3802,58.2068,true), [41,47] => AMEdata(8572.4013,0.6569,true,10368.3802,58.2068,true), -"Mo88" => AMEdata(8523.9087,0.0434,true,13873.0539,4.7696,true), [42,46] => AMEdata(8523.9087,0.0434,true,13873.0539,4.7696,true), -"Tc88" => AMEdata(8389.8338,0.0466,true,12051.5680,5.8625,true), [43,45] => AMEdata(8389.8338,0.0466,true,12051.5680,5.8625,true), -"Ru88" => AMEdata(8298,3,false,16681,500,false), [44,44] => AMEdata(8298,3,false,16681,500,false), -"Rh88" => AMEdata(8090,5,false,NaN ,NaN ,true), [45,43] => AMEdata(8090,5,false,NaN ,NaN ,true), -"Ge89" => AMEdata(8161,4,false,1592,565,false), [32,57] => AMEdata(8161,4,false,1592,565,false), -"As89" => AMEdata(8304,3,false,4152,361,false), [33,56] => AMEdata(8304,3,false,4152,361,false), -"Se89" => AMEdata(8435.2799,0.0419,true,3179.5133,5.0128,true), [34,55] => AMEdata(8435.2799,0.0419,true,3179.5133,5.0128,true), -"Br89" => AMEdata(8530.7802,0.0367,true,5629.6222,4.5453,true), [35,54] => AMEdata(8530.7802,0.0367,true,5629.6222,4.5453,true), -"Kr89" => AMEdata(8614.8158,0.0241,true,4915.8171,3.3753,true), [36,53] => AMEdata(8614.8158,0.0241,true,4915.8171,3.3753,true), -"Rb89" => AMEdata(8664.1895,0.0610,true,7174.7123,5.4290,true), [37,52] => AMEdata(8664.1895,0.0610,true,7174.7123,5.4290,true), -"Sr89" => AMEdata(8705.9230,0.0011,true,6358.7158,0.0919,true), [38,51] => AMEdata(8705.9230,0.0011,true,6358.7158,0.0919,true), -"Y89" => AMEdata(8714.0110,0.0038,true,11483.4915,1.5378,true), [39,50] => AMEdata(8714.0110,0.0038,true,11483.4915,1.5378,true), -"Zr89" => AMEdata(8673.3865,0.0312,true,9320.4180,6.0762,true), [40,49] => AMEdata(8673.3865,0.0312,true,9320.4180,6.0762,true), -"Nb89" => AMEdata(8616.8184,0.2655,true,12525.5176,62.4514,true), [41,48] => AMEdata(8616.8184,0.2655,true,12525.5176,62.4514,true), -"Mo89" => AMEdata(8544.9851,0.0440,true,10399.7092,5.4673,true), [42,47] => AMEdata(8544.9851,0.0440,true,10399.7092,5.4673,true), -"Tc89" => AMEdata(8450.5758,0.0429,true,13795.8732,5.6021,true), [43,46] => AMEdata(8450.5758,0.0429,true,13795.8732,5.6021,true), -"Ru89" => AMEdata(8340.3760,0.2721,true,12101,301,false), [44,45] => AMEdata(8340.3760,0.2721,true,12101,301,false), -"Rh89" => AMEdata(8189,4,false,16862,538,false), [45,44] => AMEdata(8189,4,false,16862,538,false), -"Ge90" => AMEdata(8109,6,false,3501,640,false), [32,58] => AMEdata(8109,6,false,3501,640,false), -"As90" => AMEdata(8240,4,false,2532,500,false), [33,57] => AMEdata(8240,4,false,2532,500,false), -"Se90" => AMEdata(8395.7672,3.6639,true,4879.1424,329.7700,true), [34,56] => AMEdata(8395.7672,3.6639,true,4879.1424,329.7700,true), -"Br90" => AMEdata(8478.1865,0.0373,true,3797.3528,4.6770,true), [35,55] => AMEdata(8478.1865,0.0373,true,3797.3528,4.6770,true), -"Kr90" => AMEdata(8591.2599,0.0207,true,6494.7830,2.8391,true), [36,54] => AMEdata(8591.2599,0.0207,true,6494.7830,2.8391,true), -"Rb90" => AMEdata(8631.5262,0.0717,true,5724.4921,8.4309,true), [37,53] => AMEdata(8631.5262,0.0717,true,5724.4921,8.4309,true), -"Sr90" => AMEdata(8696.0043,0.0161,true,7813.2364,1.4517,true), [38,52] => AMEdata(8696.0043,0.0161,true,7813.2364,1.4517,true), -"Y90" => AMEdata(8693.3778,0.0039,true,6857.0282,0.1017,true), [39,51] => AMEdata(8693.3778,0.0039,true,6857.0282,0.1017,true), -"Zr90" => AMEdata(8709.9699,0.0013,true,11965.8916,2.7812,true), [40,50] => AMEdata(8709.9699,0.0013,true,11965.8916,2.7812,true), -"Nb90" => AMEdata(8633.3770,0.0369,true,10107.0942,23.8613,true), [41,49] => AMEdata(8633.3770,0.0369,true,10107.0942,23.8613,true), -"Mo90" => AMEdata(8597.0285,0.0385,true,13228.8882,5.2245,true), [42,48] => AMEdata(8597.0285,0.0385,true,13228.8882,5.2245,true), -"Tc90" => AMEdata(8483.3600,0.0114,true,11401.1576,3.9542,true), [43,47] => AMEdata(8483.3600,0.0114,true,11401.1576,3.9542,true), -"Ru90" => AMEdata(8409.7684,0.0414,true,14585.6952,24.5045,true), [44,46] => AMEdata(8409.7684,0.0414,true,14585.6952,24.5045,true), -"Rh90" => AMEdata(8254,2,false,14054,412,false), [45,45] => AMEdata(8254,2,false,14054,412,false), -"Pd90" => AMEdata(8113,4,false,NaN ,NaN ,true), [46,44] => AMEdata(8113,4,false,NaN ,NaN ,true), -"As91" => AMEdata(8189,4,false,3581,565,false), [33,58] => AMEdata(8189,4,false,3581,565,false), -"Se91" => AMEdata(8334.8382,4.7598,true,2851.2251,544.3792,true), [34,57] => AMEdata(8334.8382,4.7598,true,2851.2251,544.3792,true), -"Br91" => AMEdata(8441.9242,0.0389,true,5178.3133,4.8759,true), [35,56] => AMEdata(8441.9242,0.0389,true,5178.3133,4.8759,true), -"Kr91" => AMEdata(8541.7519,0.0246,true,4086.0324,2.9101,true), [36,55] => AMEdata(8541.7519,0.0246,true,4086.0324,2.9101,true), -"Rb91" => AMEdata(8607.5621,0.0857,true,6450.7939,10.1238,true), [37,54] => AMEdata(8607.5621,0.0857,true,6450.7939,10.1238,true), -"Sr91" => AMEdata(8663.8759,0.0599,true,5772.3228,5.6420,true), [38,53] => AMEdata(8663.8759,0.0599,true,5772.3228,5.6420,true), -"Y91" => AMEdata(8684.9421,0.0203,true,7925.7267,1.8763,true), [39,52] => AMEdata(8684.9421,0.0203,true,7925.7267,1.8763,true), -"Zr91" => AMEdata(8693.3149,0.0011,true,7194.3628,0.1464,true), [40,51] => AMEdata(8693.3149,0.0011,true,7194.3628,0.1464,true), -"Nb91" => AMEdata(8670.8983,0.0322,true,12047.8149,4.4230,true), [41,50] => AMEdata(8670.8983,0.0322,true,12047.8149,4.4230,true), -"Mo91" => AMEdata(8613.6286,0.0686,true,10107.6379,7.1346,true), [42,49] => AMEdata(8613.6286,0.0686,true,10107.6379,7.1346,true), -"Tc91" => AMEdata(8536.6558,0.0260,true,13333.2792,2.5754,true), [43,48] => AMEdata(8536.6558,0.0260,true,13333.2792,2.5754,true), -"Ru91" => AMEdata(8442.9287,0.0244,true,11427.3497,4.3414,true), [44,47] => AMEdata(8442.9287,0.0244,true,11427.3497,4.3414,true), -"Rh91" => AMEdata(8328,3,false,15007,359,false), [45,46] => AMEdata(8328,3,false,15007,359,false), -"Pd91" => AMEdata(8183,5,false,14531,582,false), [46,45] => AMEdata(8183,5,false,14531,582,false), -"As92" => AMEdata(8121,5,false,1951,640,false), [33,59] => AMEdata(8121,5,false,1951,640,false), -"Se92" => AMEdata(8290,4,false,4215,589,false), [34,58] => AMEdata(8290,4,false,4215,589,false), -"Br92" => AMEdata(8384.9123,0.0729,true,3196.8292,7.5835,true), [35,57] => AMEdata(8384.9123,0.0729,true,3196.8292,7.5835,true), -"Kr92" => AMEdata(8512.6750,0.0294,true,5866.6729,3.5064,true), [36,56] => AMEdata(8512.6750,0.0294,true,5866.6729,3.5064,true), -"Rb92" => AMEdata(8569.4225,0.0666,true,5098.7190,9.8192,true), [37,55] => AMEdata(8569.4225,0.0666,true,5098.7190,9.8192,true), -"Sr92" => AMEdata(8648.9070,0.0372,true,7286.7392,6.3574,true), [38,54] => AMEdata(8648.9070,0.0372,true,7286.7392,6.3574,true), -"Y92" => AMEdata(8661.5894,0.0992,true,6536.4915,9.3092,true), [39,53] => AMEdata(8661.5894,0.0992,true,6536.4915,9.3092,true), -"Zr92" => AMEdata(8692.6783,0.0011,true,8634.7499,0.0391,true), [40,52] => AMEdata(8692.6783,0.0011,true,8634.7499,0.0391,true), -"Nb92" => AMEdata(8662.3731,0.0194,true,7886.5808,3.4249,true), [41,51] => AMEdata(8662.3731,0.0194,true,7886.5808,3.4249,true), -"Mo92" => AMEdata(8657.7312,0.0017,true,12671.0710,6.2392,true), [42,50] => AMEdata(8657.7312,0.0017,true,12671.0710,6.2392,true), -"Tc92" => AMEdata(8563.5440,0.0337,true,11010.3637,3.8997,true), [43,49] => AMEdata(8563.5440,0.0337,true,11010.3637,3.8997,true), -"Ru92" => AMEdata(8504.7740,0.0295,true,14132.6961,3.5099,true), [44,48] => AMEdata(8504.7740,0.0295,true,14132.6961,3.5099,true), -"Rh92" => AMEdata(8373.4211,0.0476,true,12501,298,false), [45,47] => AMEdata(8373.4211,0.0476,true,12501,298,false), -"Pd92" => AMEdata(8275.5695,3.7503,true,16681,546,false), [46,46] => AMEdata(8275.5695,3.7503,true,16681,546,false), -"Ag92" => AMEdata(8080,4,false,NaN ,NaN ,true), [47,45] => AMEdata(8080,4,false,NaN ,NaN ,true), -"Se93" => AMEdata(8225,4,false,2208,565,false), [34,59] => AMEdata(8225,4,false,2208,565,false), -"Br93" => AMEdata(8345.5986,4.6324,true,4728.7407,430.8683,true), [35,58] => AMEdata(8345.5986,4.6324,true,4728.7407,430.8683,true), -"Kr93" => AMEdata(8458.1085,0.0270,true,3437.9919,3.6909,true), [36,57] => AMEdata(8458.1085,0.0270,true,3437.9919,3.6909,true), -"Rb93" => AMEdata(8540.9209,0.0842,true,5918.7687,9.9344,true), [37,56] => AMEdata(8540.9209,0.0842,true,5918.7687,9.9344,true), -"Sr93" => AMEdata(8612.7875,0.0812,true,5289.7909,8.2934,true), [38,55] => AMEdata(8612.7875,0.0812,true,5289.7909,8.2934,true), -"Y93" => AMEdata(8648.9054,0.1128,true,7481.9790,13.9032,true), [39,54] => AMEdata(8648.9054,0.1128,true,7481.9790,13.9032,true), -"Zr93" => AMEdata(8671.6207,0.0049,true,6734.3219,0.4461,true), [40,53] => AMEdata(8671.6207,0.0049,true,6734.3219,0.4461,true), -"Nb93" => AMEdata(8664.1849,0.0160,true,8830.8677,1.9863,true), [41,52] => AMEdata(8664.1849,0.0160,true,8830.8677,1.9863,true), -"Mo93" => AMEdata(8651.4095,0.0020,true,8069.8100,0.0900,true), [42,51] => AMEdata(8651.4095,0.0020,true,8069.8100,0.0900,true), -"Tc93" => AMEdata(8608.5782,0.0109,true,12751.7312,3.2633,true), [43,50] => AMEdata(8608.5782,0.0109,true,12751.7312,3.2633,true), -"Ru93" => AMEdata(8531.4627,0.0222,true,10986.8305,3.4133,true), [44,49] => AMEdata(8531.4627,0.0222,true,10986.8305,3.4133,true), -"Rh93" => AMEdata(8434.8255,0.0283,true,14084.0324,5.1065,true), [45,48] => AMEdata(8434.8255,0.0283,true,14084.0324,5.1065,true), -"Pd93" => AMEdata(8318.5637,3.9786,true,12274.0324,505.9161,true), [46,47] => AMEdata(8318.5637,3.9786,true,12274.0324,505.9161,true), -"Ag93" => AMEdata(8175,4,false,16941,566,false), [47,46] => AMEdata(8175,4,false,16941,566,false), -"Se94" => AMEdata(8180,5,false,4015,640,false), [34,60] => AMEdata(8180,5,false,4015,640,false), -"Br94" => AMEdata(8287,2,false,2831,475,false), [35,59] => AMEdata(8287,2,false,2831,475,false), -"Kr94" => AMEdata(8424.3318,0.1288,true,5283.0954,12.3678,true), [36,58] => AMEdata(8424.3318,0.1288,true,5283.0954,12.3678,true), -"Rb94" => AMEdata(8492.7644,0.0216,true,4014.2091,8.0880,true), [37,57] => AMEdata(8492.7644,0.0216,true,4014.2091,8.0880,true), -"Sr94" => AMEdata(8593.8344,0.0177,true,6831.1954,7.7350,true), [38,56] => AMEdata(8593.8344,0.0177,true,6831.1954,7.7350,true), -"Y94" => AMEdata(8622.8068,0.0679,true,6195.6353,12.2762,true), [39,55] => AMEdata(8622.8068,0.0679,true,6195.6353,12.2762,true), -"Zr94" => AMEdata(8666.8016,0.0018,true,8218.6219,0.4841,true), [40,54] => AMEdata(8666.8016,0.0018,true,8218.6219,0.4841,true), -"Nb94" => AMEdata(8648.9014,0.0159,true,7227.5412,0.0772,true), [41,53] => AMEdata(8648.9014,0.0159,true,7227.5412,0.0772,true), -"Mo94" => AMEdata(8662.3341,0.0015,true,9678.3184,0.2292,true), [42,52] => AMEdata(8662.3341,0.0015,true,9678.3184,0.2292,true), -"Tc94" => AMEdata(8608.7373,0.0433,true,8623.5337,4.1951,true), [43,51] => AMEdata(8608.7373,0.0433,true,8623.5337,4.1951,true), -"Ru94" => AMEdata(8583.6620,0.0334,true,13438.1970,3.7606,true), [44,50] => AMEdata(8583.6620,0.0334,true,13438.1970,3.7606,true), -"Rh94" => AMEdata(8472.4033,0.0359,true,11967.1318,4.2812,true), [45,49] => AMEdata(8472.4033,0.0359,true,11967.1318,4.2812,true), -"Pd94" => AMEdata(8391.6832,0.0456,true,15191.7890,370.0342,true), [46,48] => AMEdata(8391.6832,0.0456,true,15191.7890,370.0342,true), -"Ag94" => AMEdata(8238,4,false,14074,566,false), [47,47] => AMEdata(8238,4,false,14074,566,false), -"Cd94" => AMEdata(8102,5,false,NaN ,NaN ,true), [48,46] => AMEdata(8102,5,false,NaN ,NaN ,true), -"Se95" => AMEdata(8112,5,false,1728,707,false), [34,61] => AMEdata(8112,5,false,1728,707,false), -"Br95" => AMEdata(8245,3,false,4272,361,false), [35,60] => AMEdata(8245,3,false,4272,361,false), -"Kr95" => AMEdata(8365.9963,0.1961,true,2882.4586,22.2196,true), [36,59] => AMEdata(8365.9963,0.1961,true,2882.4586,22.2196,true), -"Rb95" => AMEdata(8460.1967,0.2131,true,5398.8340,20.3074,true), [37,58] => AMEdata(8460.1967,0.2131,true,5398.8340,20.3074,true), -"Sr95" => AMEdata(8549.0875,0.0612,true,4342.8816,6.0430,true), [38,57] => AMEdata(8549.0875,0.0612,true,4342.8816,6.0430,true), -"Y95" => AMEdata(8604.9644,0.0714,true,6927.7826,9.3082,true), [39,56] => AMEdata(8604.9644,0.0714,true,6927.7826,9.3082,true), -"Zr95" => AMEdata(8643.5924,0.0092,true,6461.9268,0.8566,true), [40,55] => AMEdata(8643.5924,0.0092,true,6461.9268,0.8566,true), -"Nb95" => AMEdata(8647.2133,0.0054,true,8488.5265,1.5728,true), [41,54] => AMEdata(8647.2133,0.0054,true,8488.5265,1.5728,true), -"Mo95" => AMEdata(8648.7212,0.0013,true,7369.1111,0.0944,true), [42,53] => AMEdata(8648.7212,0.0013,true,7369.1111,0.0944,true), -"Tc95" => AMEdata(8622.6911,0.0535,true,9934.3412,6.5078,true), [43,52] => AMEdata(8622.6911,0.0535,true,9934.3412,6.5078,true), -"Ru95" => AMEdata(8587.4706,0.1000,true,8945.4746,10.0082,true), [44,51] => AMEdata(8587.4706,0.1000,true,8945.4746,10.0082,true), -"Rh95" => AMEdata(8525.3707,0.0409,true,13504.3112,5.1495,true), [45,50] => AMEdata(8525.3707,0.0409,true,13504.3112,5.1495,true), -"Pd95" => AMEdata(8428.9807,0.0319,true,11934.9504,5.2466,true), [46,49] => AMEdata(8428.9807,0.0319,true,11934.9504,5.2466,true), -"Ag95" => AMEdata(8315,4,false,15575,566,false), [47,48] => AMEdata(8315,4,false,15575,566,false), -"Cd95" => AMEdata(8171,6,false,14687,755,false), [48,47] => AMEdata(8171,6,false,14687,755,false), -"Br96" => AMEdata(8184,3,false,2431,424,false), [35,61] => AMEdata(8184,3,false,2431,424,false), -"Kr96" => AMEdata(8330.8721,0.2008,true,4994.0793,26.8084,true), [36,60] => AMEdata(8330.8721,0.2008,true,4994.0793,26.8084,true), -"Rb96" => AMEdata(8408.8963,0.0349,true,3535.3618,20.4164,true), [37,59] => AMEdata(8408.8963,0.0349,true,3535.3618,20.4164,true), -"Sr96" => AMEdata(8521.2041,0.0882,true,5872.2815,10.2674,true), [38,58] => AMEdata(8521.2041,0.0882,true,5872.2815,10.2674,true), -"Y96" => AMEdata(8569.4269,0.0633,true,5193.3668,9.1023,true), [39,57] => AMEdata(8569.4269,0.0633,true,5193.3668,9.1023,true), -"Zr96" => AMEdata(8635.3283,0.0012,true,7850.2378,0.8760,true), [40,56] => AMEdata(8635.3283,0.0012,true,7850.2378,0.8760,true), -"Nb96" => AMEdata(8628.8868,0.0015,true,6887.8769,0.5072,true), [41,55] => AMEdata(8628.8868,0.0015,true,6887.8769,0.5072,true), -"Mo96" => AMEdata(8653.9880,0.0013,true,9154.3350,0.0491,true), [42,54] => AMEdata(8653.9880,0.0013,true,9154.3350,0.0491,true), -"Tc96" => AMEdata(8614.8673,0.0536,true,7871.6114,7.2292,true), [43,53] => AMEdata(8614.8673,0.0536,true,7871.6114,7.2292,true), -"Ru96" => AMEdata(8609.4130,0.0018,true,10693.9444,9.5004,true), [44,52] => AMEdata(8609.4130,0.0018,true,10693.9444,9.5004,true), -"Rh96" => AMEdata(8534.6735,0.1042,true,9418.4338,10.7298,true), [45,51] => AMEdata(8534.6735,0.1042,true,9418.4338,10.7298,true), -"Pd96" => AMEdata(8490.0207,0.0437,true,14288.8247,5.1708,true), [46,50] => AMEdata(8490.0207,0.0437,true,14288.8247,5.1708,true), -"Ag96" => AMEdata(8360.2903,0.9384,true,12677,410,false), [47,49] => AMEdata(8360.2903,0.9384,true,12677,410,false), -"Cd96" => AMEdata(8259,4,false,16587,699,false), [48,48] => AMEdata(8259,4,false,16587,699,false), -"In96" => AMEdata(8069,5,false,NaN ,NaN ,true), [49,47] => AMEdata(8069,5,false,NaN ,NaN ,true), -"Br97" => AMEdata(8140,4,false,3862,500,false), [35,62] => AMEdata(8140,4,false,3862,500,false), -"Kr97" => AMEdata(8269.8645,1.3444,true,2413.1350,131.8263,true), [36,61] => AMEdata(8269.8645,1.3444,true,2413.1350,131.8263,true), -"Rb97" => AMEdata(8376.1872,0.0197,true,5236.1117,3.8585,true), [37,60] => AMEdata(8376.1872,0.0197,true,5236.1117,3.8585,true), -"Sr97" => AMEdata(8471.8489,0.0349,true,3733.7442,9.1176,true), [38,59] => AMEdata(8471.8489,0.0349,true,3733.7442,9.1176,true), -"Y97" => AMEdata(8541.4616,0.0692,true,5856.7869,9.0484,true), [39,58] => AMEdata(8541.4616,0.0692,true,5856.7869,9.0484,true), -"Zr97" => AMEdata(8603.7182,0.0013,true,5569.1510,0.0400,true), [40,57] => AMEdata(8603.7182,0.0013,true,5569.1510,0.0400,true), -"Nb97" => AMEdata(8623.1384,0.0438,true,8071.2844,4.2445,true), [41,56] => AMEdata(8623.1384,0.0438,true,8071.2844,4.2445,true), -"Mo97" => AMEdata(8635.0926,0.0017,true,6821.1292,0.1630,true), [42,55] => AMEdata(8635.0926,0.0017,true,6821.1292,0.1630,true), -"Tc97" => AMEdata(8623.7254,0.0425,true,9474.1063,6.5892,true), [43,54] => AMEdata(8623.7254,0.0425,true,9474.1063,6.5892,true), -"Ru97" => AMEdata(8604.2799,0.0285,true,8111.4972,2.7574,true), [44,53] => AMEdata(8604.2799,0.0285,true,8111.4972,2.7574,true), -"Rh97" => AMEdata(8559.8949,0.3656,true,10981.1501,36.8457,true), [45,52] => AMEdata(8559.8949,0.3656,true,10981.1501,36.8457,true), -"Pd97" => AMEdata(8502.4303,0.0499,true,9693.7510,6.4073,true), [46,51] => AMEdata(8502.4303,0.0499,true,9693.7510,6.4073,true), -"Ag97" => AMEdata(8423.2121,0.1239,true,14463.6996,90.8817,true), [47,50] => AMEdata(8423.2121,0.1239,true,14463.6996,90.8817,true), -"Cd97" => AMEdata(8310.3013,4.3317,true,13234,587,false), [48,49] => AMEdata(8310.3013,4.3317,true,13234,587,false), -"In97" => AMEdata(8165,4,false,17371,641,false), [49,48] => AMEdata(8165,4,false,17371,641,false), -"Br98" => AMEdata(8078,4,false,2121,565,false), [35,63] => AMEdata(8078,4,false,2121,565,false), -"Kr98" => AMEdata(8234,3,false,4768,327,false), [36,62] => AMEdata(8234,3,false,4768,327,false), -"Rb98" => AMEdata(8330.7294,0.1641,true,3921.3260,16.1958,true), [37,61] => AMEdata(8330.7294,0.1641,true,3921.3260,16.1958,true), -"Sr98" => AMEdata(8445.7385,0.0329,true,5913.0325,4.6757,true), [38,60] => AMEdata(8445.7385,0.0329,true,5913.0325,4.6757,true), -"Y98" => AMEdata(8497.6162,0.0808,true,4244.6109,10.3764,true), [39,59] => AMEdata(8497.6162,0.0808,true,4244.6109,10.3764,true), -"Zr98" => AMEdata(8581.3984,0.0862,true,6416.3826,8.4440,true), [40,58] => AMEdata(8581.3984,0.0862,true,6416.3826,8.4440,true), -"Nb98" => AMEdata(8596.3016,0.0510,true,5993.1336,6.5580,true), [41,57] => AMEdata(8596.3016,0.0510,true,5993.1336,6.5580,true), -"Mo98" => AMEdata(8635.1691,0.0018,true,8642.5979,0.0647,true), [42,56] => AMEdata(8635.1691,0.0018,true,8642.5979,0.0647,true), -"Tc98" => AMEdata(8610.0047,0.0345,true,7279.0955,5.3244,true), [43,55] => AMEdata(8610.0047,0.0345,true,7279.0955,5.3244,true), -"Ru98" => AMEdata(8620.3140,0.0659,true,10175.6252,7.0282,true), [44,54] => AMEdata(8620.3140,0.0659,true,10175.6252,7.0282,true), -"Rh98" => AMEdata(8560.8038,0.1215,true,8648.9723,37.4085,true), [45,53] => AMEdata(8560.8038,0.1215,true,8648.9723,37.4085,true), -"Pd98" => AMEdata(8533.8999,0.0484,true,11586.4510,6.7786,true), [46,52] => AMEdata(8533.8999,0.0484,true,11586.4510,6.7786,true), -"Ag98" => AMEdata(8441.6866,0.3358,true,10233.7158,35.0325,true), [47,51] => AMEdata(8441.6866,0.3358,true,10233.7158,35.0325,true), -"Cd98" => AMEdata(8378.2953,0.5285,true,14973.7158,423.3524,true), [48,50] => AMEdata(8378.2953,0.5285,true,14973.7158,423.3524,true), -"In98" => AMEdata(8230,3,false,14588,503,false), [49,49] => AMEdata(8230,3,false,14588,503,false), -"Kr99" => AMEdata(8175,4,false,2351,500,false), [36,63] => AMEdata(8175,4,false,2351,500,false), -"Rb99" => AMEdata(8295.3010,0.0407,true,4823.3157,16.5800,true), [37,62] => AMEdata(8295.3010,0.0407,true,4823.3157,16.5800,true), -"Sr99" => AMEdata(8402.5235,0.0479,true,4167.4563,5.7313,true), [38,61] => AMEdata(8402.5235,0.0479,true,4167.4563,5.7313,true), -"Y99" => AMEdata(8476.6938,0.0668,true,6426.3009,10.3165,true), [39,60] => AMEdata(8476.6938,0.0668,true,6426.3009,10.3165,true), -"Zr99" => AMEdata(8539.2250,0.1061,true,4406.2308,13.4731,true), [40,59] => AMEdata(8539.2250,0.1061,true,4406.2308,13.4731,true), -"Nb99" => AMEdata(8578.9859,0.1213,true,6882.0497,13.0040,true), [41,58] => AMEdata(8578.9859,0.1213,true,6882.0497,13.0040,true), -"Mo99" => AMEdata(8607.7982,0.0023,true,5925.4439,0.1497,true), [42,57] => AMEdata(8607.7982,0.0023,true,5925.4439,0.1497,true), -"Tc99" => AMEdata(8613.6105,0.0092,true,8966.9734,3.3570,true), [43,56] => AMEdata(8613.6105,0.0092,true,8966.9734,3.3570,true), -"Ru99" => AMEdata(8608.7132,0.0035,true,7471.8315,6.4715,true), [44,55] => AMEdata(8608.7132,0.0035,true,7471.8315,6.4715,true), -"Rh99" => AMEdata(8580.1959,0.1965,true,10480.6212,22.8055,true), [45,54] => AMEdata(8580.1959,0.1965,true,10480.6212,22.8055,true), -"Pd99" => AMEdata(8537.9332,0.0516,true,8933.1940,6.9691,true), [46,53] => AMEdata(8537.9332,0.0516,true,8933.1940,6.9691,true), -"Ag99" => AMEdata(8474.7744,0.0633,true,11717.3762,33.4984,true), [47,52] => AMEdata(8474.7744,0.0633,true,11717.3762,33.4984,true), -"Cd99" => AMEdata(8398.3734,0.0160,true,10366.0252,51.8208,true), [48,51] => AMEdata(8398.3734,0.0160,true,10366.0252,51.8208,true), -"In99" => AMEdata(8304,3,false,15541,426,false), [49,50] => AMEdata(8304,3,false,15541,426,false), -"Sn99" => AMEdata(8161,6,false,NaN ,NaN ,true), [50,49] => AMEdata(8161,6,false,NaN ,NaN ,true), -"Kr100" => AMEdata(8134,4,false,4141,565,false), [36,64] => AMEdata(8134,4,false,4141,565,false), -"Rb100" => AMEdata(8244.5085,0.1312,true,3216.0521,13.7291,true), [37,63] => AMEdata(8244.5085,0.1312,true,3216.0521,13.7291,true), -"Sr100" => AMEdata(8372.2012,0.0692,true,5370.2959,8.3838,true), [38,62] => AMEdata(8372.2012,0.0692,true,5370.2959,8.3838,true), -"Y100" => AMEdata(8439.4151,0.1118,true,4748.8287,12.9879,true), [39,61] => AMEdata(8439.4151,0.1118,true,4748.8287,12.9879,true), -"Zr100" => AMEdata(8522.1066,0.0814,true,6827.3838,13.2863,true), [40,60] => AMEdata(8522.1066,0.0814,true,6827.3838,13.2863,true), -"Nb100" => AMEdata(8548.4683,0.0798,true,5527.2200,14.4120,true), [41,59] => AMEdata(8548.4683,0.0798,true,5527.2200,14.4120,true), -"Mo100" => AMEdata(8604.6626,0.0030,true,8294.2406,0.3756,true), [42,58] => AMEdata(8604.6626,0.0030,true,8294.2406,0.3756,true), -"Tc100" => AMEdata(8595.1184,0.0135,true,6764.4000,1.0000,true), [43,57] => AMEdata(8595.1184,0.0135,true,6764.4000,1.0000,true), -"Ru100" => AMEdata(8619.3593,0.0034,true,9673.3245,0.0257,true), [44,56] => AMEdata(8619.3593,0.0034,true,9673.3245,0.0257,true), -"Rh100" => AMEdata(8575.1732,0.1813,true,8077.9264,26.5862,true), [45,55] => AMEdata(8575.1732,0.1813,true,8077.9264,26.5862,true), -"Pd100" => AMEdata(8563.5652,0.1764,true,11101.1290,18.3610,true), [46,54] => AMEdata(8563.5652,0.1764,true,11101.1290,18.3610,true), -"Ag100" => AMEdata(8484.9947,0.0500,true,9496.8046,8.0156,true), [47,53] => AMEdata(8484.9947,0.0500,true,9496.8046,8.0156,true), -"Cd100" => AMEdata(8437.7375,0.0168,true,12334.7816,2.3063,true), [48,52] => AMEdata(8437.7375,0.0168,true,12334.7816,2.3063,true), -"In100" => AMEdata(8329.7495,0.0224,true,10873,298,false), [49,51] => AMEdata(8329.7495,0.0224,true,10873,298,false), -"Sn100" => AMEdata(8251.6260,2.4001,true,17243,630,false), [50,50] => AMEdata(8251.6260,2.4001,true,17243,630,false), -"Kr101" => AMEdata(8075,5,false,2181,640,false), [36,65] => AMEdata(8075,5,false,2181,640,false), -"Rb101" => AMEdata(8206.1753,0.2029,true,4372.8514,24.3351,true), [37,64] => AMEdata(8206.1753,0.2029,true,4372.8514,24.3351,true), -"Sr101" => AMEdata(8324.7411,0.0840,true,3578.7279,10.9437,true), [38,63] => AMEdata(8324.7411,0.0840,true,3578.7279,10.9437,true), -"Y101" => AMEdata(8413.3305,0.0701,true,5804.8636,13.2312,true), [39,62] => AMEdata(8413.3305,0.0701,true,5804.8636,13.2312,true), -"Zr101" => AMEdata(8485.8439,0.0825,true,4859.5690,11.6498,true), [40,61] => AMEdata(8485.8439,0.0825,true,4859.5690,11.6498,true), -"Nb101" => AMEdata(8534.8355,0.0371,true,7171.5602,8.8130,true), [41,60] => AMEdata(8534.8355,0.0371,true,7171.5602,8.8130,true), -"Mo101" => AMEdata(8572.9159,0.0031,true,5398.2409,0.0681,true), [42,59] => AMEdata(8572.9159,0.0031,true,5398.2409,0.0681,true), -"Tc101" => AMEdata(8593.1366,0.2377,true,8394.9596,24.0405,true), [43,58] => AMEdata(8593.1366,0.2377,true,8394.9596,24.0405,true), -"Ru101" => AMEdata(8601.3660,0.0041,true,6802.0395,0.2348,true), [44,57] => AMEdata(8601.3660,0.0041,true,6802.0395,0.2348,true), -"Rh101" => AMEdata(8588.2172,0.0578,true,9892.6161,19.0424,true), [45,56] => AMEdata(8588.2172,0.0578,true,9892.6161,19.0424,true), -"Pd101" => AMEdata(8560.8644,0.0454,true,8290.7904,18.2233,true), [46,55] => AMEdata(8560.8644,0.0454,true,8290.7904,18.2233,true), -"Ag101" => AMEdata(8512.5465,0.0479,true,11267.7328,6.9575,true), [47,54] => AMEdata(8512.5465,0.0479,true,11267.7328,6.9575,true), -"Cd101" => AMEdata(8450.3657,0.0148,true,9713.1882,2.2433,true), [48,53] => AMEdata(8450.3657,0.0148,true,9713.1882,2.2433,true), -"In101" => AMEdata(8370.4260,0.1155,true,12438.0733,11.8744,true), [49,52] => AMEdata(8370.4260,0.1155,true,12438.0733,11.8744,true), -"Sn101" => AMEdata(8281.1030,2.9703,true,11228.7963,384.1976,true), [50,51] => AMEdata(8281.1030,2.9703,true,11228.7963,384.1976,true), -"Rb102" => AMEdata(8152.7443,0.8128,true,2756.2127,85.3982,true), [37,65] => AMEdata(8152.7443,0.8128,true,2756.2127,85.3982,true), -"Sr102" => AMEdata(8291.2213,0.6575,true,4905.7149,67.6016,true), [38,64] => AMEdata(8291.2213,0.6575,true,4905.7149,67.6016,true), -"Y102" => AMEdata(8371.9172,0.0400,true,4189.1728,8.1724,true), [39,63] => AMEdata(8371.9172,0.0400,true,4189.1728,8.1724,true), -"Zr102" => AMEdata(8466.2940,0.0859,true,6491.7581,12.0870,true), [40,62] => AMEdata(8466.2940,0.0859,true,6491.7581,12.0870,true), -"Nb102" => AMEdata(8504.8675,0.0246,true,5478.0950,4.5117,true), [41,61] => AMEdata(8504.8675,0.0246,true,5478.0950,4.5117,true), -"Mo102" => AMEdata(8568.3994,0.0814,true,8112.2321,8.3092,true), [42,60] => AMEdata(8568.3994,0.0814,true,8112.2321,8.3092,true), -"Tc102" => AMEdata(8570.6514,0.0899,true,6299.6467,25.6903,true), [43,59] => AMEdata(8570.6514,0.0899,true,6299.6467,25.6903,true), -"Ru102" => AMEdata(8607.4275,0.0041,true,9219.6402,0.0500,true), [44,58] => AMEdata(8607.4275,0.0041,true,9219.6402,0.0500,true), -"Rh102" => AMEdata(8576.9818,0.0628,true,7442.2061,8.6692,true), [45,57] => AMEdata(8576.9818,0.0628,true,7442.2061,8.6692,true), -"Pd102" => AMEdata(8580.2887,0.0041,true,10542.1364,4.6048,true), [46,56] => AMEdata(8580.2887,0.0041,true,10542.1364,4.6048,true), -"Ag102" => AMEdata(8517.1650,0.0801,true,8983.6355,9.4959,true), [47,55] => AMEdata(8517.1650,0.0801,true,8983.6355,9.4959,true), -"Cd102" => AMEdata(8484.1322,0.0163,true,11894.5540,2.2327,true), [48,54] => AMEdata(8484.1322,0.0163,true,11894.5540,2.2327,true), -"In102" => AMEdata(8388.5719,0.0448,true,10221.3123,12.5265,true), [49,53] => AMEdata(8388.5719,0.0448,true,10221.3123,12.5265,true), -"Sn102" => AMEdata(8324.4313,0.9814,true,12700.5893,316.2653,true), [50,52] => AMEdata(8324.4313,0.9814,true,12700.5893,316.2653,true), -"Sb102" => AMEdata(8181,4,false,NaN ,NaN ,true), [51,51] => AMEdata(8181,4,false,NaN ,NaN ,true), -"Rb103" => AMEdata(8112,4,false,3979,408,false), [37,66] => AMEdata(8112,4,false,3979,408,false), -"Sr103" => AMEdata(8242,2,false,3192,211,false), [38,65] => AMEdata(8242,2,false,3192,211,false), -"Y103" => AMEdata(8342.6336,0.1088,true,5355.7103,11.8739,true), [39,64] => AMEdata(8342.6336,0.1088,true,5355.7103,11.8739,true), -"Zr103" => AMEdata(8425.8337,0.0895,true,4298.8847,12.7169,true), [40,63] => AMEdata(8425.8337,0.0895,true,4298.8847,12.7169,true), -"Nb103" => AMEdata(8488.3320,0.0382,true,6801.7207,4.6675,true), [41,62] => AMEdata(8488.3320,0.0382,true,6801.7207,4.6675,true), -"Mo103" => AMEdata(8538.2672,0.0895,true,5464.7839,12.4100,true), [42,61] => AMEdata(8538.2672,0.0895,true,5464.7839,12.4100,true), -"Tc103" => AMEdata(8566.1045,0.0952,true,8102.3170,13.0480,true), [43,60] => AMEdata(8566.1045,0.0952,true,8102.3170,13.0480,true), -"Ru103" => AMEdata(8584.3656,0.0043,true,6232.0509,0.1478,true), [44,59] => AMEdata(8584.3656,0.0043,true,6232.0509,0.1478,true), -"Rh103" => AMEdata(8584.1927,0.0223,true,9319.7075,6.7850,true), [45,58] => AMEdata(8584.1927,0.0223,true,9319.7075,6.7850,true), -"Pd103" => AMEdata(8571.0173,0.0085,true,7625.3353,0.7717,true), [46,57] => AMEdata(8571.0173,0.0085,true,7625.3353,0.7717,true), -"Ag103" => AMEdata(8537.6520,0.0398,true,10627.3189,9.1412,true), [47,56] => AMEdata(8537.6520,0.0398,true,10627.3189,9.1412,true), -"Cd103" => AMEdata(8489.7547,0.0176,true,9063.2428,2.4578,true), [48,55] => AMEdata(8489.7547,0.0176,true,9063.2428,2.4578,true), -"In103" => AMEdata(8423.7199,0.0872,true,12008.8195,10.0776,true), [49,54] => AMEdata(8423.7199,0.0872,true,12008.8195,10.0776,true), -"Sn103" => AMEdata(8343,1,false,10229,142,false), [50,53] => AMEdata(8343,1,false,10229,142,false), -"Sb103" => AMEdata(8234,3,false,13642,500,false), [51,52] => AMEdata(8234,3,false,13642,500,false), -"Rb104" => AMEdata(8057,5,false,2361,640,false), [37,67] => AMEdata(8057,5,false,2361,640,false), -"Sr104" => AMEdata(8206,3,false,4551,361,false), [38,66] => AMEdata(8206,3,false,4551,361,false), -"Y104" => AMEdata(8298,2,false,3694,201,false), [39,65] => AMEdata(8298,2,false,3694,201,false), -"Zr104" => AMEdata(8402.3159,0.0896,true,5979.9844,13.1076,true), [40,64] => AMEdata(8402.3159,0.0896,true,5979.9844,13.1076,true), -"Nb104" => AMEdata(8453.3832,0.0172,true,4853.6471,4.3202,true), [41,63] => AMEdata(8453.3832,0.0172,true,4853.6471,4.3202,true), -"Mo104" => AMEdata(8527.9063,0.0857,true,7460.7344,12.8231,true), [42,62] => AMEdata(8527.9063,0.0857,true,7460.7344,12.8231,true), -"Tc104" => AMEdata(8541.1070,0.2393,true,5966.3668,26.6806,true), [43,61] => AMEdata(8541.1070,0.2393,true,5966.3668,26.6806,true), -"Ru104" => AMEdata(8587.3998,0.0240,true,8899.9139,2.4916,true), [44,60] => AMEdata(8587.3998,0.0240,true,8899.9139,2.4916,true), -"Rh104" => AMEdata(8568.9501,0.0221,true,6998.9566,0.0814,true), [45,59] => AMEdata(8568.9501,0.0221,true,6998.9566,0.0814,true), -"Pd104" => AMEdata(8584.8485,0.0129,true,10009.4607,1.5948,true), [46,58] => AMEdata(8584.8485,0.0129,true,10009.4607,1.5948,true), -"Ag104" => AMEdata(8536.1850,0.0406,true,8385.0857,5.8809,true), [47,57] => AMEdata(8536.1850,0.0406,true,8385.0857,5.8809,true), -"Cd104" => AMEdata(8517.6232,0.0161,true,11388.0830,2.4649,true), [48,56] => AMEdata(8517.6232,0.0161,true,11388.0830,2.4649,true), -"In104" => AMEdata(8435.2380,0.0555,true,9621.5957,10.6772,true), [49,55] => AMEdata(8435.2380,0.0555,true,9621.5957,10.6772,true), -"Sn104" => AMEdata(8383.9114,0.0552,true,12606,101,false), [50,54] => AMEdata(8383.9114,0.0552,true,12606,101,false), -"Sb104" => AMEdata(8258,1,false,10696,317,false), [51,53] => AMEdata(8258,1,false,10696,317,false), -"Te104" => AMEdata(8157.3256,3.0539,true,NaN ,NaN ,true), [52,52] => AMEdata(8157.3256,3.0539,true,NaN ,NaN ,true), -"Sr105" => AMEdata(8152,5,false,2502,583,false), [38,67] => AMEdata(8152,5,false,2502,583,false), -"Y105" => AMEdata(8262,4,false,4561,447,false), [39,66] => AMEdata(8262,4,false,4561,447,false), -"Zr105" => AMEdata(8358.5980,0.1153,true,3811.9319,15.2776,true), [40,65] => AMEdata(8358.5980,0.1153,true,3811.9319,15.2776,true), -"Nb105" => AMEdata(8431.6925,0.0384,true,6175.8681,4.4055,true), [41,64] => AMEdata(8431.6925,0.0384,true,6175.8681,4.4055,true), -"Mo105" => AMEdata(8494.8630,0.0862,true,5058.3580,12.7030,true), [42,63] => AMEdata(8494.8630,0.0862,true,5058.3580,12.7030,true), -"Tc105" => AMEdata(8534.6074,0.3358,true,7858.6525,43.1423,true), [43,62] => AMEdata(8534.6074,0.3358,true,7858.6525,43.1423,true), -"Ru105" => AMEdata(8561.9016,0.0238,true,5910.0975,0.1118,true), [44,61] => AMEdata(8561.9016,0.0238,true,5910.0975,0.1118,true), -"Rh105" => AMEdata(8572.7053,0.0238,true,8963.2442,3.3884,true), [45,60] => AMEdata(8572.7053,0.0238,true,8963.2442,3.3884,true), -"Pd105" => AMEdata(8570.6509,0.0108,true,7094.1000,0.7000,true), [46,59] => AMEdata(8570.6509,0.0108,true,7094.1000,0.7000,true), -"Ag105" => AMEdata(8550.3708,0.0433,true,10025.6965,6.1883,true), [47,58] => AMEdata(8550.3708,0.0433,true,10025.6965,6.1883,true), -"Cd105" => AMEdata(8516.8532,0.0133,true,8436.7762,2.1762,true), [48,57] => AMEdata(8516.8532,0.0133,true,8436.7762,2.1762,true), -"In105" => AMEdata(8464.7045,0.0976,true,11529.2255,11.7619,true), [49,56] => AMEdata(8464.7045,0.0976,true,11529.2255,11.7619,true), -"Sn105" => AMEdata(8397.2290,0.0378,true,9782.2623,6.9839,true), [50,55] => AMEdata(8397.2290,0.0378,true,9782.2623,6.9839,true), -"Sb105" => AMEdata(8300.9923,0.2079,true,12792,104,false), [51,54] => AMEdata(8300.9923,0.2079,true,12792,104,false), -"Te105" => AMEdata(8186.8368,2.8573,true,11255.9961,436.9069,true), [52,53] => AMEdata(8186.8368,2.8573,true,11255.9961,436.9069,true), -"Sr106" => AMEdata(8114,6,false,4181,781,false), [38,68] => AMEdata(8114,6,false,4181,781,false), -"Y106" => AMEdata(8215,5,false,3292,640,false), [39,67] => AMEdata(8215,5,false,3292,640,false), -"Zr106" => AMEdata(8330,2,false,5362,201,false), [40,66] => AMEdata(8330,2,false,5362,201,false), -"Nb106" => AMEdata(8393.2657,0.0134,true,4358.4497,4.2647,true), [41,65] => AMEdata(8393.2657,0.0134,true,4358.4497,4.2647,true), -"Mo106" => AMEdata(8479.5202,0.0861,true,6868.5336,12.8574,true), [42,64] => AMEdata(8479.5202,0.0861,true,6868.5336,12.8574,true), -"Tc106" => AMEdata(8506.5570,0.1156,true,5561.2672,37.3008,true), [43,63] => AMEdata(8506.5570,0.1156,true,5561.2672,37.3008,true), -"Ru106" => AMEdata(8560.9406,0.0509,true,8460.0277,5.4773,true), [44,62] => AMEdata(8560.9406,0.0509,true,8460.0277,5.4773,true), -"Rh106" => AMEdata(8553.9317,0.0508,true,6582.7043,5.6941,true), [45,61] => AMEdata(8553.9317,0.0508,true,6582.7043,5.6941,true), -"Pd106" => AMEdata(8579.9934,0.0104,true,9560.9561,0.2823,true), [46,60] => AMEdata(8579.9934,0.0104,true,9560.9561,0.2823,true), -"Ag106" => AMEdata(8544.6397,0.0285,true,7942.8691,5.4354,true), [47,59] => AMEdata(8544.6397,0.0285,true,7942.8691,5.4354,true), -"Cd106" => AMEdata(8539.0492,0.0104,true,10869.6215,1.7730,true), [48,58] => AMEdata(8539.0492,0.0104,true,10869.6215,1.7730,true), -"In106" => AMEdata(8470.1213,0.1153,true,9038.8857,15.9522,true), [49,57] => AMEdata(8470.1213,0.1153,true,9038.8857,15.9522,true), -"Sn106" => AMEdata(8432.0383,0.0480,true,12087.0142,6.4566,true), [50,56] => AMEdata(8432.0383,0.0480,true,12087.0142,6.4566,true), -"Sb106" => AMEdata(8322.0124,0.0703,true,10529.1282,23.0637,true), [51,55] => AMEdata(8322.0124,0.0703,true,10529.1282,23.0637,true), -"Te106" => AMEdata(8236.7682,0.9485,true,13479.5684,316.4178,true), [52,54] => AMEdata(8236.7682,0.9485,true,13479.5684,316.4178,true), -"I106" => AMEdata(8089,4,false,NaN ,NaN ,true), [53,53] => AMEdata(8089,4,false,NaN ,NaN ,true), -"Sr107" => AMEdata(8057,7,false,2021,922,false), [38,69] => AMEdata(8057,7,false,2021,922,false), -"Y107" => AMEdata(8178,5,false,4251,707,false), [39,68] => AMEdata(8178,5,false,4251,707,false), -"Zr107" => AMEdata(8284,3,false,3342,361,false), [40,67] => AMEdata(8284,3,false,3342,361,false), -"Nb107" => AMEdata(8367.0898,0.0750,true,5592.4444,8.1440,true), [41,66] => AMEdata(8367.0898,0.0750,true,5592.4444,8.1440,true), -"Mo107" => AMEdata(8442.2190,0.0862,true,4488.2898,12.9759,true), [42,65] => AMEdata(8442.2190,0.0862,true,4488.2898,12.9759,true), -"Tc107" => AMEdata(8492.8979,0.0811,true,7045.0325,14.8280,true), [43,64] => AMEdata(8492.8979,0.0811,true,7045.0325,14.8280,true), -"Ru107" => AMEdata(8533.3676,0.0811,true,5610.6310,9.9433,true), [44,63] => AMEdata(8533.3676,0.0811,true,5610.6310,9.9433,true), -"Rh107" => AMEdata(8554.1040,0.1126,true,8572.3729,13.2013,true), [45,62] => AMEdata(8554.1040,0.1126,true,8572.3729,13.2013,true), -"Pd107" => AMEdata(8560.8946,0.0112,true,6536.4290,0.4972,true), [46,61] => AMEdata(8560.8946,0.0112,true,6536.4290,0.4972,true), -"Ag107" => AMEdata(8553.9012,0.0223,true,9535.6183,3.5558,true), [47,60] => AMEdata(8553.9012,0.0223,true,9535.6183,3.5558,true), -"Cd107" => AMEdata(8533.3524,0.0155,true,7929.4907,1.9326,true), [48,59] => AMEdata(8533.3524,0.0155,true,7929.4907,1.9326,true), -"In107" => AMEdata(8494.0439,0.0902,true,11029.8353,15.5723,true), [49,58] => AMEdata(8494.0439,0.0902,true,11029.8353,15.5723,true), -"Sn107" => AMEdata(8439.4946,0.0496,true,9229.8593,7.3559,true), [50,57] => AMEdata(8439.4946,0.0496,true,9229.8593,7.3559,true), -"Sb107" => AMEdata(8358.7344,0.0388,true,12251.2653,8.5286,true), [51,56] => AMEdata(8358.7344,0.0388,true,12251.2653,8.5286,true), -"Te107" => AMEdata(8258,1,false,10509,142,false), [52,55] => AMEdata(8258,1,false,10509,142,false), -"I107" => AMEdata(8146,3,false,14201,500,false), [53,54] => AMEdata(8146,3,false,14201,500,false), -"Y108" => AMEdata(8129,6,false,2881,781,false), [39,69] => AMEdata(8129,6,false,2881,781,false), -"Zr108" => AMEdata(8253,4,false,5001,500,false), [40,68] => AMEdata(8253,4,false,5001,500,false), -"Nb108" => AMEdata(8325.6604,0.0763,true,3892.7111,11.4997,true), [41,67] => AMEdata(8325.6604,0.0763,true,3892.7111,11.4997,true), -"Mo108" => AMEdata(8422.1581,0.0854,true,6275.6407,13.0416,true), [42,66] => AMEdata(8422.1581,0.0854,true,6275.6407,13.0416,true), -"Tc108" => AMEdata(8462.8172,0.0812,true,5244.1816,11.7903,true), [43,65] => AMEdata(8462.8172,0.0812,true,5244.1816,11.7903,true), -"Ru108" => AMEdata(8527.2267,0.0804,true,7870.1566,11.7243,true), [44,64] => AMEdata(8527.2267,0.0804,true,7870.1566,11.7243,true), -"Rh108" => AMEdata(8532.6657,0.1296,true,6238.7626,18.4699,true), [45,63] => AMEdata(8532.6657,0.1296,true,6238.7626,18.4699,true), -"Pd108" => AMEdata(8567.0241,0.0103,true,9222.8795,1.6342,true), [46,62] => AMEdata(8567.0241,0.0103,true,9222.8795,1.6342,true), -"Ag108" => AMEdata(8542.0262,0.0221,true,7271.4100,0.1700,true), [47,61] => AMEdata(8542.0262,0.0221,true,7271.4100,0.1700,true), -"Cd108" => AMEdata(8550.0196,0.0104,true,10333.4152,2.0042,true), [48,60] => AMEdata(8550.0196,0.0104,true,10333.4152,2.0042,true), -"In108" => AMEdata(8495.2516,0.0800,true,8624.4794,12.9562,true), [49,59] => AMEdata(8495.2516,0.0800,true,8624.4794,12.9562,true), -"Sn108" => AMEdata(8469.0273,0.0498,true,11629.0281,7.5605,true), [50,58] => AMEdata(8469.0273,0.0498,true,11629.0281,7.5605,true), -"Sb108" => AMEdata(8372.6666,0.0509,true,9863.4105,6.8854,true), [51,57] => AMEdata(8372.6666,0.0509,true,9863.4105,6.8854,true), -"Te108" => AMEdata(8303.7221,0.0501,true,13196,101,false), [52,56] => AMEdata(8303.7221,0.0501,true,13196,101,false), -"I108" => AMEdata(8176,1,false,11413,317,false), [53,55] => AMEdata(8176,1,false,11413,317,false), -"Xe108" => AMEdata(8074.8886,3.5139,true,NaN ,NaN ,true), [54,54] => AMEdata(8074.8886,3.5139,true,NaN ,NaN ,true), -"Y109" => AMEdata(8089,6,false,3772,922,false), [39,70] => AMEdata(8089,6,false,3772,922,false), -"Zr109" => AMEdata(8204,5,false,2851,640,false), [40,69] => AMEdata(8204,5,false,2851,640,false), -"Nb109" => AMEdata(8297.1307,3.9524,true,5215.9200,430.8948,true), [41,68] => AMEdata(8297.1307,3.9524,true,5215.9200,430.8948,true), -"Mo109" => AMEdata(8381.4163,0.1026,true,3981.3053,14.4909,true), [42,67] => AMEdata(8381.4163,0.1026,true,3981.3053,14.4909,true), -"Tc109" => AMEdata(8444.1796,0.0887,true,6431.3160,12.5320,true), [43,66] => AMEdata(8444.1796,0.0887,true,6431.3160,12.5320,true), -"Ru109" => AMEdata(8496.2280,0.0821,true,5148.3692,11.9235,true), [44,65] => AMEdata(8496.2280,0.0821,true,5148.3692,11.9235,true), -"Rh109" => AMEdata(8528.1404,0.0371,true,8039.4133,14.5507,true), [45,64] => AMEdata(8528.1404,0.0371,true,8039.4133,14.5507,true), -"Pd109" => AMEdata(8544.8825,0.0102,true,6153.5865,0.1477,true), [46,63] => AMEdata(8544.8825,0.0102,true,6153.5865,0.1477,true), -"Ag109" => AMEdata(8547.9155,0.0118,true,9183.9572,2.7124,true), [47,62] => AMEdata(8547.9155,0.0118,true,9183.9572,2.7124,true), -"Cd109" => AMEdata(8538.7646,0.0141,true,7323.2259,1.8337,true), [48,61] => AMEdata(8538.7646,0.0141,true,7323.2259,1.8337,true), -"In109" => AMEdata(8513.1027,0.0364,true,10441.0156,9.4231,true), [49,60] => AMEdata(8513.1027,0.0364,true,10441.0156,9.4231,true), -"Sn109" => AMEdata(8470.5183,0.0729,true,8631.5497,9.5998,true), [50,59] => AMEdata(8470.5183,0.0729,true,8631.5497,9.5998,true), -"Sb109" => AMEdata(8404.8161,0.0483,true,11876.9636,7.6108,true), [51,58] => AMEdata(8404.8161,0.0483,true,11876.9636,7.6108,true), -"Te109" => AMEdata(8319.3305,0.0402,true,10005.0412,6.9630,true), [52,57] => AMEdata(8319.3305,0.0402,true,10005.0412,6.9630,true), -"I109" => AMEdata(8220.0164,0.0617,true,12973,102,false), [53,56] => AMEdata(8220.0164,0.0617,true,12973,102,false), -"Xe109" => AMEdata(8107.3071,2.7533,true,11608.5079,483.8209,true), [54,55] => AMEdata(8107.3071,2.7533,true,11608.5079,483.8209,true), -"Zr110" => AMEdata(8171,5,false,4561,707,false), [40,70] => AMEdata(8171,5,false,4561,707,false), -"Nb110" => AMEdata(8255.2607,7.6213,true,3691.4328,942.5626,true), [41,69] => AMEdata(8255.2607,7.6213,true,3691.4328,942.5626,true), -"Mo110" => AMEdata(8359.2930,0.2202,true,5947.8479,26.6739,true), [42,68] => AMEdata(8359.2930,0.2202,true,5947.8479,26.6739,true), -"Tc110" => AMEdata(8411.2603,0.0863,true,4823.0531,13.0423,true), [43,67] => AMEdata(8411.2603,0.0863,true,4823.0531,13.0423,true), -"Ru110" => AMEdata(8486.3123,0.0811,true,7405.4918,12.1066,true), [44,66] => AMEdata(8486.3123,0.0811,true,7405.4918,12.1066,true), -"Rh110" => AMEdata(8504.2551,0.1619,true,5900.7599,18.2454,true), [45,65] => AMEdata(8504.2551,0.1619,true,5900.7599,18.2454,true), -"Pd110" => AMEdata(8547.1630,0.0056,true,8795.7387,1.2563,true), [46,64] => AMEdata(8547.1630,0.0056,true,8795.7387,1.2563,true), -"Ag110" => AMEdata(8532.1089,0.0117,true,6809.1936,0.0999,true), [47,63] => AMEdata(8532.1089,0.0117,true,6809.1936,0.0999,true), -"Cd110" => AMEdata(8551.2755,0.0035,true,9914.9571,1.5698,true), [48,62] => AMEdata(8551.2755,0.0035,true,9914.9571,1.5698,true), -"In110" => AMEdata(8508.9087,0.1050,true,8051.7618,12.2172,true), [49,61] => AMEdata(8508.9087,0.1050,true,8051.7618,12.2172,true), -"Sn110" => AMEdata(8496.0875,0.1252,true,11283.1301,15.9059,true), [50,60] => AMEdata(8496.0875,0.1252,true,11283.1301,15.9059,true), -"Sb110" => AMEdata(8412.6821,0.0542,true,9270.0761,7.9536,true), [51,59] => AMEdata(8412.6821,0.0542,true,9270.0761,7.9536,true), -"Te110" => AMEdata(8358.1160,0.0598,true,12585.7392,7.9016,true), [52,58] => AMEdata(8358.1160,0.0598,true,12585.7392,7.9016,true), -"I110" => AMEdata(8244.0767,0.5631,true,10866.6567,62.3040,true), [53,57] => AMEdata(8244.0767,0.5631,true,10866.6567,62.3040,true), -"Xe110" => AMEdata(8159.2808,0.9181,true,13824.4081,316.6437,true), [54,56] => AMEdata(8159.2808,0.9181,true,13824.4081,316.6437,true), -"Zr111" => AMEdata(8118,5,false,2331,781,false), [40,71] => AMEdata(8118,5,false,2331,781,false), -"Nb111" => AMEdata(8223,3,false,4722,890,false), [41,70] => AMEdata(8223,3,false,4722,890,false), -"Mo111" => AMEdata(8315.2932,0.1133,true,3475.3171,27.2906,true), [42,69] => AMEdata(8315.2932,0.1133,true,3475.3171,27.2906,true), -"Tc111" => AMEdata(8390.0906,0.0953,true,6061.4300,13.7230,true), [43,68] => AMEdata(8390.0906,0.0953,true,6061.4300,13.7230,true), -"Ru111" => AMEdata(8452.9582,0.0872,true,4784.0145,12.6453,true), [44,67] => AMEdata(8452.9582,0.0872,true,4784.0145,12.6453,true), -"Rh111" => AMEdata(8495.6267,0.0617,true,7546.4963,19.0773,true), [45,66] => AMEdata(8495.6267,0.0617,true,7546.4963,19.0773,true), -"Pd111" => AMEdata(8521.7498,0.0066,true,5726.3000,0.4000,true), [46,65] => AMEdata(8521.7498,0.0066,true,5726.3000,0.4000,true), -"Ag111" => AMEdata(8534.7878,0.0131,true,8829.4589,1.9079,true), [47,64] => AMEdata(8534.7878,0.0131,true,8829.4589,1.9079,true), -"Cd111" => AMEdata(8537.0801,0.0032,true,6975.5956,0.1655,true), [48,63] => AMEdata(8537.0801,0.0032,true,6975.5956,0.1655,true), -"In111" => AMEdata(8522.2824,0.0308,true,9993.3984,12.0410,true), [49,62] => AMEdata(8522.2824,0.0308,true,9993.3984,12.0410,true), -"Sn111" => AMEdata(8493.1310,0.0481,true,8167.9061,14.7745,true), [50,61] => AMEdata(8493.1310,0.0481,true,8167.9061,14.7745,true), -"Sb111" => AMEdata(8440.1203,0.0797,true,11458.3202,10.6700,true), [51,60] => AMEdata(8440.1203,0.0797,true,11458.3202,10.6700,true), -"Te111" => AMEdata(8367.7635,0.0579,true,9428.9845,9.1946,true), [52,59] => AMEdata(8367.7635,0.0579,true,9428.9845,9.1946,true), -"I111" => AMEdata(8282.9343,0.0428,true,12557.2689,62.1217,true), [53,58] => AMEdata(8282.9343,0.0428,true,12557.2689,62.1217,true), -"Xe111" => AMEdata(8182,1,false,10669,153,false), [54,57] => AMEdata(8182,1,false,10669,153,false), -"Cs111" => AMEdata(8070,2,false,NaN ,NaN ,true), [55,56] => AMEdata(8070,2,false,NaN ,NaN ,true), -"Zr112" => AMEdata(8081,6,false,4011,922,false), [40,72] => AMEdata(8081,6,false,4011,922,false), -"Nb112" => AMEdata(8178,3,false,3181,424,false), [41,71] => AMEdata(8178,3,false,3181,424,false), -"Mo112" => AMEdata(8291,2,false,5611,201,false), [42,70] => AMEdata(8291,2,false,5611,201,false), -"Tc112" => AMEdata(8353.6217,0.0492,true,4305.5747,11.9225,true), [43,69] => AMEdata(8353.6217,0.0492,true,4305.5747,11.9225,true), -"Ru112" => AMEdata(8439.2431,0.0857,true,6916.8656,13.1076,true), [44,68] => AMEdata(8439.2431,0.0857,true,6916.8656,13.1076,true), -"Rh112" => AMEdata(8468.8666,0.3936,true,5498.4990,44.6022,true), [45,67] => AMEdata(8468.8666,0.3936,true,5498.4990,44.6022,true), -"Pd112" => AMEdata(8520.7205,0.0584,true,8406.4711,6.5791,true), [46,66] => AMEdata(8520.7205,0.0584,true,8406.4711,6.5791,true), -"Ag112" => AMEdata(8516.0807,0.0216,true,6439.6000,2.8272,true), [47,65] => AMEdata(8516.0807,0.0216,true,6439.6000,2.8272,true), -"Cd112" => AMEdata(8544.7306,0.0022,true,9393.9283,0.2830,true), [48,64] => AMEdata(8544.7306,0.0022,true,9393.9283,0.2830,true), -"In112" => AMEdata(8514.6674,0.0380,true,7669.3950,5.4540,true), [49,63] => AMEdata(8514.6674,0.0380,true,7669.3950,5.4540,true), -"Sn112" => AMEdata(8513.6189,0.0026,true,10787.7866,5.3283,true), [50,62] => AMEdata(8513.6189,0.0026,true,10787.7866,5.3283,true), -"Sb112" => AMEdata(8443.6330,0.1592,true,8833.5446,19.9046,true), [51,61] => AMEdata(8443.6330,0.1592,true,8833.5446,19.9046,true), -"Te112" => AMEdata(8400.6527,0.0749,true,12051.3493,10.5637,true), [52,60] => AMEdata(8400.6527,0.0749,true,12051.3493,10.5637,true), -"I112" => AMEdata(8299.8801,0.0915,true,10180.8619,11.2955,true), [53,59] => AMEdata(8299.8801,0.0915,true,10180.8619,11.2955,true), -"Xe112" => AMEdata(8230.0646,0.0740,true,13578,116,false), [54,58] => AMEdata(8230.0646,0.0740,true,13578,116,false), -"Cs112" => AMEdata(8102,1,false,11586,231,false), [55,57] => AMEdata(8102,1,false,11586,231,false), -"Zr113" => AMEdata(8027,3,false,1991,761,false), [40,73] => AMEdata(8027,3,false,1991,761,false), -"Nb113" => AMEdata(8143,4,false,4211,500,false), [41,72] => AMEdata(8143,4,false,4211,500,false), -"Mo113" => AMEdata(8246,3,false,3242,361,false), [42,71] => AMEdata(8246,3,false,3242,361,false), -"Tc113" => AMEdata(8329.4652,0.0297,true,5623.9347,6.4543,true), [43,70] => AMEdata(8329.4652,0.0297,true,5623.9347,6.4543,true), -"Ru113" => AMEdata(8402.6857,0.3388,true,4308.2612,39.3223,true), [44,69] => AMEdata(8402.6857,0.3388,true,4308.2612,39.3223,true), -"Rh113" => AMEdata(8456.8165,0.0631,true,7107.2099,44.6458,true), [45,68] => AMEdata(8456.8165,0.0631,true,7107.2099,44.6458,true), -"Pd113" => AMEdata(8492.5795,0.0615,true,5340.7784,9.4757,true), [46,67] => AMEdata(8492.5795,0.0615,true,5340.7784,9.4757,true), -"Ag113" => AMEdata(8516.0660,0.1473,true,8514.4139,16.8181,true), [47,66] => AMEdata(8516.0660,0.1473,true,8514.4139,16.8181,true), -"Cd113" => AMEdata(8526.9874,0.0022,true,6539.7471,0.2166,true), [48,65] => AMEdata(8526.9874,0.0022,true,6539.7471,0.2166,true), -"In113" => AMEdata(8522.9297,0.0017,true,9448.3147,4.2500,true), [49,64] => AMEdata(8522.9297,0.0017,true,9448.3147,4.2500,true), -"Sn113" => AMEdata(8506.8117,0.0139,true,7744.3982,1.5617,true), [50,63] => AMEdata(8506.8117,0.0139,true,7744.3982,1.5617,true), -"Sb113" => AMEdata(8465.2762,0.1521,true,10889.3105,24.7685,true), [51,62] => AMEdata(8465.2762,0.1521,true,10889.3105,24.7685,true), -"Te113" => AMEdata(8404.6366,0.2473,true,8850.8374,29.1753,true), [52,61] => AMEdata(8404.6366,0.2473,true,8850.8374,29.1753,true), -"I113" => AMEdata(8333.7528,0.0709,true,12127.4960,13.0063,true), [53,60] => AMEdata(8333.7528,0.0709,true,12127.4960,13.0063,true), -"Xe113" => AMEdata(8247.9277,0.0605,true,10248.5967,10.7415,true), [54,59] => AMEdata(8247.9277,0.0605,true,10248.5967,10.7415,true), -"Cs113" => AMEdata(8148.6230,0.0759,true,13421,116,false), [55,58] => AMEdata(8148.6230,0.0759,true,13421,116,false), -"Ba113" => AMEdata(8035,3,false,NaN ,NaN ,true), [56,57] => AMEdata(8035,3,false,NaN ,NaN ,true), -"Nb114" => AMEdata(8097,4,false,2821,640,false), [41,73] => AMEdata(8097,4,false,2821,640,false), -"Mo114" => AMEdata(8219,3,false,5102,424,false), [42,72] => AMEdata(8219,3,false,5102,424,false), -"Tc114" => AMEdata(8290.2599,3.7995,true,3860.0633,433.1577,true), [43,71] => AMEdata(8290.2599,3.7995,true,3860.0633,433.1577,true), -"Ru114" => AMEdata(8385.3351,0.0312,true,6424.7149,38.4467,true), [44,70] => AMEdata(8385.3351,0.0312,true,6424.7149,38.4467,true), -"Rh114" => AMEdata(8426.6221,0.6277,true,5014.6495,71.9095,true), [45,69] => AMEdata(8426.6221,0.6277,true,5014.6495,71.9095,true), -"Pd114" => AMEdata(8488.0056,0.0610,true,7971.1649,9.7483,true), [46,68] => AMEdata(8488.0056,0.0610,true,7971.1649,9.7483,true), -"Ag114" => AMEdata(8493.7786,0.0400,true,5975.3039,17.2573,true), [47,67] => AMEdata(8493.7786,0.0400,true,5975.3039,17.2573,true), -"Cd114" => AMEdata(8531.5135,0.0024,true,9042.9656,0.1366,true), [48,66] => AMEdata(8531.5135,0.0024,true,9042.9656,0.1366,true), -"In114" => AMEdata(8511.9742,0.0027,true,7274.0018,0.2534,true), [49,65] => AMEdata(8511.9742,0.0027,true,7274.0018,0.2534,true), -"Sn114" => AMEdata(8522.5671,0.0004,true,10302.9240,1.5749,true), [50,64] => AMEdata(8522.5671,0.0004,true,10302.9240,1.5749,true), -"Sb114" => AMEdata(8462.5191,0.1734,true,8150.9688,26.2020,true), [51,63] => AMEdata(8462.5191,0.1734,true,8150.9688,26.2020,true), -"Te114" => AMEdata(8432.7885,0.2143,true,11613.9571,37.1167,true), [52,62] => AMEdata(8432.7885,0.2143,true,11613.9571,37.1167,true), -"I114" => AMEdata(8344.7790,0.1757,true,9590.7363,21.5699,true), [53,61] => AMEdata(8344.7790,0.1757,true,9590.7363,21.5699,true), -"Xe114" => AMEdata(8289.2054,0.0981,true,12953.5905,13.1044,true), [54,60] => AMEdata(8289.2054,0.0981,true,12953.5905,13.1044,true), -"Cs114" => AMEdata(8173.5711,0.7462,true,10992.7075,85.4990,true), [55,59] => AMEdata(8173.5711,0.7462,true,10992.7075,85.4990,true), -"Ba114" => AMEdata(8089.6865,0.9007,true,14267,317,false), [56,58] => AMEdata(8089.6865,0.9007,true,14267,317,false), -"Nb115" => AMEdata(8061,4,false,3991,707,false), [41,74] => AMEdata(8061,4,false,3991,707,false), -"Mo115" => AMEdata(8173,3,false,2941,500,false), [42,73] => AMEdata(8173,3,false,2941,500,false), -"Tc115" => AMEdata(8264,2,false,5268,475,false), [43,72] => AMEdata(8264,2,false,5268,475,false), -"Ru115" => AMEdata(8346.8140,0.2188,true,3955.4006,25.3854,true), [44,71] => AMEdata(8346.8140,0.2188,true,3955.4006,25.3854,true), -"Rh115" => AMEdata(8410.6538,0.0636,true,6590.2711,71.9282,true), [45,70] => AMEdata(8410.6538,0.0636,true,6590.2711,71.9282,true), -"Pd115" => AMEdata(8457.7342,0.1178,true,5006.7936,15.1774,true), [46,69] => AMEdata(8457.7342,0.1178,true,5006.7936,15.1774,true), -"Ag115" => AMEdata(8490.5553,0.1589,true,8123.0941,18.8293,true), [47,68] => AMEdata(8490.5553,0.1589,true,8123.0941,18.8293,true), -"Cd115" => AMEdata(8510.7252,0.0057,true,6140.8639,0.5899,true), [48,67] => AMEdata(8510.7252,0.0057,true,6140.8639,0.5899,true), -"In115" => AMEdata(8516.5472,0.0003,true,9037.8675,0.3010,true), [49,66] => AMEdata(8516.5472,0.0003,true,9037.8675,0.3010,true), -"Sn115" => AMEdata(8514.0702,0.0003,true,7545.4285,0.0250,true), [50,65] => AMEdata(8514.0702,0.0003,true,7545.4285,0.0250,true), -"Sb115" => AMEdata(8480.9156,0.1394,true,10578.1139,25.4511,true), [51,64] => AMEdata(8480.9156,0.1394,true,10578.1139,25.4511,true), -"Te115" => AMEdata(8431.1504,0.2430,true,8244.4090,37.1167,true), [52,63] => AMEdata(8431.1504,0.2430,true,8244.4090,37.1167,true), -"I115" => AMEdata(8374.5651,0.2511,true,11770.1880,35.1415,true), [53,62] => AMEdata(8374.5651,0.2511,true,11770.1880,35.1415,true), -"Xe115" => AMEdata(8300.9704,0.1053,true,9642.1765,16.4798,true), [54,61] => AMEdata(8300.9704,0.1053,true,9642.1765,16.4798,true), -"Cs115" => AMEdata(8216,1,false,13085,133,false), [55,60] => AMEdata(8216,1,false,13085,133,false), -"Ba115" => AMEdata(8116,2,false,11086,225,false), [56,59] => AMEdata(8116,2,false,11086,225,false), -"Nb116" => AMEdata(8012,3,false,2422,583,false), [41,75] => AMEdata(8012,3,false,2422,583,false), -"Mo116" => AMEdata(8143,4,false,4732,640,false), [42,74] => AMEdata(8143,4,false,4732,640,false), -"Tc116" => AMEdata(8223,3,false,3488,357,false), [43,73] => AMEdata(8223,3,false,3488,357,false), -"Ru116" => AMEdata(8326.8840,0.0321,true,6034.9397,25.4401,true), [44,72] => AMEdata(8326.8840,0.0321,true,6034.9397,25.4401,true), -"Rh116" => AMEdata(8377.6123,0.6365,true,4577.8322,74.1870,true), [45,71] => AMEdata(8377.6123,0.6365,true,4577.8322,74.1870,true), -"Pd116" => AMEdata(8449.2755,0.0615,true,7476.5223,15.2630,true), [46,70] => AMEdata(8449.2755,0.0615,true,7476.5223,15.2630,true), -"Ag116" => AMEdata(8465.9073,0.0281,true,5631.3954,18.5564,true), [47,69] => AMEdata(8465.9073,0.0281,true,5631.3954,18.5564,true), -"Cd116" => AMEdata(8512.3511,0.0014,true,8699.3272,0.6679,true), [48,68] => AMEdata(8512.3511,0.0014,true,8699.3272,0.6679,true), -"In116" => AMEdata(8501.6177,0.0019,true,6784.7200,0.2200,true), [49,67] => AMEdata(8501.6177,0.0019,true,6784.7200,0.2200,true), -"Sn116" => AMEdata(8523.1166,0.0009,true,9563.4512,0.0948,true), [50,66] => AMEdata(8523.1166,0.0009,true,9563.4512,0.0948,true), -"Sb116" => AMEdata(8475.8208,0.0444,true,7889.9257,16.8338,true), [51,65] => AMEdata(8475.8208,0.0444,true,7889.9257,16.8338,true), -"Te116" => AMEdata(8455.6435,0.2087,true,11272.3432,36.9707,true), [52,64] => AMEdata(8455.6435,0.2087,true,11272.3432,36.9707,true), -"I116" => AMEdata(8381.2858,0.6469,true,9154.1671,80.4017,true), [53,63] => AMEdata(8381.2858,0.6469,true,9154.1671,80.4017,true), -"Xe116" => AMEdata(8336.8365,0.1122,true,12461.4382,17.7788,true), [54,62] => AMEdata(8336.8365,0.1122,true,12461.4382,17.7788,true), -"Cs116" => AMEdata(8235,1,false,10414,143,false), [55,61] => AMEdata(8235,1,false,10414,143,false), -"Ba116" => AMEdata(8162,2,false,13531,283,false), [56,60] => AMEdata(8162,2,false,13531,283,false), -"La116" => AMEdata(8032,3,false,NaN ,NaN ,true), [57,59] => AMEdata(8032,3,false,NaN ,NaN ,true), -"Mo117" => AMEdata(8096,4,false,2550,707,false), [42,75] => AMEdata(8096,4,false,2550,707,false), -"Tc117" => AMEdata(8195,3,false,4997,499,false), [43,74] => AMEdata(8195,3,false,4997,499,false), -"Ru117" => AMEdata(8285.5625,3.7021,true,3492.2718,433.1608,true), [44,73] => AMEdata(8285.5625,3.7021,true,3492.2718,433.1608,true), -"Rh117" => AMEdata(8359.2766,0.0760,true,6232.3340,74.3589,true), [45,72] => AMEdata(8359.2766,0.0760,true,6232.3340,74.3589,true), -"Pd117" => AMEdata(8416.9243,0.0620,true,4664.1814,10.1002,true), [46,71] => AMEdata(8416.9243,0.0620,true,4664.1814,10.1002,true), -"Ag117" => AMEdata(8459.4515,0.1160,true,7710.5720,13.9583,true), [47,70] => AMEdata(8459.4515,0.1160,true,7710.5720,13.9583,true), -"Cd117" => AMEdata(8488.9740,0.0087,true,5777.2262,1.0000,true), [48,69] => AMEdata(8488.9740,0.0087,true,5777.2262,1.0000,true), -"In117" => AMEdata(8503.8653,0.0417,true,8764.5947,4.8856,true), [49,68] => AMEdata(8503.8653,0.0417,true,8764.5947,4.8856,true), -"Sn117" => AMEdata(8509.6120,0.0041,true,6943.0816,0.4743,true), [50,67] => AMEdata(8509.6120,0.0041,true,6943.0816,0.4743,true), -"Sb117" => AMEdata(8487.8981,0.0721,true,9888.8619,9.8861,true), [51,66] => AMEdata(8487.8981,0.0721,true,9888.8619,9.8861,true), -"Te117" => AMEdata(8450.9203,0.1150,true,7903.0258,27.6941,true), [52,65] => AMEdata(8450.9203,0.1150,true,7903.0258,27.6941,true), -"I117" => AMEdata(8404.4307,0.2184,true,11089.2325,79.2704,true), [53,64] => AMEdata(8404.4307,0.2184,true,11089.2325,79.2704,true), -"Xe117" => AMEdata(8344.2976,0.0887,true,9209.7876,16.6481,true), [54,63] => AMEdata(8344.2976,0.0887,true,9209.7876,16.6481,true), -"Cs117" => AMEdata(8271.8652,0.5334,true,12522,118,false), [55,62] => AMEdata(8271.8652,0.5334,true,12522,118,false), -"Ba117" => AMEdata(8187.9546,2.1396,true,11150,321,false), [56,61] => AMEdata(8187.9546,2.1396,true,11150,321,false), -"La117" => AMEdata(8086,2,false,14292,379,false), [57,60] => AMEdata(8086,2,false,14292,379,false), -"Mo118" => AMEdata(8067,4,false,4752,707,false), [42,76] => AMEdata(8067,4,false,4752,707,false), -"Tc118" => AMEdata(8153,3,false,3222,565,false), [43,75] => AMEdata(8153,3,false,3222,565,false), -"Ru118" => AMEdata(8263,2,false,5581,477,false), [44,74] => AMEdata(8263,2,false,5581,477,false), -"Rh118" => AMEdata(8322.8539,0.2054,true,4061.3992,25.7849,true), [45,73] => AMEdata(8322.8539,0.2054,true,4061.3992,25.7849,true), -"Pd118" => AMEdata(8405.2197,0.0211,true,7035.7862,7.6073,true), [46,72] => AMEdata(8405.2197,0.0211,true,7035.7862,7.6073,true), -"Ag118" => AMEdata(8433.8900,0.0213,true,5443.2022,13.8032,true), [47,71] => AMEdata(8433.8900,0.0213,true,5443.2022,13.8032,true), -"Cd118" => AMEdata(8487.8350,0.1695,true,8354.5701,20.0250,true), [48,70] => AMEdata(8487.8350,0.1695,true,8354.5701,20.0250,true), -"In118" => AMEdata(8485.6670,0.0657,true,6356.4596,6.0247,true), [49,69] => AMEdata(8485.6670,0.0657,true,6356.4596,6.0247,true), -"Sn118" => AMEdata(8516.5341,0.0042,true,9326.4187,0.1299,true), [50,68] => AMEdata(8516.5341,0.0042,true,9326.4187,0.1299,true), -"Sb118" => AMEdata(8478.9156,0.0256,true,7427.9581,8.9543,true), [51,67] => AMEdata(8478.9156,0.0256,true,7427.9581,8.9543,true), -"Te118" => AMEdata(8469.6970,0.1551,true,10666.5756,22.7190,true), [52,66] => AMEdata(8469.6970,0.1551,true,10666.5756,22.7190,true), -"I118" => AMEdata(8406.1203,0.1675,true,8603.8063,32.3056,true), [53,65] => AMEdata(8406.1203,0.1675,true,8603.8063,32.3056,true), -"Xe118" => AMEdata(8374.9819,0.0880,true,11965.0383,14.6773,true), [54,64] => AMEdata(8374.9819,0.0880,true,11965.0383,14.6773,true), -"Cs118" => AMEdata(8286.4053,0.1081,true,9987.5940,63.6998,true), [55,63] => AMEdata(8286.4053,0.1081,true,9987.5940,63.6998,true), -"Ba118" => AMEdata(8227,2,false,12813,321,false), [56,62] => AMEdata(8227,2,false,12813,321,false), -"La118" => AMEdata(8114,3,false,11420,361,false), [57,61] => AMEdata(8114,3,false,11420,361,false), -"Mo119" => AMEdata(8019,3,false,2281,583,false), [42,77] => AMEdata(8019,3,false,2281,583,false), -"Tc119" => AMEdata(8126,4,false,4951,640,false), [43,76] => AMEdata(8126,4,false,4951,640,false), -"Ru119" => AMEdata(8220,3,false,3151,361,false), [44,75] => AMEdata(8220,3,false,3151,361,false), -"Rh119" => AMEdata(8303.3953,0.0783,true,6007.2806,25.9642,true), [45,74] => AMEdata(8303.3953,0.0783,true,6007.2806,25.9642,true), -"Pd119" => AMEdata(8368.9594,0.0693,true,4090.2374,8.5558,true), [46,73] => AMEdata(8368.9594,0.0693,true,4090.2374,8.5558,true), -"Ag119" => AMEdata(8423.2126,0.1236,true,7163.2746,14.9161,true), [47,72] => AMEdata(8423.2126,0.1236,true,7163.2746,14.9161,true), -"Cd119" => AMEdata(8461.4381,0.3168,true,5346.6077,42.6728,true), [48,71] => AMEdata(8461.4381,0.3168,true,5346.6077,42.6728,true), -"In119" => AMEdata(8486.1387,0.0614,true,8541.7997,8.3842,true), [49,70] => AMEdata(8486.1387,0.0614,true,8541.7997,8.3842,true), -"Sn119" => AMEdata(8499.4494,0.0061,true,6483.4596,0.5455,true), [50,69] => AMEdata(8499.4494,0.0061,true,6483.4596,0.5455,true), -"Sb119" => AMEdata(8487.9218,0.0588,true,9550.6538,7.5939,true), [51,68] => AMEdata(8487.9218,0.0588,true,9550.6538,7.5939,true), -"Te119" => AMEdata(8462.0785,0.0612,true,7563.0996,19.6990,true), [52,67] => AMEdata(8462.0785,0.0612,true,7563.0996,19.6990,true), -"I119" => AMEdata(8426.8924,0.1824,true,10877.9931,29.3534,true), [53,66] => AMEdata(8426.8924,0.1824,true,10877.9931,29.3534,true), -"Xe119" => AMEdata(8378.4420,0.0872,true,8786.7391,14.6773,true), [54,65] => AMEdata(8378.4420,0.0872,true,8786.7391,14.6773,true), -"Cs119" => AMEdata(8317.3347,0.1171,true,11967.0027,18.8933,true), [55,64] => AMEdata(8317.3347,0.1171,true,11967.0027,18.8933,true), -"Ba119" => AMEdata(8245.9287,1.6829,true,10462,283,false), [56,63] => AMEdata(8245.9287,1.6829,true,10462,283,false), -"La119" => AMEdata(8159,3,false,13471,424,false), [57,62] => AMEdata(8159,3,false,13471,424,false), -"Ce119" => AMEdata(8058,4,false,NaN ,NaN ,true), [58,61] => AMEdata(8058,4,false,NaN ,NaN ,true), -"Tc120" => AMEdata(8083,4,false,2902,707,false), [43,77] => AMEdata(8083,4,false,2902,707,false), -"Ru120" => AMEdata(8199,3,false,5712,500,false), [44,76] => AMEdata(8199,3,false,5712,500,false), -"Rh120" => AMEdata(8266,2,false,3868,200,false), [45,75] => AMEdata(8266,2,false,3868,200,false), -"Pd120" => AMEdata(8357.0817,0.0191,true,6943.6452,8.4913,true), [46,74] => AMEdata(8357.0817,0.0191,true,6943.6452,8.4913,true), -"Ag120" => AMEdata(8395.3281,0.0373,true,5077.0712,15.3674,true), [47,73] => AMEdata(8395.3281,0.0373,true,5077.0712,15.3674,true), -"Cd120" => AMEdata(8458.0240,0.0311,true,8051.7448,37.8791,true), [48,72] => AMEdata(8458.0240,0.0311,true,8051.7448,37.8791,true), -"In120" => AMEdata(8466.2575,0.3334,true,6100.4005,40.6522,true), [49,71] => AMEdata(8466.2575,0.3334,true,6100.4005,40.6522,true), -"Sn120" => AMEdata(8504.4880,0.0077,true,9104.0742,1.1098,true), [50,70] => AMEdata(8504.4880,0.0077,true,9104.0742,1.1098,true), -"Sb120" => AMEdata(8475.6300,0.0600,true,7012.9118,10.0360,true), [51,69] => AMEdata(8475.6300,0.0600,true,7012.9118,10.0360,true), -"Te120" => AMEdata(8476.9857,0.0146,true,10250.9389,7.4836,true), [52,68] => AMEdata(8476.9857,0.0146,true,10250.9389,7.4836,true), -"I120" => AMEdata(8423.6745,0.1258,true,8040.7469,26.4430,true), [53,67] => AMEdata(8423.6745,0.1258,true,8040.7469,26.4430,true), -"Xe120" => AMEdata(8404.0322,0.0985,true,11449.2642,15.7278,true), [54,66] => AMEdata(8404.0322,0.0985,true,11449.2642,15.7278,true), -"Cs120" => AMEdata(8328.4811,0.0831,true,9654.9054,17.1380,true), [55,65] => AMEdata(8328.4811,0.0831,true,9654.9054,17.1380,true), -"Ba120" => AMEdata(8280.2949,2.5014,true,12369.8705,360.8422,true), [56,64] => AMEdata(8280.2949,2.5014,true,12369.8705,360.8422,true), -"La120" => AMEdata(8179,2,false,10622,424,false), [57,63] => AMEdata(8179,2,false,10622,424,false), -"Ce120" => AMEdata(8108,4,false,13981,707,false), [58,62] => AMEdata(8108,4,false,13981,707,false), -"Tc121" => AMEdata(8054,4,false,4612,707,false), [43,78] => AMEdata(8054,4,false,4612,707,false), -"Ru121" => AMEdata(8156,3,false,2971,565,false), [44,77] => AMEdata(8156,3,false,2971,565,false), -"Rh121" => AMEdata(8245.2397,5.1194,true,5702,651,false), [45,76] => AMEdata(8245.2397,5.1194,true,5702,651,false), -"Pd121" => AMEdata(8320.8584,0.0277,true,3974.0512,4.0640,true), [46,75] => AMEdata(8320.8584,0.0277,true,3974.0512,4.0640,true), -"Ag121" => AMEdata(8382.3306,0.1001,true,6822.6371,12.9085,true), [47,74] => AMEdata(8382.3306,0.1001,true,6822.6371,12.9085,true), -"Cd121" => AMEdata(8430.9972,0.0161,true,5187.7893,4.2018,true), [48,73] => AMEdata(8430.9972,0.0161,true,5187.7893,4.2018,true), -"In121" => AMEdata(8463.8767,0.2266,true,8178.1703,48.4904,true), [49,72] => AMEdata(8463.8767,0.2266,true,8178.1703,48.4904,true), -"Sn121" => AMEdata(8485.1964,0.0081,true,6170.2034,0.3394,true), [50,71] => AMEdata(8485.1964,0.0081,true,6170.2034,0.3394,true), -"Sb121" => AMEdata(8482.0574,0.0207,true,9253.3416,7.5665,true), [51,70] => AMEdata(8482.0574,0.0207,true,9253.3416,7.5665,true), -"Te121" => AMEdata(8466.8641,0.2135,true,7252.2683,25.8117,true), [52,69] => AMEdata(8466.8641,0.2135,true,7252.2683,25.8117,true), -"I121" => AMEdata(8441.4111,0.0390,true,10569.8068,15.6285,true), [53,68] => AMEdata(8441.4111,0.0390,true,10569.8068,15.6285,true), -"Xe121" => AMEdata(8403.8326,0.0847,true,8379.8803,15.6386,true), [54,67] => AMEdata(8403.8326,0.0847,true,8379.8803,15.6386,true), -"Cs121" => AMEdata(8352.9152,0.1181,true,11285.0112,17.4240,true), [55,66] => AMEdata(8352.9152,0.1181,true,11285.0112,17.4240,true), -"Ba121" => AMEdata(8293.9083,1.1727,true,9927.5164,332.0156,true), [56,65] => AMEdata(8293.9083,1.1727,true,9927.5164,332.0156,true), -"La121" => AMEdata(8217,2,false,12692,424,false), [57,64] => AMEdata(8217,2,false,12692,424,false), -"Ce121" => AMEdata(8132,3,false,11032,641,false), [58,63] => AMEdata(8132,3,false,11032,641,false), -"Pr121" => AMEdata(8033,4,false,NaN ,NaN ,true), [59,62] => AMEdata(8033,4,false,NaN ,NaN ,true), -"Tc122" => AMEdata(8011,2,false,2836,583,false), [43,79] => AMEdata(8011,2,false,2836,583,false), -"Ru122" => AMEdata(8132,4,false,5231,640,false), [44,78] => AMEdata(8132,4,false,5231,640,false), -"Rh122" => AMEdata(8208,2,false,3701,688,false), [45,77] => AMEdata(8208,2,false,3701,688,false), -"Pd122" => AMEdata(8305.9755,0.1603,true,6505.1495,19.8467,true), [46,76] => AMEdata(8305.9755,0.1603,true,6505.1495,19.8467,true), -"Ag122" => AMEdata(8352.7591,0.3130,true,4774.6053,40.0651,true), [47,75] => AMEdata(8352.7591,0.3130,true,4774.6053,40.0651,true), -"Cd122" => AMEdata(8424.2667,0.0188,true,7609.8657,3.0095,true), [48,74] => AMEdata(8424.2667,0.0188,true,7609.8657,3.0095,true), -"In122" => AMEdata(8442.1079,0.4103,true,5808.0859,56.9720,true), [49,73] => AMEdata(8442.1079,0.4103,true,5808.0859,56.9720,true), -"Sn122" => AMEdata(8487.8968,0.0201,true,8814.6449,2.3436,true), [50,72] => AMEdata(8487.8968,0.0201,true,8814.6449,2.3436,true), -"Sb122" => AMEdata(8468.3222,0.0205,true,6806.3659,0.1342,true), [51,71] => AMEdata(8468.3222,0.0205,true,6806.3659,0.1342,true), -"Te122" => AMEdata(8478.1315,0.0111,true,9841.4893,25.8004,true), [52,70] => AMEdata(8478.1315,0.0111,true,9841.4893,25.8004,true), -"I122" => AMEdata(8437.0139,0.0425,true,7904.9508,6.7426,true), [53,69] => AMEdata(8437.0139,0.0425,true,7904.9508,6.7426,true), -"Xe122" => AMEdata(8424.6644,0.0911,true,10945.3096,15.1119,true), [54,68] => AMEdata(8424.6644,0.0911,true,10945.3096,15.1119,true), -"Cs122" => AMEdata(8359.1515,0.2761,true,9113.7450,36.5925,true), [55,67] => AMEdata(8359.1515,0.2761,true,9113.7450,36.5925,true), -"Ba122" => AMEdata(8323.7567,0.2291,true,11935.4228,144.6233,true), [56,66] => AMEdata(8323.7567,0.2291,true,11935.4228,144.6233,true), -"La122" => AMEdata(8235,2,false,10424,423,false), [57,65] => AMEdata(8235,2,false,10424,423,false), -"Ce122" => AMEdata(8174,3,false,13255,566,false), [58,64] => AMEdata(8174,3,false,13255,566,false), -"Pr122" => AMEdata(8060,4,false,11300,707,false), [59,63] => AMEdata(8060,4,false,11300,707,false), -"Ru123" => AMEdata(8089,4,false,2841,707,false), [44,79] => AMEdata(8089,4,false,2841,707,false), -"Rh123" => AMEdata(8185,3,false,5382,500,false), [45,78] => AMEdata(8185,3,false,5382,500,false), -"Pd123" => AMEdata(8270.0318,6.4182,true,3884.8976,789.6836,true), [46,77] => AMEdata(8270.0318,6.4182,true,3884.8976,789.6836,true), -"Ag123" => AMEdata(8337.9707,0.2651,true,6533.7807,50.2144,true), [47,76] => AMEdata(8337.9707,0.2651,true,6533.7807,50.2144,true), -"Cd123" => AMEdata(8395.3955,0.0219,true,4873.1171,3.5430,true), [48,75] => AMEdata(8395.3955,0.0219,true,4873.1171,3.5430,true), -"In123" => AMEdata(8437.9362,0.1612,true,7928.9909,53.7971,true), [49,74] => AMEdata(8437.9362,0.1612,true,7928.9909,53.7971,true), -"Sn123" => AMEdata(8467.2313,0.0202,true,5946.0478,1.1550,true), [50,73] => AMEdata(8467.2313,0.0202,true,5946.0478,1.1550,true), -"Sb123" => AMEdata(8472.3196,0.0110,true,8960.0040,2.1275,true), [51,72] => AMEdata(8472.3196,0.0110,true,8960.0040,2.1275,true), -"Te123" => AMEdata(8465.5370,0.0110,true,6929.0139,0.0795,true), [52,71] => AMEdata(8465.5370,0.0110,true,6929.0139,0.0795,true), -"I123" => AMEdata(8449.1896,0.0300,true,9934.6241,6.0713,true), [53,70] => AMEdata(8449.1896,0.0300,true,9934.6241,6.0713,true), -"Xe123" => AMEdata(8420.9239,0.0775,true,7964.5877,14.6407,true), [54,69] => AMEdata(8420.9239,0.0775,true,7964.5877,14.6407,true), -"Cs123" => AMEdata(8380.3796,0.0985,true,10970.2060,35.7973,true), [55,68] => AMEdata(8380.3796,0.0985,true,10970.2060,35.7973,true), -"Ba123" => AMEdata(8330.2086,0.0985,true,9117.3296,30.4557,true), [56,67] => AMEdata(8330.2086,0.0985,true,9117.3296,30.4557,true), -"La123" => AMEdata(8267,2,false,12179,357,false), [57,66] => AMEdata(8267,2,false,12179,357,false), -"Ce123" => AMEdata(8193,2,false,10484,499,false), [58,65] => AMEdata(8193,2,false,10484,499,false), -"Pr123" => AMEdata(8104,3,false,13521,640,false), [59,64] => AMEdata(8104,3,false,13521,640,false), -"Ru124" => AMEdata(8065,5,false,5111,781,false), [44,80] => AMEdata(8065,5,false,5111,781,false), -"Rh124" => AMEdata(8148,3,false,3591,565,false), [45,79] => AMEdata(8148,3,false,3591,565,false), -"Pd124" => AMEdata(8252,2,false,6042,845,false), [46,78] => AMEdata(8252,2,false,6042,845,false), -"Ag124" => AMEdata(8308.8958,2.0283,true,4732.6880,253.6077,true), [47,77] => AMEdata(8308.8958,2.0283,true,4732.6880,253.6077,true), -"Cd124" => AMEdata(8387.0179,0.0210,true,7356.5712,3.7514,true), [48,76] => AMEdata(8387.0179,0.0210,true,7356.5712,3.7514,true), -"In124" => AMEdata(8414.3243,0.2465,true,5510.0628,36.4222,true), [49,75] => AMEdata(8414.3243,0.2465,true,5510.0628,36.4222,true), -"Sn124" => AMEdata(8467.3997,0.0106,true,8488.1109,2.3979,true), [50,74] => AMEdata(8467.3997,0.0106,true,8488.1109,2.3979,true), -"Sb124" => AMEdata(8456.1517,0.0110,true,6467.4963,0.0631,true), [51,73] => AMEdata(8456.1517,0.0110,true,6467.4963,0.0631,true), -"Te124" => AMEdata(8473.2705,0.0109,true,9424.4821,0.0949,true), [52,72] => AMEdata(8473.2705,0.0109,true,9424.4821,0.0949,true), -"I124" => AMEdata(8441.4807,0.0185,true,7493.2849,3.9157,true), [53,71] => AMEdata(8441.4807,0.0185,true,7493.2849,3.9157,true), -"Xe124" => AMEdata(8437.6138,0.0110,true,10490.4652,9.5573,true), [54,70] => AMEdata(8437.6138,0.0110,true,10490.4652,9.5573,true), -"Cs124" => AMEdata(8383.5114,0.0738,true,8768.7219,15.1782,true), [55,69] => AMEdata(8383.5114,0.0738,true,8768.7219,15.1782,true), -"Ba124" => AMEdata(8355.8209,0.1008,true,11506.1405,17.4017,true), [56,68] => AMEdata(8355.8209,0.1008,true,11506.1405,17.4017,true), -"La124" => AMEdata(8278.2926,0.4570,true,9679,204,false), [57,67] => AMEdata(8278.2926,0.4570,true,9679,204,false), -"Ce124" => AMEdata(8229,2,false,12701,422,false), [58,66] => AMEdata(8229,2,false,12701,422,false), -"Pr124" => AMEdata(8128,3,false,10992,566,false), [59,65] => AMEdata(8128,3,false,10992,566,false), -"Nd124" => AMEdata(8054,4,false,NaN ,NaN ,true), [60,64] => AMEdata(8054,4,false,NaN ,NaN ,true), -"Ru125" => AMEdata(8023,2,false,2851,671,false), [44,81] => AMEdata(8023,2,false,2851,671,false), -"Rh125" => AMEdata(8124,4,false,5191,640,false), [45,80] => AMEdata(8124,4,false,5191,640,false), -"Pd125" => AMEdata(8215,3,false,3631,500,false), [46,79] => AMEdata(8215,3,false,3631,500,false), -"Ag125" => AMEdata(8293.3151,3.4652,true,6361.3064,500.8676,true), [47,78] => AMEdata(8293.3151,3.4652,true,6361.3064,500.8676,true), -"Cd125" => AMEdata(8357.6815,0.0231,true,4719.9718,3.8915,true), [48,77] => AMEdata(8357.6815,0.0231,true,4719.9718,3.8915,true), -"In125" => AMEdata(8407.9365,0.0142,true,7615.8474,30.6118,true), [49,76] => AMEdata(8407.9365,0.0142,true,7615.8474,30.6118,true), -"Sn125" => AMEdata(8445.5285,0.0106,true,5733.5000,0.2000,true), [50,75] => AMEdata(8445.5285,0.0106,true,5733.5000,0.2000,true), -"Sb125" => AMEdata(8458.1612,0.0201,true,8707.3432,2.1256,true), [51,74] => AMEdata(8458.1612,0.0201,true,8707.3432,2.1256,true), -"Te125" => AMEdata(8458.0361,0.0108,true,6568.9703,0.0300,true), [52,73] => AMEdata(8458.0361,0.0108,true,6568.9703,0.0300,true), -"I125" => AMEdata(8450.2911,0.0108,true,9542.7872,1.8605,true), [53,72] => AMEdata(8450.2911,0.0108,true,9542.7872,1.8605,true), -"Xe125" => AMEdata(8430.9390,0.0113,true,7603.2739,0.3999,true), [54,71] => AMEdata(8430.9390,0.0113,true,7603.2739,0.3999,true), -"Cs125" => AMEdata(8399.8033,0.0619,true,10419.9999,11.9826,true), [55,70] => AMEdata(8399.8033,0.0619,true,10419.9999,11.9826,true), -"Ba125" => AMEdata(8358.1784,0.0879,true,8650.5084,16.6437,true), [56,69] => AMEdata(8358.1784,0.0879,true,8650.5084,16.6437,true), -"La125" => AMEdata(8304.6438,0.2080,true,11572.1933,62.3474,true), [57,68] => AMEdata(8304.6438,0.2080,true,11572.1933,62.3474,true), -"Ce125" => AMEdata(8242,2,false,9813,357,false), [58,67] => AMEdata(8242,2,false,9813,357,false), -"Pr125" => AMEdata(8167,2,false,12991,500,false), [59,66] => AMEdata(8167,2,false,12991,500,false), -"Nd125" => AMEdata(8080,3,false,11311,640,false), [60,65] => AMEdata(8080,3,false,11311,640,false), -"Rh126" => AMEdata(8087,4,false,3442,707,false), [45,81] => AMEdata(8087,4,false,3442,707,false), -"Pd126" => AMEdata(8197,3,false,5902,565,false), [46,80] => AMEdata(8197,3,false,5902,565,false), -"Ag126" => AMEdata(8261,2,false,4272,477,false), [47,79] => AMEdata(8261,2,false,4272,477,false), -"Cd126" => AMEdata(8346.7393,0.0183,true,6978.9550,3.6940,true), [48,78] => AMEdata(8346.7393,0.0183,true,6978.9550,3.6940,true), -"In126" => AMEdata(8384.6067,0.0333,true,5468.3873,4.5500,true), [49,77] => AMEdata(8384.6067,0.0333,true,5468.3873,4.5500,true), -"Sn126" => AMEdata(8443.5227,0.0848,true,8192.7963,10.6085,true), [50,76] => AMEdata(8443.5227,0.0848,true,8192.7963,10.6085,true), -"Sb126" => AMEdata(8440.3136,0.2528,true,6209.3597,31.8928,true), [51,75] => AMEdata(8440.3136,0.2528,true,6209.3597,31.8928,true), -"Te126" => AMEdata(8463.2397,0.0107,true,9113.6918,0.0800,true), [52,74] => AMEdata(8463.2397,0.0107,true,9113.6918,0.0800,true), -"I126" => AMEdata(8439.9379,0.0300,true,7145.7906,3.6726,true), [53,73] => AMEdata(8439.9379,0.0300,true,7145.7906,3.6726,true), -"Xe126" => AMEdata(8443.5375,0.0003,true,10018.3442,1.4148,true), [54,72] => AMEdata(8443.5375,0.0003,true,10018.3442,1.4148,true), -"Cs126" => AMEdata(8399.2673,0.0822,true,8332.2587,12.9285,true), [55,71] => AMEdata(8399.2673,0.0822,true,8332.2587,12.9285,true), -"Ba126" => AMEdata(8379.7187,0.0992,true,11072.2554,16.6437,true), [56,70] => AMEdata(8379.7187,0.0992,true,11072.2554,16.6437,true), -"La126" => AMEdata(8312.4268,0.7183,true,9285.3014,94.1673,true), [57,69] => AMEdata(8312.4268,0.7183,true,9285.3014,94.1673,true), -"Ce126" => AMEdata(8273.2581,0.2218,true,12234,198,false), [58,68] => AMEdata(8273.2581,0.2218,true,12234,198,false), -"Pr126" => AMEdata(8184,2,false,10325,358,false), [59,67] => AMEdata(8184,2,false,10325,358,false), -"Nd126" => AMEdata(8122,2,false,13382,500,false), [60,66] => AMEdata(8122,2,false,13382,500,false), -"Pm126" => AMEdata(8008,4,false,NaN ,NaN ,true), [61,65] => AMEdata(8008,4,false,NaN ,NaN ,true), -"Rh127" => AMEdata(8060,5,false,4602,781,false), [45,82] => AMEdata(8060,5,false,4602,781,false), -"Pd127" => AMEdata(8160,4,false,3501,640,false), [46,81] => AMEdata(8160,4,false,3501,640,false), -"Ag127" => AMEdata(8244,2,false,6001,283,false), [47,80] => AMEdata(8244,2,false,6001,283,false), -"Cd127" => AMEdata(8316.8971,0.0488,true,4556.7901,6.6146,true), [48,79] => AMEdata(8316.8971,0.0488,true,4556.7901,6.6146,true), -"In127" => AMEdata(8374.8212,0.0788,true,7141.8378,10.8443,true), [49,78] => AMEdata(8374.8212,0.0788,true,7141.8378,10.8443,true), -"Sn127" => AMEdata(8420.5482,0.0726,true,5525.7604,14.1016,true), [50,77] => AMEdata(8420.5482,0.0726,true,5525.7604,14.1016,true), -"Sb127" => AMEdata(8439.8110,0.0400,true,8376.4764,32.1992,true), [51,76] => AMEdata(8439.8110,0.0400,true,8376.4764,32.1992,true), -"Te127" => AMEdata(8446.1090,0.0108,true,6287.6472,0.1788,true), [52,75] => AMEdata(8446.1090,0.0108,true,6287.6472,0.1788,true), -"I127" => AMEdata(8445.4820,0.0285,true,9144.0384,2.7399,true), [53,74] => AMEdata(8445.4820,0.0285,true,9144.0384,2.7399,true), -"Xe127" => AMEdata(8434.1066,0.0322,true,7245.8143,4.0881,true), [54,73] => AMEdata(8434.1066,0.0322,true,7245.8143,4.0881,true), -"Cs127" => AMEdata(8411.5617,0.0439,true,9960.6620,11.7648,true), [55,72] => AMEdata(8411.5617,0.0439,true,9960.6620,11.7648,true), -"Ba127" => AMEdata(8378.4560,0.0894,true,8219.3598,16.8867,true), [56,71] => AMEdata(8378.4560,0.0894,true,8219.3598,16.8867,true), -"La127" => AMEdata(8333.5412,0.2047,true,10993.9588,94.1681,true), [57,70] => AMEdata(8333.5412,0.2047,true,10993.9588,94.1681,true), -"Ce127" => AMEdata(8280.7922,0.2274,true,9230.0967,40.1840,true), [58,69] => AMEdata(8280.7922,0.2274,true,9230.0967,40.1840,true), -"Pr127" => AMEdata(8216,2,false,12291,277,false), [59,68] => AMEdata(8216,2,false,12291,277,false), -"Nd127" => AMEdata(8142,2,false,10601,424,false), [60,67] => AMEdata(8142,2,false,10601,424,false), -"Pm127" => AMEdata(8052,3,false,13631,640,false), [61,66] => AMEdata(8052,3,false,13631,640,false), -"Rh128" => AMEdata(8010,2,false,1681,671,false), [45,83] => AMEdata(8010,2,false,1681,671,false), -"Pd128" => AMEdata(8137,4,false,5241,707,false), [46,82] => AMEdata(8137,4,false,5241,707,false), -"Ag128" => AMEdata(8211,2,false,4132,361,false), [47,81] => AMEdata(8211,2,false,4132,361,false), -"Cd128" => AMEdata(8303.2367,0.0503,true,6568.3641,8.9340,true), [48,80] => AMEdata(8303.2367,0.0503,true,6568.3641,8.9340,true), -"In128" => AMEdata(8351.4361,0.0103,true,5381.5379,10.0883,true), [49,79] => AMEdata(8351.4361,0.0103,true,5381.5379,10.0883,true), -"Sn128" => AMEdata(8416.9749,0.1381,true,7963.1700,19.9438,true), [50,78] => AMEdata(8416.9749,0.1381,true,7963.1700,19.9438,true), -"Sb128" => AMEdata(8420.7724,0.1468,true,6002.8758,19.4616,true), [51,77] => AMEdata(8420.7724,0.1468,true,6002.8758,19.4616,true), -"Te128" => AMEdata(8448.7536,0.0055,true,8784.6148,1.5027,true), [52,76] => AMEdata(8448.7536,0.0055,true,8784.6148,1.5027,true), -"I128" => AMEdata(8432.8309,0.0283,true,6826.1315,0.0471,true), [53,75] => AMEdata(8432.8309,0.0283,true,6826.1315,0.0471,true), -"Xe128" => AMEdata(8443.3008,0.0003,true,9610.9692,4.0881,true), [54,74] => AMEdata(8443.3008,0.0003,true,9610.9692,4.0881,true), -"Cs128" => AMEdata(8406.4953,0.0420,true,7763.0638,7.7468,true), [55,73] => AMEdata(8406.4953,0.0420,true,7763.0638,7.7468,true), -"Ba128" => AMEdata(8395.9878,0.0126,true,10622.5186,11.4705,true), [56,72] => AMEdata(8395.9878,0.0126,true,10622.5186,11.4705,true), -"La128" => AMEdata(8337.1904,0.4254,true,8800.6405,60.3371,true), [57,71] => AMEdata(8337.1904,0.4254,true,8800.6405,60.3371,true), -"Ce128" => AMEdata(8306.9259,0.2183,true,11625.8996,40.1840,true), [58,70] => AMEdata(8306.9259,0.2183,true,11625.8996,40.1840,true), -"Pr128" => AMEdata(8228.9141,0.2329,true,9859,198,false), [59,69] => AMEdata(8228.9141,0.2329,true,9859,198,false), -"Nd128" => AMEdata(8177,2,false,12692,361,false), [60,68] => AMEdata(8177,2,false,12692,361,false), -"Pm128" => AMEdata(8075,2,false,10981,500,false), [61,67] => AMEdata(8075,2,false,10981,500,false), -"Sm128" => AMEdata(7998,4,false,NaN ,NaN ,true), [62,66] => AMEdata(7998,4,false,NaN ,NaN ,true), -"Pd129" => AMEdata(8086,5,false,1561,781,false), [46,83] => AMEdata(8086,5,false,1561,781,false), -"Ag129" => AMEdata(8188,3,false,5231,500,false), [47,82] => AMEdata(8188,3,false,5231,500,false), -"Cd129" => AMEdata(8269.5311,0.0412,true,3955.2147,8.3404,true), [48,81] => AMEdata(8269.5311,0.0412,true,3955.2147,8.3404,true), -"In129" => AMEdata(8338.7590,0.0153,true,6716.0902,2.3737,true), [49,80] => AMEdata(8338.7590,0.0153,true,6716.0902,2.3737,true), -"Sn129" => AMEdata(8392.8161,0.1339,true,5300.4851,24.7164,true), [50,79] => AMEdata(8392.8161,0.1339,true,5300.4851,24.7164,true), -"Sb129" => AMEdata(8418.0598,0.1645,true,8070.8506,28.3360,true), [51,78] => AMEdata(8418.0598,0.1645,true,8070.8506,28.3360,true), -"Te129" => AMEdata(8430.4098,0.0055,true,6082.4087,0.0813,true), [52,77] => AMEdata(8430.4098,0.0055,true,6082.4087,0.0813,true), -"I129" => AMEdata(8435.9908,0.0244,true,8840.4640,4.7977,true), [53,76] => AMEdata(8435.9908,0.0244,true,8840.4640,4.7977,true), -"Xe129" => AMEdata(8431.3904,0.0003,true,6906.8535,0.0015,true), [54,75] => AMEdata(8431.3904,0.0003,true,6906.8535,0.0015,true), -"Cs129" => AMEdata(8416.0465,0.0353,true,9638.5955,7.0452,true), [55,74] => AMEdata(8416.0465,0.0353,true,9638.5955,7.0452,true), -"Ba129" => AMEdata(8391.0811,0.0814,true,7763.0282,10.6189,true), [56,73] => AMEdata(8391.0811,0.0814,true,7763.0282,10.6189,true), -"La129" => AMEdata(8356.0449,0.1655,true,10769.4202,58.4816,true), [57,72] => AMEdata(8356.0449,0.1655,true,10769.4202,58.4816,true), -"Ce129" => AMEdata(8310.9411,0.2166,true,8824.8968,39.5199,true), [58,71] => AMEdata(8310.9411,0.2166,true,8824.8968,39.5199,true), -"Pr129" => AMEdata(8254.3808,0.2311,true,11514.1203,42.1546,true), [59,70] => AMEdata(8254.3808,0.2311,true,11514.1203,42.1546,true), -"Nd129" => AMEdata(8191,2,false,9916,284,false), [60,69] => AMEdata(8191,2,false,9916,284,false), -"Pm129" => AMEdata(8114,2,false,13032,424,false), [61,68] => AMEdata(8114,2,false,13032,424,false), -"Sm129" => AMEdata(8023,4,false,11251,707,false), [62,67] => AMEdata(8023,4,false,11251,707,false), -"Pd130" => AMEdata(8046,2,false,2921,671,false), [46,84] => AMEdata(8046,2,false,2921,671,false), -"Ag130" => AMEdata(8142,3,false,2099,583,false), [47,83] => AMEdata(8142,3,false,2099,583,false), -"Cd130" => AMEdata(8252.5868,0.1720,true,6066.7739,22.9777,true), [48,82] => AMEdata(8252.5868,0.1720,true,6066.7739,22.9777,true), -"In130" => AMEdata(8314.1760,0.0138,true,5142.9590,2.6625,true), [49,81] => AMEdata(8314.1760,0.0138,true,5142.9590,2.6625,true), -"Sn130" => AMEdata(8386.8170,0.0144,true,7612.9379,17.3712,true), [50,80] => AMEdata(8386.8170,0.0144,true,7612.9379,17.3712,true), -"Sb130" => AMEdata(8397.3641,0.1093,true,5727.6207,25.5440,true), [51,79] => AMEdata(8397.3641,0.1093,true,5727.6207,25.5440,true), -"Te130" => AMEdata(8430.3251,0.0003,true,8419.3935,0.7109,true), [52,78] => AMEdata(8430.3251,0.0003,true,8419.3935,0.7109,true), -"I130" => AMEdata(8421.1011,0.0243,true,6500.3300,0.0400,true), [53,77] => AMEdata(8421.1011,0.0243,true,6500.3300,0.0400,true), -"Xe130" => AMEdata(8437.7314,0.0003,true,9255.7227,0.0080,true), [54,76] => AMEdata(8437.7314,0.0003,true,9255.7227,0.0080,true), -"Cs130" => AMEdata(8408.7848,0.0643,true,7472.0226,9.5166,true), [55,75] => AMEdata(8408.7848,0.0643,true,7472.0226,9.5166,true), -"Ba130" => AMEdata(8405.5130,0.0022,true,10267.2287,10.5037,true), [56,74] => AMEdata(8405.5130,0.0022,true,10267.2287,10.5037,true), -"La130" => AMEdata(8356.1919,0.1996,true,8375.1513,33.5968,true), [57,73] => AMEdata(8356.1919,0.1996,true,8375.1513,33.5968,true), -"Ce130" => AMEdata(8333.2164,0.2150,true,11206.7272,39.5199,true), [58,72] => AMEdata(8333.2164,0.2150,true,11206.7272,39.5199,true), -"Pr130" => AMEdata(8263.7565,0.4944,true,9473.2167,70.8487,true), [59,71] => AMEdata(8263.7565,0.4944,true,9473.2167,70.8487,true), -"Nd130" => AMEdata(8222.5136,0.2150,true,12293,204,false), [60,70] => AMEdata(8222.5136,0.2150,true,12293,204,false), -"Pm130" => AMEdata(8131,2,false,10361,361,false), [61,69] => AMEdata(8131,2,false,10361,361,false), -"Sm130" => AMEdata(8065,3,false,13441,640,false), [62,68] => AMEdata(8065,3,false,13441,640,false), -"Eu130" => AMEdata(7950,4,false,NaN ,NaN ,true), [63,67] => AMEdata(7950,4,false,NaN ,NaN ,true), -"Pd131" => AMEdata(7993,2,false,1081,424,false), [46,85] => AMEdata(7993,2,false,1081,424,false), -"Ag131" => AMEdata(8102,4,false,2924,656,false), [47,84] => AMEdata(8102,4,false,2924,656,false), -"Cd131" => AMEdata(8206.1204,0.1469,true,2165.4809,29.4941,true), [48,83] => AMEdata(8206.1204,0.1469,true,2165.4809,29.4941,true), -"In131" => AMEdata(8297.9544,0.0168,true,6189.1576,2.8402,true), [49,82] => AMEdata(8297.9544,0.0168,true,6189.1576,2.8402,true), -"Sn131" => AMEdata(8362.5183,0.0276,true,5203.6802,4.0767,true), [50,81] => AMEdata(8362.5183,0.0276,true,5203.6802,4.0767,true), -"Sb131" => AMEdata(8392.5525,0.0159,true,7767.0428,14.3643,true), [51,80] => AMEdata(8392.5525,0.0159,true,7767.0428,14.3643,true), -"Te131" => AMEdata(8411.2339,0.0005,true,5929.3800,0.0600,true), [52,79] => AMEdata(8411.2339,0.0005,true,5929.3800,0.0600,true), -"I131" => AMEdata(8422.2977,0.0046,true,8577.8573,3.2111,true), [53,78] => AMEdata(8422.2977,0.0046,true,8577.8573,3.2111,true), -"Xe131" => AMEdata(8423.7367,0.0003,true,6604.4186,0.0080,true), [54,77] => AMEdata(8423.7367,0.0003,true,6604.4186,0.0080,true), -"Cs131" => AMEdata(8415.0317,0.0014,true,9227.1376,8.3586,true), [55,76] => AMEdata(8415.0317,0.0014,true,9227.1376,8.3586,true), -"Ba131" => AMEdata(8398.5511,0.0032,true,7493.5000,0.3000,true), [56,75] => AMEdata(8398.5511,0.0032,true,7493.5000,0.3000,true), -"La131" => AMEdata(8370.3676,0.2133,true,10213.2084,38.1328,true), [57,74] => AMEdata(8370.3676,0.2133,true,10213.2084,38.1328,true), -"Ce131" => AMEdata(8333.3969,0.2504,true,8356.8529,43.0918,true), [58,73] => AMEdata(8333.3969,0.2504,true,8356.8529,43.0918,true), -"Pr131" => AMEdata(8286.1439,0.3587,true,11196.5174,79.6214,true), [59,72] => AMEdata(8286.1439,0.3587,true,11196.5174,79.6214,true), -"Nd131" => AMEdata(8230.3045,0.2101,true,9243.1190,39.2188,true), [60,71] => AMEdata(8230.3045,0.2101,true,9243.1190,39.2188,true), -"Pm131" => AMEdata(8163,2,false,12372,283,false), [61,70] => AMEdata(8163,2,false,12372,283,false), -"Sm131" => AMEdata(8085,3,false,10652,565,false), [62,69] => AMEdata(8085,3,false,10652,565,false), -"Eu131" => AMEdata(7996,3,false,14022,671,false), [63,68] => AMEdata(7996,3,false,14022,671,false), -"Ag132" => AMEdata(8053,4,false,1721,707,false), [47,85] => AMEdata(8053,4,false,1721,707,false), -"Cd132" => AMEdata(8169.1421,0.4551,true,3324.9870,63.0732,true), [48,84] => AMEdata(8169.1421,0.4551,true,3324.9870,63.0732,true), -"In132" => AMEdata(8253.7162,0.4548,true,2458.5024,60.0730,true), [49,83] => AMEdata(8253.7162,0.4548,true,2458.5024,60.0730,true), -"Sn132" => AMEdata(8354.8726,0.0150,true,7353.2928,4.1249,true), [50,82] => AMEdata(8354.8726,0.0150,true,7353.2928,4.1249,true), -"Sb132" => AMEdata(8372.3452,0.0187,true,5725.1880,3.2291,true), [51,81] => AMEdata(8372.3452,0.0187,true,5725.1880,3.2291,true), -"Te132" => AMEdata(8408.4859,0.0264,true,8048.4936,3.4868,true), [52,80] => AMEdata(8408.4859,0.0264,true,8048.4936,3.4868,true), -"I132" => AMEdata(8406.4628,0.0308,true,6332.0924,4.1101,true), [53,79] => AMEdata(8406.4628,0.0308,true,6332.0924,4.1101,true), -"Xe132" => AMEdata(8427.6229,0.0003,true,8936.7176,0.0016,true), [54,78] => AMEdata(8427.6229,0.0003,true,8936.7176,0.0016,true), -"Cs132" => AMEdata(8405.5878,0.0079,true,7168.4372,1.0509,true), [55,77] => AMEdata(8405.5878,0.0079,true,7168.4372,1.0509,true), -"Ba132" => AMEdata(8409.3747,0.0080,true,9827.2629,1.1304,true), [56,76] => AMEdata(8409.3747,0.0080,true,9827.2629,1.1304,true), -"La132" => AMEdata(8367.7559,0.2754,true,8025.6309,45.8569,true), [57,75] => AMEdata(8367.7559,0.2754,true,8025.6309,45.8569,true), -"Ce132" => AMEdata(8352.3223,0.1546,true,10831.5578,38.6321,true), [58,74] => AMEdata(8352.3223,0.1546,true,10831.5578,38.6321,true), -"Pr132" => AMEdata(8291.5377,0.2188,true,8998.1180,55.1578,true), [59,73] => AMEdata(8291.5377,0.2188,true,8998.1180,55.1578,true), -"Nd132" => AMEdata(8256.8104,0.1834,true,11729.0928,36.6484,true), [60,72] => AMEdata(8256.8104,0.1834,true,11729.0928,36.6484,true), -"Pm132" => AMEdata(8177,1,false,9929,250,false), [61,71] => AMEdata(8177,1,false,9929,250,false), -"Sm132" => AMEdata(8122,2,false,12931,500,false), [62,70] => AMEdata(8122,2,false,12931,500,false), -"Eu132" => AMEdata(8018,3,false,10808,565,false), [63,69] => AMEdata(8018,3,false,10808,565,false), -"Ag133" => AMEdata(8013,4,false,2752,707,false), [47,86] => AMEdata(8013,4,false,2752,707,false), -"Cd133" => AMEdata(8121,2,false,1746,209,false), [48,85] => AMEdata(8121,2,false,1746,209,false), -"In133" => AMEdata(8217,2,false,3350,209,false), [49,84] => AMEdata(8217,2,false,3350,209,false), -"Sn133" => AMEdata(8310.0890,0.0143,true,2398.6548,2.7438,true), [50,83] => AMEdata(8310.0890,0.0143,true,2398.6548,2.7438,true), -"Sb133" => AMEdata(8364.7302,0.0235,true,7359.5496,3.9836,true), [51,82] => AMEdata(8364.7302,0.0235,true,7359.5496,3.9836,true), -"Te133" => AMEdata(8389.0255,0.0155,true,5820.2539,4.0525,true), [52,81] => AMEdata(8389.0255,0.0155,true,5820.2539,4.0525,true), -"I133" => AMEdata(8405.0993,0.0444,true,8225.1183,7.1666,true), [53,80] => AMEdata(8405.0993,0.0444,true,8225.1183,7.1666,true), -"Xe133" => AMEdata(8412.6477,0.0180,true,6435.9266,2.4000,true), [54,79] => AMEdata(8412.6477,0.0180,true,6435.9266,2.4000,true), -"Cs133" => AMEdata(8409.9786,0.0003,true,8989.5679,1.0359,true), [55,78] => AMEdata(8409.9786,0.0003,true,8989.5679,1.0359,true), -"Ba133" => AMEdata(8400.2059,0.0075,true,7189.9270,0.3596,true), [56,77] => AMEdata(8400.2059,0.0075,true,7189.9270,0.3596,true), -"La133" => AMEdata(8378.8415,0.2101,true,9842.1323,45.8569,true), [57,76] => AMEdata(8378.8415,0.2101,true,9842.1323,45.8569,true), -"Ce133" => AMEdata(8349.8301,0.1230,true,8020.8536,26.1517,true), [58,75] => AMEdata(8349.8301,0.1230,true,8020.8536,26.1517,true), -"Pr133" => AMEdata(8310.2588,0.0940,true,10781.4456,31.4647,true), [59,74] => AMEdata(8310.2588,0.0940,true,10781.4456,31.4647,true), -"Nd133" => AMEdata(8262.2320,0.3502,true,8977.8831,52.4891,true), [60,73] => AMEdata(8262.2320,0.3502,true,8977.8831,52.4891,true), -"Pm133" => AMEdata(8204.2841,0.3782,true,11851,157,false), [61,72] => AMEdata(8204.2841,0.3782,true,11851,157,false), -"Sm133" => AMEdata(8137,2,false,10163,423,false), [62,71] => AMEdata(8137,2,false,10163,423,false), -"Eu133" => AMEdata(8056,2,false,13107,499,false), [63,70] => AMEdata(8056,2,false,13107,499,false), -"Gd133" => AMEdata(7966,4,false,NaN ,NaN ,true), [64,69] => AMEdata(7966,4,false,NaN ,NaN ,true), -"Cd134" => AMEdata(8086,2,false,3391,361,false), [48,86] => AMEdata(8086,2,false,3391,361,false), -"In134" => AMEdata(8173,1,false,2351,283,false), [49,85] => AMEdata(8173,1,false,2351,283,false), -"Sn134" => AMEdata(8275.1719,0.0236,true,3631.1864,3.6953,true), [50,84] => AMEdata(8275.1719,0.0236,true,3631.1864,3.6953,true), -"Sb134" => AMEdata(8325.9398,0.0229,true,3166.8089,4.3855,true), [51,83] => AMEdata(8325.9398,0.0229,true,3166.8089,4.3855,true), 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AMEdata(7981.2764,0.1107,true,11319,201,false), -"Ta158" => AMEdata(7907,1,false,9594,251,false), [73,85] => AMEdata(7907,1,false,9594,251,false), -"W158" => AMEdata(7855,2,false,12074,500,false), [74,84] => AMEdata(7855,2,false,12074,500,false), -"Ce159" => AMEdata(7983,3,false,2872,640,false), [58,101] => AMEdata(7983,3,false,2872,640,false), -"Pr159" => AMEdata(8037,3,false,4691,500,false), [59,100] => AMEdata(8037,3,false,4691,500,false), -"Nd159" => AMEdata(8088.8224,0.1875,true,3960.2019,29.8363,true), [60,99] => AMEdata(8088.8224,0.1875,true,3960.2019,29.8363,true), -"Pm159" => AMEdata(8126.8601,0.0631,true,5519.5264,10.0779,true), [61,98] => AMEdata(8126.8601,0.0631,true,5519.5264,10.0779,true), -"Sm159" => AMEdata(8157.4963,0.0373,true,5027.3184,7.5945,true), [62,97] => AMEdata(8157.4963,0.0373,true,5027.3184,7.5945,true), -"Eu159" => AMEdata(8176.6987,0.0272,true,6844.2424,4.7737,true), [63,96] => AMEdata(8176.6987,0.0272,true,6844.2424,4.7737,true), -"Gd159" => AMEdata(8187.6177,0.0062,true,5943.2059,0.0848,true), [64,95] => AMEdata(8187.6177,0.0062,true,5943.2059,0.0848,true), -"Tb159" => AMEdata(8188.8025,0.0069,true,8133.0163,0.6383,true), [65,94] => AMEdata(8188.8025,0.0069,true,8133.0163,0.6383,true), -"Dy159" => AMEdata(8181.5842,0.0091,true,6831.3864,2.5866,true), [66,93] => AMEdata(8181.5842,0.0091,true,6831.3864,2.5866,true), -"Ho159" => AMEdata(8165.1066,0.0192,true,9213.5419,27.2607,true), [67,92] => AMEdata(8165.1066,0.0192,true,9213.5419,27.2607,true), -"Er159" => AMEdata(8142.7742,0.0229,true,7328.6230,25.4812,true), [68,91] => AMEdata(8142.7742,0.0229,true,7328.6230,25.4812,true), -"Tm159" => AMEdata(8112.7549,0.1758,true,9938.5220,37.6422,true), [69,90] => AMEdata(8112.7549,0.1758,true,9938.5220,37.6422,true), -"Yb159" => AMEdata(8078.0428,0.1106,true,7895.2146,19.1878,true), [70,89] => AMEdata(8078.0428,0.1106,true,7895.2146,19.1878,true), -"Lu159" => AMEdata(8034.6009,0.2369,true,10567.7267,40.5866,true), [71,88] => AMEdata(8034.6009,0.2369,true,10567.7267,40.5866,true), -"Hf159" => AMEdata(7986.5610,0.1057,true,8821.5247,24.2631,true), [72,87] => AMEdata(7986.5610,0.1057,true,8821.5247,24.2631,true), -"Ta159" => AMEdata(7928.7258,0.1238,true,11392,202,false), [73,86] => AMEdata(7928.7258,0.1238,true,11392,202,false), -"W159" => AMEdata(7867,2,false,9813,424,false), [74,85] => AMEdata(7867,2,false,9813,424,false), -"Re159" => AMEdata(7795,2,false,NaN ,NaN ,true), [75,84] => AMEdata(7795,2,false,NaN ,NaN ,true), -"Pr160" => AMEdata(8009,2,false,3501,565,false), [59,101] => AMEdata(8009,2,false,3501,565,false), -"Nd160" => AMEdata(8069.9662,0.2911,true,5071.8259,55.2966,true), [60,100] => AMEdata(8069.9662,0.2911,true,5071.8259,55.2966,true), -"Pm160" => AMEdata(8103.6398,0.0128,true,4411.6056,10.2459,true), [61,99] => AMEdata(8103.6398,0.0128,true,4411.6056,10.2459,true), -"Sm160" => AMEdata(8144.6159,0.0122,true,6096.6411,6.2478,true), [62,98] => AMEdata(8144.6159,0.0122,true,6096.6411,6.2478,true), -"Eu160" => AMEdata(8160.1030,0.0057,true,5521.3811,4.4135,true), [63,97] => AMEdata(8160.1030,0.0057,true,5521.3811,4.4135,true), -"Gd160" => AMEdata(8183.0171,0.0070,true,7451.5206,0.7346,true), [64,96] => AMEdata(8183.0171,0.0070,true,7451.5206,0.7346,true), -"Tb160" => AMEdata(8177.4676,0.0069,true,6375.2101,0.1336,true), [65,95] => AMEdata(8177.4676,0.0069,true,6375.2101,0.1336,true), -"Dy160" => AMEdata(8184.0526,0.0044,true,8576.5231,1.3908,true), [66,94] => AMEdata(8184.0526,0.0044,true,8576.5231,1.3908,true), -"Ho160" => AMEdata(8158.6004,0.0939,true,7124.1231,15.3014,true), [67,93] => AMEdata(8158.6004,0.0939,true,7124.1231,15.3014,true), -"Er160" => AMEdata(8151.7217,0.1515,true,9574.3743,24.5184,true), [68,92] => AMEdata(8151.7217,0.1515,true,9574.3743,24.5184,true), -"Tm160" => AMEdata(8110.8124,0.2043,true,7801.9510,43.0032,true), [69,91] => AMEdata(8110.8124,0.2043,true,7801.9510,43.0032,true), -"Yb160" => AMEdata(8092.5614,0.0343,true,10401.0278,18.4205,true), [70,90] => AMEdata(8092.5614,0.0343,true,10401.0278,18.4205,true), -"Lu160" => AMEdata(8038.3387,0.3551,true,8632.6513,68.1701,true), [71,89] => AMEdata(8038.3387,0.3551,true,8632.6513,68.1701,true), -"Hf160" => AMEdata(8006.3791,0.0596,true,11157.4592,19.3311,true), [72,88] => AMEdata(8006.3791,0.0596,true,11157.4592,19.3311,true), -"Ta160" => AMEdata(7938.2704,0.3395,true,9455.8609,57.7742,true), [73,87] => AMEdata(7938.2704,0.3395,true,9455.8609,57.7742,true), -"W160" => AMEdata(7892.7893,0.9363,true,11966,335,false), [74,86] => AMEdata(7892.7893,0.9363,true,11966,335,false), -"Re160" => AMEdata(7810,2,false,10145,427,false), [75,85] => AMEdata(7810,2,false,10145,427,false), -"Pr161" => AMEdata(7986,3,false,4361,640,false), [59,102] => AMEdata(7986,3,false,4361,640,false), -"Nd161" => AMEdata(8042,2,false,3577,402,false), [60,101] => AMEdata(8042,2,false,3577,402,false), -"Pm161" => AMEdata(8085.9977,0.0561,true,5263.2683,9.2650,true), [61,100] => AMEdata(8085.9977,0.0561,true,5263.2683,9.2650,true), -"Sm161" => AMEdata(8122.0418,0.0423,true,4510.1891,7.0922,true), [62,99] => AMEdata(8122.0418,0.0423,true,4510.1891,7.0922,true), -"Eu161" => AMEdata(8148.9810,0.0646,true,6369.4705,10.4387,true), [63,98] => AMEdata(8148.9810,0.0646,true,6369.4705,10.4387,true), -"Gd161" => AMEdata(8167.1934,0.0093,true,5635.4000,1.0000,true), [64,97] => AMEdata(8167.1934,0.0093,true,5635.4000,1.0000,true), -"Tb161" => AMEdata(8174.4809,0.0076,true,7696.6220,0.5498,true), [65,96] => AMEdata(8174.4809,0.0076,true,7696.6220,0.5498,true), -"Dy161" => AMEdata(8173.3093,0.0043,true,6454.3869,0.0757,true), [66,95] => AMEdata(8173.3093,0.0043,true,6454.3869,0.0757,true), -"Ho161" => AMEdata(8163.1134,0.0134,true,8885.1867,15.1512,true), [67,94] => AMEdata(8163.1134,0.0134,true,8885.1867,15.1512,true), -"Er161" => AMEdata(8145.8628,0.0545,true,7208.4401,25.7851,true), [68,93] => AMEdata(8145.8628,0.0545,true,7208.4401,25.7851,true), -"Tm161" => AMEdata(8120.4906,0.1736,true,9668.9957,43.0032,true), [69,92] => AMEdata(8120.4906,0.1736,true,9668.9957,43.0032,true), -"Yb161" => AMEdata(8090.3861,0.0938,true,7742.3393,16.0699,true), [70,91] => AMEdata(8090.3861,0.0938,true,7742.3393,16.0699,true), -"Lu161" => AMEdata(8052.7821,0.1736,true,10363.7250,63.3210,true), [71,90] => AMEdata(8052.7821,0.1736,true,10363.7250,63.3210,true), -"Hf161" => AMEdata(8009.1245,0.1457,true,8448.3882,25.2515,true), [72,89] => AMEdata(8009.1245,0.1457,true,8448.3882,25.2515,true), -"Ta161" => AMEdata(7957.4500,0.1514,true,11026.1935,59.5370,true), [73,88] => AMEdata(7957.4500,0.1514,true,11026.1935,59.5370,true), -"W161" => AMEdata(7901,1,false,9249,250,false), [74,87] => AMEdata(7901,1,false,9249,250,false), -"Re161" => AMEdata(7836.3292,0.9311,true,12036,335,false), [75,86] => AMEdata(7836.3292,0.9311,true,12036,335,false), -"Os161" => AMEdata(7765,2,false,NaN ,NaN ,true), [76,85] => AMEdata(7765,2,false,NaN ,NaN ,true), -"Nd162" => AMEdata(8022,2,false,4851,565,false), [60,102] => AMEdata(8022,2,false,4851,565,false), -"Pm162" => AMEdata(8061,2,false,4025,300,false), [61,101] => AMEdata(8061,2,false,4025,300,false), -"Sm162" => AMEdata(8107.5745,0.0218,true,5778.3280,7.6738,true), [62,100] => AMEdata(8107.5745,0.0218,true,5778.3280,7.6738,true), -"Eu162" => AMEdata(8129.5593,0.0081,true,5002.6608,10.4822,true), [63,99] => AMEdata(8129.5593,0.0081,true,5002.6608,10.4822,true), -"Gd162" => AMEdata(8159.0373,0.0245,true,6845.8963,3.9294,true), [64,98] => AMEdata(8159.0373,0.0245,true,6845.8963,3.9294,true), -"Tb162" => AMEdata(8164.0773,0.0127,true,6489.0883,2.3841,true), [65,97] => AMEdata(8164.0773,0.0127,true,6489.0883,2.3841,true), -"Dy162" => AMEdata(8173.4555,0.0043,true,8196.9934,0.0600,true), [66,96] => AMEdata(8173.4555,0.0043,true,8196.9934,0.0600,true), -"Ho162" => AMEdata(8155.4126,0.0192,true,6915.5869,3.6063,true), [67,95] => AMEdata(8155.4126,0.0192,true,6915.5869,3.6063,true), -"Er162" => AMEdata(8152.3959,0.0047,true,9204.2301,8.7416,true), [68,94] => AMEdata(8152.3959,0.0047,true,9204.2301,8.7416,true), -"Tm162" => AMEdata(8117.5868,0.1609,true,7650.0857,38.2094,true), [69,93] => AMEdata(8117.5868,0.1609,true,7650.0857,38.2094,true), -"Yb162" => AMEdata(8102.5333,0.0932,true,10058.2332,21.1452,true), [70,92] => AMEdata(8102.5333,0.0932,true,10058.2332,21.1452,true), -"Lu162" => AMEdata(8054.5596,0.4632,true,8340.7279,80.0705,true), [71,91] => AMEdata(8054.5596,0.4632,true,8340.7279,80.0705,true), -"Hf162" => AMEdata(8027.1171,0.0553,true,10923.9265,25.0900,true), [72,90] => AMEdata(8027.1171,0.0553,true,10923.9265,25.0900,true), -"Ta162" => AMEdata(7964.3432,0.3909,true,9074.1475,67.8524,true), [73,89] => AMEdata(7964.3432,0.3909,true,9074.1475,67.8524,true), -"W162" => AMEdata(7923.8214,0.1090,true,11564,201,false), [74,88] => AMEdata(7923.8214,0.1090,true,11564,201,false), -"Re162" => AMEdata(7848,1,false,9681,250,false), [75,87] => AMEdata(7848,1,false,9681,250,false), -"Os162" => AMEdata(7794,2,false,12375,500,false), [76,86] => AMEdata(7794,2,false,12375,500,false), -"Nd163" => AMEdata(7992,3,false,3141,640,false), [60,103] => AMEdata(7992,3,false,3141,640,false), -"Pm163" => AMEdata(8042,2,false,4991,500,false), [61,102] => AMEdata(8042,2,false,4991,500,false), -"Sm163" => AMEdata(8084.1653,0.0451,true,4291.8762,8.1588,true), [62,101] => AMEdata(8084.1653,0.0451,true,4291.8762,8.1588,true), -"Eu163" => AMEdata(8116.0172,0.0056,true,5922.1930,1.5947,true), [63,100] => AMEdata(8116.0172,0.0056,true,5922.1930,1.5947,true), -"Gd163" => AMEdata(8140.7560,0.0049,true,5179.1889,4.0419,true), [64,99] => AMEdata(8140.7560,0.0049,true,5179.1889,4.0419,true), -"Tb163" => AMEdata(8155.6322,0.0249,true,6787.5239,4.5478,true), [65,98] => AMEdata(8155.6322,0.0249,true,6787.5239,4.5478,true), -"Dy163" => AMEdata(8161.7840,0.0043,true,6271.0063,0.0466,true), [66,97] => AMEdata(8161.7840,0.0043,true,6271.0063,0.0466,true), -"Ho163" => AMEdata(8156.9670,0.0043,true,8408.7822,3.0926,true), [67,96] => AMEdata(8156.9670,0.0043,true,8408.7822,3.0926,true), -"Er163" => AMEdata(8144.7403,0.0284,true,6904.5204,4.5813,true), [68,95] => AMEdata(8144.7403,0.0284,true,6904.5204,4.5813,true), -"Tm163" => AMEdata(8124.9774,0.0338,true,9322.2486,26.6169,true), [69,94] => AMEdata(8124.9774,0.0338,true,9322.2486,26.6169,true), -"Yb163" => AMEdata(8099.1069,0.0927,true,7544.0330,21.1452,true), [70,93] => AMEdata(8099.1069,0.0927,true,7544.0330,21.1452,true), -"Lu163" => AMEdata(8066.6848,0.1714,true,10030.9736,80.0705,true), [71,92] => AMEdata(8066.6848,0.1714,true,10030.9736,80.0705,true), -"Hf163" => AMEdata(8028.0072,0.1576,true,8172.2126,27.2078,true), [72,91] => AMEdata(8028.0072,0.1576,true,8172.2126,27.2078,true), -"Ta163" => AMEdata(7981.8905,0.2335,true,10824.5473,73.8810,true), [73,90] => AMEdata(7981.8905,0.2335,true,10824.5473,73.8810,true), -"W163" => AMEdata(7930.3043,0.3584,true,8980.5400,61.0360,true), [74,89] => AMEdata(7930.3043,0.3584,true,8980.5400,61.0360,true), -"Re163" => AMEdata(7870.8655,0.1137,true,11621,201,false), [75,88] => AMEdata(7870.8655,0.1137,true,11621,201,false), -"Os163" => AMEdata(7807,2,false,9908,424,false), [76,87] => AMEdata(7807,2,false,9908,424,false), -"Ir163" => AMEdata(7734,2,false,NaN ,NaN ,true), [77,86] => AMEdata(7734,2,false,NaN ,NaN ,true), -"Pm164" => AMEdata(8014,2,false,3472,565,false), [61,103] => AMEdata(8014,2,false,3472,565,false), -"Sm164" => AMEdata(8067.7803,0.0250,true,5397.0210,8.4232,true), [62,102] => AMEdata(8067.7803,0.0250,true,5397.0210,8.4232,true), -"Eu164" => AMEdata(8095.3686,0.0126,true,4729.6452,2.2566,true), [63,101] => AMEdata(8095.3686,0.0126,true,4729.6452,2.2566,true), -"Gd164" => AMEdata(8129.9978,0.0061,true,6376.4148,1.2784,true), [64,100] => AMEdata(8129.9978,0.0061,true,6376.4148,1.2784,true), -"Tb164" => AMEdata(8139.9304,0.0114,true,5580.5479,4.4670,true), [65,99] => AMEdata(8139.9304,0.0114,true,5580.5479,4.4670,true), -"Dy164" => AMEdata(8158.7129,0.0042,true,7658.1091,0.0698,true), [66,98] => AMEdata(8158.7129,0.0042,true,7658.1091,0.0698,true), -"Ho164" => AMEdata(8147.9234,0.0085,true,6673.8085,1.3692,true), [67,97] => AMEdata(8147.9234,0.0085,true,6673.8085,1.3692,true), -"Er164" => AMEdata(8149.0191,0.0043,true,8846.4785,4.5766,true), [68,96] => AMEdata(8149.0191,0.0043,true,8846.4785,4.5766,true), -"Tm164" => AMEdata(8119.6534,0.1525,true,7251.8483,25.6026,true), [69,95] => AMEdata(8119.6534,0.1525,true,7251.8483,25.6026,true), -"Yb164" => AMEdata(8109.4149,0.0921,true,9789.6105,21.1452,true), [70,94] => AMEdata(8109.4149,0.0921,true,9789.6105,21.1452,true), -"Lu164" => AMEdata(8065.8043,0.1704,true,7922.2790,39.5199,true), [71,93] => AMEdata(8065.8043,0.1704,true,7922.2790,39.5199,true), -"Hf164" => AMEdata(8043.8142,0.0964,true,10620.3539,30.1687,true), [72,92] => AMEdata(8043.8142,0.0964,true,10620.3539,30.1687,true), -"Ta164" => AMEdata(7986.9978,0.1704,true,8819.4892,47.2185,true), [73,91] => AMEdata(7986.9978,0.1704,true,8819.4892,47.2185,true), -"W164" => AMEdata(7951.4515,0.0590,true,11398.4345,59.2214,true), [74,90] => AMEdata(7951.4515,0.0590,true,11398.4345,59.2214,true), -"Re164" => AMEdata(7881.0523,0.3326,true,9541.5065,57.6170,true), [75,89] => AMEdata(7881.0523,0.3326,true,9541.5065,57.6170,true), -"Os164" => AMEdata(7833.3080,0.9140,true,12160,335,false), [76,88] => AMEdata(7833.3080,0.9140,true,12160,335,false), -"Ir164" => AMEdata(7750,2,false,10244,510,false), [77,87] => AMEdata(7750,2,false,10244,510,false), -"Pm165" => AMEdata(7992,3,false,4382,640,false), [61,104] => AMEdata(7992,3,false,4382,640,false), -"Sm165" => AMEdata(8041,2,false,3656,400,false), [62,103] => AMEdata(8041,2,false,3656,400,false), -"Eu165" => AMEdata(8080.0529,0.0316,true,5568.2753,5.6078,true), [63,102] => AMEdata(8080.0529,0.0316,true,5568.2753,5.6078,true), -"Gd165" => AMEdata(8110.4428,0.0079,true,4903.4126,1.6432,true), [64,101] => AMEdata(8110.4428,0.0079,true,4903.4126,1.6432,true), -"Tb165" => AMEdata(8130.3259,0.0093,true,6555.1841,2.4178,true), [65,100] => AMEdata(8130.3259,0.0093,true,6555.1841,2.4178,true), -"Dy165" => AMEdata(8143.9083,0.0042,true,5715.9580,0.0537,true), [66,99] => AMEdata(8143.9083,0.0042,true,5715.9580,0.0537,true), -"Ho165" => AMEdata(8146.9591,0.0048,true,7988.8182,1.1479,true), [67,98] => AMEdata(8146.9591,0.0048,true,7988.8182,1.1479,true), -"Er165" => AMEdata(8139.9348,0.0056,true,6650.0975,0.5878,true), [68,97] => AMEdata(8139.9348,0.0056,true,6650.0975,0.5878,true), -"Tm165" => AMEdata(8125.5489,0.0101,true,9092.3994,25.0562,true), [69,96] => AMEdata(8125.5489,0.0101,true,9092.3994,25.0562,true), -"Yb165" => AMEdata(8104.8399,0.1608,true,7354.5352,30.5372,true), [70,95] => AMEdata(8104.8399,0.1608,true,7354.5352,30.5372,true), -"Lu165" => AMEdata(8076.7460,0.1608,true,9871.1901,38.5387,true), [71,94] => AMEdata(8076.7460,0.1608,true,9871.1901,38.5387,true), -"Hf165" => AMEdata(8042.8728,0.1694,true,7888.4745,32.1083,true), [72,93] => AMEdata(8042.8728,0.1694,true,7888.4745,32.1083,true), -"Ta165" => AMEdata(8003.0547,0.0823,true,10636.3847,31.0668,true), [73,92] => AMEdata(8003.0547,0.0823,true,10636.3847,31.0668,true), -"W165" => AMEdata(7955.9704,0.1561,true,8697.0792,27.5016,true), [74,91] => AMEdata(7955.9704,0.1561,true,8697.0792,27.5016,true), -"Re165" => AMEdata(7901.5201,0.1430,true,11258.2303,59.4377,true), [75,90] => AMEdata(7901.5201,0.1430,true,11258.2303,59.4377,true), -"Os165" => AMEdata(7843,1,false,9393,250,false), [76,89] => AMEdata(7843,1,false,9393,250,false), -"Ir165" => AMEdata(7776,1,false,12183,354,false), [77,88] => AMEdata(7776,1,false,12183,354,false), -"Pt165" => AMEdata(7703,2,false,NaN ,NaN ,true), [78,87] => AMEdata(7703,2,false,NaN ,NaN ,true), -"Sm166" => AMEdata(8023,2,false,5011,565,false), [62,104] => AMEdata(8023,2,false,5011,565,false), -"Eu166" => AMEdata(8056,1,false,4091,100,false), [63,103] => AMEdata(8056,1,false,4091,100,false), -"Gd166" => AMEdata(8097.2260,0.0095,true,5916.4620,2.0514,true), [64,102] => AMEdata(8097.2260,0.0095,true,5916.4620,2.0514,true), -"Tb166" => AMEdata(8113.2230,0.0088,true,5291.2462,2.1248,true), [65,101] => AMEdata(8113.2230,0.0088,true,5291.2462,2.1248,true), -"Dy166" => AMEdata(8137.2793,0.0048,true,7043.5000,0.4000,true), [66,100] => AMEdata(8137.2793,0.0048,true,7043.5000,0.4000,true), -"Ho166" => AMEdata(8135.4933,0.0047,true,6243.6397,0.0200,true), [67,99] => AMEdata(8135.4933,0.0047,true,6243.6397,0.0200,true), -"Er166" => AMEdata(8141.9479,0.0020,true,8474.1101,0.9506,true), [68,98] => AMEdata(8141.9479,0.0020,true,8474.1101,0.9506,true), -"Tm166" => AMEdata(8118.9357,0.0696,true,7027.7717,11.6699,true), [69,97] => AMEdata(8118.9357,0.0696,true,7027.7717,11.6699,true), -"Yb166" => AMEdata(8112.4591,0.0422,true,9369.6367,27.4468,true), [70,96] => AMEdata(8112.4591,0.0422,true,9369.6367,27.4468,true), -"Lu166" => AMEdata(8074.1756,0.1796,true,7650.0573,39.9102,true), [71,95] => AMEdata(8074.1756,0.1796,true,7650.0573,39.9102,true), -"Hf166" => AMEdata(8056.4386,0.1683,true,10294.7945,39.5199,true), [72,94] => AMEdata(8056.4386,0.1683,true,10294.7945,39.5199,true), -"Ta166" => AMEdata(8004.9714,0.1683,true,8321.2266,31.0668,true), [73,93] => AMEdata(8004.9714,0.1683,true,8321.2266,31.0668,true), -"W166" => AMEdata(7974.8951,0.0570,true,11097.4729,27.4374,true), [74,92] => AMEdata(7974.8951,0.0570,true,11097.4729,27.4374,true), -"Re166" => AMEdata(7909.6392,0.5316,true,9249.2997,91.3399,true), [75,91] => AMEdata(7909.6392,0.5316,true,9249.2997,91.3399,true), -"Os166" => AMEdata(7866.3371,0.1082,true,11756,201,false), [76,90] => AMEdata(7866.3371,0.1082,true,11756,201,false), -"Ir166" => AMEdata(7789,1,false,9782,255,false), [77,89] => AMEdata(7789,1,false,9782,255,false), -"Pt166" => AMEdata(7733,2,false,12536,500,false), [78,88] => AMEdata(7733,2,false,12536,500,false), -"Sm167" => AMEdata(7992,3,false,2951,640,false), [62,105] => AMEdata(7992,3,false,2951,640,false), -"Eu167" => AMEdata(8038,2,false,5092,412,false), [63,104] => AMEdata(8038,2,false,5092,412,false), -"Gd167" => AMEdata(8075.5428,0.0312,true,4476.1239,5.4480,true), [64,103] => AMEdata(8075.5428,0.0312,true,4476.1239,5.4480,true), -"Tb167" => AMEdata(8101.4410,0.0116,true,6145.6228,2.4212,true), [65,102] => AMEdata(8101.4410,0.0116,true,6145.6228,2.4212,true), -"Dy167" => AMEdata(8120.8782,0.0240,true,5398.2985,4.0853,true), [66,101] => AMEdata(8120.8782,0.0240,true,5398.2985,4.0853,true), -"Ho167" => AMEdata(8130.3732,0.0311,true,7280.4377,5.2505,true), [67,100] => AMEdata(8130.3732,0.0311,true,7280.4377,5.2505,true), -"Er167" => AMEdata(8131.7352,0.0017,true,6436.4291,0.1787,true), [68,99] => AMEdata(8131.7352,0.0017,true,6436.4291,0.1787,true), -"Tm167" => AMEdata(8122.5826,0.0075,true,8727.9566,11.6144,true), [69,98] => AMEdata(8122.5826,0.0075,true,8727.9566,11.6144,true), -"Yb167" => AMEdata(8106.2020,0.0237,true,7067.5119,8.0427,true), [70,97] => AMEdata(8106.2020,0.0237,true,7067.5119,8.0427,true), -"Lu167" => AMEdata(8083.1722,0.2231,true,9576.6125,47.7158,true), [71,96] => AMEdata(8083.1722,0.2231,true,9576.6125,47.7158,true), -"Hf167" => AMEdata(8054.1850,0.1673,true,7680.0905,39.5199,true), [72,95] => AMEdata(8054.1850,0.1673,true,7680.0905,39.5199,true), -"Ta167" => AMEdata(8018.8614,0.1673,true,10324.6023,39.5199,true), [73,94] => AMEdata(8018.8614,0.1673,true,10324.6023,39.5199,true), -"W167" => AMEdata(7976.7045,0.1120,true,8277.0592,20.9609,true), [74,93] => AMEdata(7976.7045,0.1120,true,8277.0592,20.9609,true), -"Re167" => AMEdata(7929,0,false,11068,97,false), [75,92] => AMEdata(7929,0,false,11068,97,false), -"Os167" => AMEdata(7873.9557,0.4844,true,9138.6522,82.8632,true), [76,91] => AMEdata(7873.9557,0.4844,true,9138.6522,82.8632,true), -"Ir167" => AMEdata(7812.8254,0.1099,true,11838,201,false), [77,90] => AMEdata(7812.8254,0.1099,true,11838,201,false), -"Pt167" => AMEdata(7746,2,false,10042,429,false), [78,89] => AMEdata(7746,2,false,10042,429,false), -"Sm168" => AMEdata(7971,2,false,4382,583,false), [62,106] => AMEdata(7971,2,false,4382,583,false), -"Eu168" => AMEdata(8012,2,false,3552,565,false), [63,105] => AMEdata(8012,2,false,3552,565,false), -"Gd168" => AMEdata(8060,2,false,5445,300,false), [64,104] => AMEdata(8060,2,false,5445,300,false), -"Tb168" => AMEdata(8082.7980,0.0250,true,4969.4169,4.6144,true), [65,103] => AMEdata(8082.7980,0.0250,true,4969.4169,4.6144,true), -"Dy168" => AMEdata(8112.5293,0.8334,true,6718.2650,140.0642,true), [66,102] => AMEdata(8112.5293,0.8334,true,6718.2650,140.0642,true), -"Ho168" => AMEdata(8116.8061,0.1786,true,5851.0907,30.4452,true), [67,101] => AMEdata(8116.8061,0.1786,true,5851.0907,30.4452,true), -"Er168" => AMEdata(8129.5897,0.0016,true,7771.2936,0.1188,true), [68,100] => AMEdata(8129.5897,0.0016,true,7771.2936,0.1188,true), -"Tm168" => AMEdata(8114.9516,0.0100,true,6840.5801,1.8098,true), [69,99] => AMEdata(8114.9516,0.0100,true,6840.5801,1.8098,true), -"Yb168" => AMEdata(8111.8870,0.0006,true,9061.2843,3.9604,true), [70,98] => AMEdata(8111.8870,0.0006,true,9061.2843,3.9604,true), -"Lu168" => AMEdata(8080.4026,0.2260,true,7617.8683,53.2003,true), [71,97] => AMEdata(8080.4026,0.2260,true,7617.8683,53.2003,true), -"Hf168" => AMEdata(8065.5536,0.1663,true,9964.1141,39.5199,true), [72,96] => AMEdata(8065.5536,0.1663,true,9964.1141,39.5199,true), -"Ta168" => AMEdata(8019.4287,0.1663,true,8114.1668,39.5199,true), [73,95] => AMEdata(8019.4287,0.1663,true,8114.1668,39.5199,true), -"W168" => AMEdata(7993.9327,0.0789,true,10871.0363,22.9250,true), [74,94] => AMEdata(7993.9327,0.0789,true,10871.0363,22.9250,true), -"Re168" => AMEdata(7935.1208,0.1835,true,9032,51,false), [75,93] => AMEdata(7935.1208,0.1835,true,9032,51,false), -"Os168" => AMEdata(7895.9408,0.0589,true,11567.4525,81.4961,true), [76,92] => AMEdata(7895.9408,0.0589,true,11567.4525,81.4961,true), -"Ir168" => AMEdata(7823.8509,0.3287,true,9665.1002,58.1844,true), [77,91] => AMEdata(7823.8509,0.3287,true,9665.1002,58.1844,true), -"Pt168" => AMEdata(7773.6217,0.8925,true,12328,341,false), [78,90] => AMEdata(7773.6217,0.8925,true,12328,341,false), -"Au168" => AMEdata(7688,2,false,NaN ,NaN ,true), [79,89] => AMEdata(7688,2,false,NaN ,NaN ,true), -"Eu169" => AMEdata(7991,3,false,4481,640,false), [63,106] => AMEdata(7991,3,false,4481,640,false), -"Gd169" => AMEdata(8035,2,false,3812,500,false), [64,105] => AMEdata(8035,2,false,3812,500,false), -"Tb169" => AMEdata(8069,2,false,5771,300,false), [65,104] => AMEdata(8069,2,false,5771,300,false), -"Dy169" => AMEdata(8094.7566,1.7791,true,5108.9299,331.6625,true), [66,103] => AMEdata(8094.7566,1.7791,true,5108.9299,331.6625,true), -"Ho169" => AMEdata(8109.0622,0.1186,true,6808.0965,36.0820,true), [67,102] => AMEdata(8109.0622,0.1186,true,6808.0965,36.0820,true), -"Er169" => AMEdata(8117.0078,0.0018,true,6003.2500,0.1543,true), [68,101] => AMEdata(8117.0078,0.0018,true,6003.2500,0.1543,true), -"Tm169" => AMEdata(8114.4702,0.0044,true,8033.5936,1.5047,true), [69,100] => AMEdata(8114.4702,0.0044,true,8033.5936,1.5047,true), -"Yb169" => AMEdata(8104.5206,0.0011,true,6866.9786,0.1519,true), [70,99] => AMEdata(8104.5206,0.0011,true,6866.9786,0.1519,true), -"Lu169" => AMEdata(8086.3233,0.0178,true,9081.0137,38.0921,true), [71,98] => AMEdata(8086.3233,0.0178,true,9081.0137,38.0921,true), -"Hf169" => AMEdata(8061.7791,0.1654,true,7427.6556,39.5199,true), [72,97] => AMEdata(8061.7791,0.1654,true,7427.6556,39.5199,true), -"Ta169" => AMEdata(8030.9577,0.1654,true,9967.8401,39.5199,true), [73,96] => AMEdata(8030.9577,0.1654,true,9967.8401,39.5199,true), -"W169" => AMEdata(7994.5381,0.0913,true,8096.2543,20.3460,true), [74,95] => AMEdata(7994.5381,0.0913,true,8096.2543,20.3460,true), -"Re169" => AMEdata(7951.3963,0.0673,true,10685.6759,32.8506,true), [75,94] => AMEdata(7951.3963,0.0673,true,10685.6759,32.8506,true), -"Os169" => AMEdata(7901.2862,0.1535,true,8799.3077,27.7548,true), [76,93] => AMEdata(7901.2862,0.1535,true,8799.3077,27.7548,true), -"Ir169" => AMEdata(7845.5944,0.1379,true,11498.5037,59.9338,true), [77,92] => AMEdata(7845.5944,0.1379,true,11498.5037,59.9338,true), -"Pt169" => AMEdata(7784,1,false,9525,250,false), [78,91] => AMEdata(7784,1,false,9525,250,false), -"Au169" => AMEdata(7716,2,false,12390,499,false), [79,90] => AMEdata(7716,2,false,12390,499,false), -"Eu170" => AMEdata(7963,3,false,3271,707,false), [63,107] => AMEdata(7963,3,false,3271,707,false), -"Gd170" => AMEdata(8017,3,false,5031,640,false), [64,106] => AMEdata(8017,3,false,5031,640,false), -"Tb170" => AMEdata(8047,2,false,4301,424,false), [65,105] => AMEdata(8047,2,false,4301,424,false), -"Dy170" => AMEdata(8084,1,false,6185,361,false), [66,104] => AMEdata(8084,1,false,6185,361,false), -"Ho170" => AMEdata(8093.7902,0.2942,true,5512.8222,53.8516,true), [67,103] => AMEdata(8093.7902,0.2942,true,5512.8222,53.8516,true), -"Er170" => AMEdata(8111.9529,0.0082,true,7257.6687,1.3905,true), [68,102] => AMEdata(8111.9529,0.0082,true,7257.6687,1.3905,true), -"Tm170" => AMEdata(8105.5144,0.0043,true,6591.9780,0.1690,true), [69,101] => AMEdata(8105.5144,0.0043,true,6591.9780,0.1690,true), -"Yb170" => AMEdata(8106.6101,0.0003,true,8459.7197,0.1780,true), [70,100] => AMEdata(8106.6101,0.0003,true,8459.7197,0.1780,true), -"Lu170" => AMEdata(8081.6686,0.0991,true,7295.0247,17.1091,true), [71,99] => AMEdata(8081.6686,0.0991,true,7295.0247,17.1091,true), -"Hf170" => AMEdata(8070.8762,0.1644,true,9608.2833,39.5199,true), [72,98] => AMEdata(8070.8762,0.1644,true,9608.2833,39.5199,true), -"Ta170" => AMEdata(8030.2965,0.1644,true,7918.5530,39.5199,true), [73,97] => AMEdata(8030.2965,0.1644,true,7918.5530,39.5199,true), -"W170" => AMEdata(8008.9482,0.0776,true,10444.2561,20.3039,true), [74,96] => AMEdata(8008.9482,0.0776,true,10444.2561,20.3039,true), -"Re170" => AMEdata(7955.0120,0.0672,true,8566.0672,16.1195,true), [75,95] => AMEdata(7955.0120,0.0672,true,8566.0672,16.1195,true), -"Os170" => AMEdata(7921.1258,0.0574,true,11274.0252,27.7132,true), [76,94] => AMEdata(7921.1258,0.0574,true,11274.0252,27.7132,true), -"Ir170" => AMEdata(7853,1,false,9160,104,false), [77,93] => AMEdata(7853,1,false,9160,104,false), -"Pt170" => AMEdata(7808.2365,0.1073,true,11906,201,false), [78,92] => AMEdata(7808.2365,0.1073,true,11906,201,false), -"Au170" => AMEdata(7730,1,false,9986,359,false), [79,91] => AMEdata(7730,1,false,9986,359,false), -"Hg170" => AMEdata(7671,2,false,NaN ,NaN ,true), [80,90] => AMEdata(7671,2,false,NaN ,NaN ,true), -"Gd171" => AMEdata(7990,3,false,3432,707,false), [64,107] => AMEdata(7990,3,false,3432,707,false), -"Tb171" => AMEdata(8030,2,false,5132,500,false), [65,106] => AMEdata(8030,2,false,5132,500,false), -"Dy171" => AMEdata(8062,1,false,4371,283,false), [66,105] => AMEdata(8062,1,false,4371,283,false), -"Ho171" => AMEdata(8083.6021,3.5088,true,6351.6265,602.0798,true), [67,104] => AMEdata(8083.6021,3.5088,true,6351.6265,602.0798,true), -"Er171" => AMEdata(8097.7404,0.0082,true,5681.6265,0.3496,true), [68,103] => AMEdata(8097.7404,0.0082,true,5681.6265,0.3496,true), -"Tm171" => AMEdata(8101.8931,0.0057,true,7486.2753,1.1961,true), [69,102] => AMEdata(8101.8931,0.0057,true,7486.2753,1.1961,true), -"Yb171" => AMEdata(8097.8826,0.0003,true,6614.2073,0.0139,true), [70,101] => AMEdata(8097.8826,0.0003,true,6614.2073,0.0139,true), -"Lu171" => AMEdata(8084.6621,0.0109,true,8593.5498,16.9457,true), [71,100] => AMEdata(8084.6621,0.0109,true,8593.5498,16.9457,true), -"Hf171" => AMEdata(8066.0687,0.1689,true,7248.8088,40.1840,true), [72,99] => AMEdata(8066.0687,0.1689,true,7248.8088,40.1840,true), -"Ta171" => AMEdata(8039.7914,0.1634,true,9653.9265,39.5199,true), [73,98] => AMEdata(8039.7914,0.1634,true,9653.9265,39.5199,true), -"W171" => AMEdata(8008.1158,0.1634,true,7866.6090,30.9035,true), [74,97] => AMEdata(8008.1158,0.1634,true,7866.6090,30.9035,true), -"Re171" => AMEdata(7969.4131,0.1634,true,10417.6067,30.1911,true), [75,96] => AMEdata(7969.4131,0.1634,true,10417.6067,30.1911,true), -"Os171" => AMEdata(7924.1769,0.1067,true,8442.8644,20.6931,true), [76,95] => AMEdata(7924.1769,0.1067,true,8442.8644,20.6931,true), -"Ir171" => AMEdata(7873.4895,0.2249,true,11301,108,false), [77,94] => AMEdata(7873.4895,0.2249,true,11301,108,false), -"Pt171" => AMEdata(7816.6017,0.4734,true,9238.6846,82.9815,true), [78,93] => AMEdata(7816.6017,0.4734,true,9238.6846,82.9815,true), -"Au171" => AMEdata(7754.1069,0.1211,true,11930,202,false), [79,92] => AMEdata(7754.1069,0.1211,true,11930,202,false), -"Hg171" => AMEdata(7686,2,false,10148,430,false), [80,91] => AMEdata(7686,2,false,10148,430,false), -"Gd172" => AMEdata(7972,2,false,4832,583,false), [64,108] => AMEdata(7972,2,false,4832,583,false), -"Tb172" => AMEdata(8006,3,false,3991,640,false), [65,107] => AMEdata(8006,3,false,3991,640,false), -"Dy172" => AMEdata(8049,2,false,5821,361,false), [66,106] => AMEdata(8049,2,false,5821,361,false), -"Ho172" => AMEdata(8066,1,false,5037,631,false), [67,105] => AMEdata(8066,1,false,5037,631,false), -"Er172" => AMEdata(8090.4052,0.0230,true,6836.0741,3.7847,true), [68,104] => AMEdata(8090.4052,0.0230,true,6836.0741,3.7847,true), -"Tm172" => AMEdata(8091.0367,0.0319,true,6234.6007,5.4536,true), [69,103] => AMEdata(8091.0367,0.0319,true,6234.6007,5.4536,true), -"Yb172" => AMEdata(8097.4295,0.0003,true,8019.9563,0.0167,true), [70,102] => AMEdata(8097.4295,0.0003,true,8019.9563,0.0167,true), -"Lu172" => AMEdata(8078.2334,0.0136,true,6978.9284,2.6282,true), [71,101] => AMEdata(8078.2334,0.0136,true,6978.9284,2.6282,true), -"Hf172" => AMEdata(8071.7439,0.1420,true,9042.1985,37.8230,true), [72,100] => AMEdata(8071.7439,0.1420,true,9042.1985,37.8230,true), -"Ta172" => AMEdata(8037.7056,0.1625,true,7681.0220,39.5199,true), [73,99] => AMEdata(8037.7056,0.1625,true,7681.0220,39.5199,true), -"W172" => AMEdata(8020.1757,0.1625,true,10082.4138,39.5199,true), [74,98] => AMEdata(8020.1757,0.1625,true,10082.4138,39.5199,true), -"Re172" => AMEdata(7971.8460,0.2068,true,8387.8718,45.2323,true), [75,97] => AMEdata(7971.8460,0.2068,true,8387.8718,45.2323,true), -"Os172" => AMEdata(7942.1626,0.0742,true,11017.7208,22.2681,true), [76,96] => AMEdata(7942.1626,0.0742,true,11017.7208,22.2681,true), -"Ir172" => AMEdata(7880.2637,0.1884,true,9038.6614,50.2948,true), [77,95] => AMEdata(7880.2637,0.1884,true,9038.6614,50.2948,true), -"Pt172" => AMEdata(7839.2460,0.0603,true,11711.4192,81.6129,true), [78,94] => AMEdata(7839.2460,0.0603,true,11711.4192,81.6129,true), -"Au172" => AMEdata(7766.1587,0.3265,true,9827.0255,59.8558,true), [79,93] => AMEdata(7766.1587,0.3265,true,9827.0255,59.8558,true), -"Hg172" => AMEdata(7713.6064,0.8725,true,12472,341,false), [80,92] => AMEdata(7713.6064,0.8725,true,12472,341,false), -"Tb173" => AMEdata(7988,3,false,4891,707,false), [65,108] => AMEdata(7988,3,false,4891,707,false), -"Dy173" => AMEdata(8026,2,false,4052,500,false), [66,107] => AMEdata(8026,2,false,4052,500,false), -"Ho173" => AMEdata(8054,2,false,5938,357,false), [67,106] => AMEdata(8054,2,false,5938,357,false), -"Er173" => AMEdata(8074,1,false,5243,196,false), [68,105] => AMEdata(8074,1,false,5243,196,false), -"Tm173" => AMEdata(8084.4633,0.0254,true,6953.8314,7.0289,true), [69,104] => AMEdata(8084.4633,0.0254,true,6953.8314,7.0289,true), -"Yb173" => AMEdata(8087.4276,0.0003,true,6367.0959,0.0152,true), [70,103] => AMEdata(8087.4276,0.0003,true,6367.0959,0.0152,true), -"Lu173" => AMEdata(8079.0312,0.0091,true,8216.2563,2.2361,true), [71,102] => AMEdata(8079.0312,0.0091,true,8216.2563,2.2361,true), -"Hf173" => AMEdata(8066.0164,0.1615,true,7080.8762,37.1167,true), [72,101] => AMEdata(8066.0164,0.1615,true,7080.8762,37.1167,true), -"Ta173" => AMEdata(8044.0650,0.1615,true,9137.8788,39.5199,true), [73,100] => AMEdata(8044.0650,0.1615,true,9137.8788,39.5199,true), -"W173" => AMEdata(8018.3337,0.1615,true,7701.5149,39.5199,true), [74,99] => AMEdata(8018.3337,0.1615,true,7701.5149,39.5199,true), -"Re173" => AMEdata(7983.9068,0.1615,true,10058.3492,45.2323,true), [75,98] => AMEdata(7983.9068,0.1615,true,10058.3492,45.2323,true), -"Os173" => AMEdata(7944.0341,0.0865,true,8265.9275,19.6626,true), [76,97] => AMEdata(7944.0341,0.0865,true,8265.9275,19.6626,true), -"Ir173" => AMEdata(7898.0680,0.0609,true,10960.4004,34.0740,true), [77,96] => AMEdata(7898.0680,0.0609,true,10960.4004,34.0740,true), -"Pt173" => AMEdata(7845.3856,0.3667,true,8901.4066,64.2690,true), [78,95] => AMEdata(7845.3856,0.3667,true,8901.4066,64.2690,true), -"Au173" => AMEdata(7788.2348,0.1317,true,11585.3243,60.6032,true), [79,94] => AMEdata(7788.2348,0.1317,true,11585.3243,60.6032,true), -"Hg173" => AMEdata(7725,1,false,9671,250,false), [80,93] => AMEdata(7725,1,false,9671,250,false), -"Tb174" => AMEdata(7963,3,false,3531,707,false), [65,109] => AMEdata(7963,3,false,3531,707,false), -"Dy174" => AMEdata(8011,3,false,5461,640,false), [66,108] => AMEdata(8011,3,false,5461,640,false), -"Ho174" => AMEdata(8034,2,false,4590,423,false), [67,107] => AMEdata(8034,2,false,4590,423,false), -"Er174" => AMEdata(8064,2,false,6367,357,false), [68,106] => AMEdata(8064,2,false,6367,357,false), -"Tm174" => AMEdata(8070.6432,0.2570,true,5679.7715,44.9373,true), [69,105] => AMEdata(8070.6432,0.2570,true,5679.7715,44.9373,true), -"Yb174" => AMEdata(8083.8481,0.0003,true,7464.6045,0.0126,true), [70,104] => AMEdata(8083.8481,0.0003,true,7464.6045,0.0126,true), -"Lu174" => AMEdata(8071.4540,0.0090,true,6760.5959,1.4143,true), [71,103] => AMEdata(8071.4540,0.0090,true,6760.5959,1.4143,true), -"Hf174" => AMEdata(8068.5341,0.0130,true,8504.1115,28.0360,true), [72,102] => AMEdata(8068.5341,0.0130,true,8504.1115,28.0360,true), -"Ta174" => AMEdata(8040.4528,0.1606,true,7415.5462,39.5199,true), [73,101] => AMEdata(8040.4528,0.1606,true,7415.5462,39.5199,true), -"W174" => AMEdata(8027.2572,0.1606,true,9571.0236,39.5199,true), [74,100] => AMEdata(8027.2572,0.1606,true,9571.0236,39.5199,true), -"Re174" => AMEdata(7985.0944,0.1606,true,8190.5493,39.5199,true), [75,99] => AMEdata(7985.0944,0.1606,true,8190.5493,39.5199,true), -"Os174" => AMEdata(7959.4618,0.0589,true,10628.4512,18.1318,true), [76,98] => AMEdata(7959.4618,0.0589,true,10628.4512,18.1318,true), -"Ir174" => AMEdata(7902.0377,0.0645,true,8588.7991,15.3963,true), [77,97] => AMEdata(7902.0377,0.0645,true,8588.7991,15.3963,true), -"Pt174" => AMEdata(7866.1143,0.0594,true,11452.1672,64.2677,true), [78,96] => AMEdata(7866.1143,0.0594,true,11452.1672,64.2677,true), -"Au174" => AMEdata(7797,1,false,9298,104,false), [79,95] => AMEdata(7797,1,false,9298,104,false), -"Hg174" => AMEdata(7749.7851,0.1104,true,12051,201,false), [80,94] => AMEdata(7749.7851,0.1104,true,12051,201,false), -"Dy175" => AMEdata(7986,3,false,3671,707,false), [66,109] => AMEdata(7986,3,false,3671,707,false), -"Ho175" => AMEdata(8019,2,false,5501,500,false), [67,108] => AMEdata(8019,2,false,5501,500,false), -"Er175" => AMEdata(8045,2,false,4774,499,false), [68,107] => AMEdata(8045,2,false,4774,499,false), -"Tm175" => AMEdata(8061.7673,0.2857,true,6517.3539,67.0821,true), [69,106] => AMEdata(8061.7673,0.2857,true,6517.3539,67.0821,true), -"Yb175" => AMEdata(8070.9253,0.0005,true,5822.3539,0.0700,true), [70,105] => AMEdata(8070.9253,0.0005,true,5822.3539,0.0700,true), -"Lu175" => AMEdata(8069.1412,0.0069,true,7666.7045,1.0001,true), [71,104] => AMEdata(8069.1412,0.0069,true,7666.7045,1.0001,true), -"Hf175" => AMEdata(8060.7625,0.0130,true,6708.4980,0.3832,true), [72,103] => AMEdata(8060.7625,0.0130,true,6708.4980,0.3832,true), -"Ta175" => AMEdata(8044.4456,0.1597,true,8739.1993,39.5199,true), [73,102] => AMEdata(8044.4456,0.1597,true,8739.1993,39.5199,true), -"W175" => AMEdata(8024.1130,0.1597,true,7477.0248,39.5199,true), [74,101] => AMEdata(8024.1130,0.1597,true,7477.0248,39.5199,true), -"Re175" => AMEdata(7994.8168,0.1597,true,9686.5288,39.5199,true), [75,100] => AMEdata(7994.8168,0.1597,true,9686.5288,39.5199,true), -"Os175" => AMEdata(7960.7294,0.0673,true,8181.2952,15.6047,true), [76,99] => AMEdata(7960.7294,0.0673,true,8181.2952,15.6047,true), -"Ir175" => AMEdata(7917.9112,0.0708,true,10679.8921,16.7121,true), [77,98] => AMEdata(7917.9112,0.0708,true,10679.8921,16.7121,true), -"Pt175" => AMEdata(7869.5216,0.1064,true,8462.3949,21.2920,true), [78,97] => AMEdata(7869.5216,0.1064,true,8462.3949,21.2920,true), -"Au175" => AMEdata(7817.5939,0.2204,true,11417,109,false), [79,96] => AMEdata(7817.5939,0.2204,true,11417,109,false), -"Hg175" => AMEdata(7759.2134,0.4633,true,9399.7437,83.3293,true), [80,95] => AMEdata(7759.2134,0.4633,true,9399.7437,83.3293,true), -"Dy176" => AMEdata(7969,3,false,4952,707,false), [66,110] => AMEdata(7969,3,false,4952,707,false), -"Ho176" => AMEdata(7997,3,false,4162,640,false), [67,109] => AMEdata(7997,3,false,4162,640,false), -"Er176" => AMEdata(8034,2,false,6050,566,false), [68,108] => AMEdata(8034,2,false,6050,566,false), -"Tm176" => AMEdata(8045.1214,0.5682,true,5132.0841,111.8034,true), [69,107] => AMEdata(8045.1214,0.5682,true,5132.0841,111.8034,true), -"Yb176" => AMEdata(8064.0853,0.0003,true,6867.0841,0.0717,true), [70,106] => AMEdata(8064.0853,0.0003,true,6867.0841,0.0717,true), -"Lu176" => AMEdata(8059.0209,0.0069,true,6287.9727,0.1498,true), [71,105] => AMEdata(8059.0209,0.0069,true,6287.9727,0.1498,true), -"Hf176" => AMEdata(8061.3604,0.0084,true,8165.9828,1.7801,true), [72,104] => AMEdata(8061.3604,0.0084,true,8165.9828,1.7801,true), -"Ta176" => AMEdata(8038.6706,0.1747,true,7028.0447,41.5430,true), [73,103] => AMEdata(8038.6706,0.1747,true,7028.0447,41.5430,true), -"W176" => AMEdata(8030.1131,0.1588,true,9080.1262,39.5199,true), [74,102] => AMEdata(8030.1131,0.1588,true,9080.1262,39.5199,true), -"Re176" => AMEdata(7993.9707,0.1588,true,7845.8965,39.5199,true), [75,101] => AMEdata(7993.9707,0.1588,true,7845.8965,39.5199,true), -"Os176" => AMEdata(7972.8681,0.0622,true,10097.1420,16.0700,true), [76,100] => AMEdata(7972.8681,0.0622,true,10097.1420,16.0700,true), -"Ir176" => AMEdata(7921.5522,0.0459,true,8558.7298,14.7900,true), [77,99] => AMEdata(7921.5522,0.0459,true,8558.7298,14.7900,true), -"Pt176" => AMEdata(7888.9934,0.0722,true,11296.5522,22.5392,true), [78,98] => AMEdata(7888.9934,0.0722,true,11296.5522,22.5392,true), -"Au176" => AMEdata(7825.3837,0.1885,true,9188.5985,50.8756,true), [79,97] => AMEdata(7825.3837,0.1885,true,9188.5985,50.8756,true), -"Hg176" => AMEdata(7782.6640,0.0632,true,11886.5139,81.8433,true), [80,96] => AMEdata(7782.6640,0.0632,true,11886.5139,81.8433,true), -"Tl176" => AMEdata(7707.9383,0.4719,true,NaN ,NaN ,true), [81,95] => AMEdata(7707.9383,0.4719,true,NaN ,NaN ,true), -"Ho177" => AMEdata(7980,3,false,4961,707,false), [67,110] => AMEdata(7980,3,false,4961,707,false), -"Er177" => AMEdata(8013,3,false,4299,643,false), [68,109] => AMEdata(8013,3,false,4299,643,false), -"Tm177" => AMEdata(8035,1,false,6270,224,false), [69,108] => AMEdata(8035,1,false,6270,224,false), -"Yb177" => AMEdata(8049.9741,0.0013,true,5566.4000,0.2200,true), [70,107] => AMEdata(8049.9741,0.0013,true,5566.4000,0.2200,true), -"Lu177" => AMEdata(8053.4495,0.0069,true,7072.8878,0.1559,true), [71,106] => AMEdata(8053.4495,0.0069,true,7072.8878,0.1559,true), -"Hf177" => AMEdata(8051.8365,0.0080,true,6375.6356,1.0181,true), [72,105] => AMEdata(8051.8365,0.0080,true,6375.6356,1.0181,true), -"Ta177" => AMEdata(8040.8289,0.0187,true,8420.6840,30.9175,true), [73,104] => AMEdata(8040.8289,0.0187,true,8420.6840,30.9175,true), -"W177" => AMEdata(8025.0359,0.1579,true,7131.4405,39.5199,true), [74,103] => AMEdata(8025.0359,0.1579,true,7131.4405,39.5199,true), -"Re177" => AMEdata(8001.2229,0.1579,true,9277.6029,39.5199,true), [75,102] => AMEdata(8001.2229,0.1579,true,9277.6029,39.5199,true), -"Os177" => AMEdata(7972.4371,0.0826,true,7896.5816,18.2530,true), [76,101] => AMEdata(7972.4371,0.0826,true,7896.5816,18.2530,true), -"Ir177" => AMEdata(7934.6328,0.1116,true,10236.8200,21.3501,true), [77,100] => AMEdata(7934.6328,0.1116,true,10236.8200,21.3501,true), -"Pt177" => AMEdata(7892.4896,0.0847,true,8507.8361,19.6499,true), [78,99] => AMEdata(7892.4896,0.0847,true,8507.8361,19.6499,true), -"Au177" => AMEdata(7843.8623,0.0563,true,11096.0874,34.6493,true), [79,98] => AMEdata(7843.8623,0.0563,true,11096.0874,34.6493,true), -"Hg177" => AMEdata(7789.8947,0.4787,true,9062.5022,85.4432,true), [80,97] => AMEdata(7789.8947,0.4787,true,9062.5022,85.4432,true), -"Tl177" => AMEdata(7732.1655,0.1222,true,11996.1492,85.8281,true), [81,96] => AMEdata(7732.1655,0.1222,true,11996.1492,85.8281,true), -"Ho178" => AMEdata(7957,3,false,3922,707,false), [67,111] => AMEdata(7957,3,false,3922,707,false), -"Er178" => AMEdata(7999,3,false,5473,780,false), [68,110] => AMEdata(7999,3,false,5473,780,false), -"Tm178" => AMEdata(8017,2,false,4742,361,false), [69,109] => AMEdata(8017,2,false,4742,361,false), -"Yb178" => AMEdata(8042.7386,0.0370,true,6762.0528,6.5913,true), [70,108] => AMEdata(8042.7386,0.0370,true,6762.0528,6.5913,true), -"Lu178" => AMEdata(8042.0554,0.0127,true,6025.2959,1.8931,true), [71,107] => AMEdata(8042.0554,0.0127,true,6025.2959,1.8931,true), -"Hf178" => AMEdata(8049.4438,0.0080,true,7625.9385,0.1767,true), [72,106] => AMEdata(8049.4438,0.0080,true,7625.9385,0.1767,true), -"Ta178" => AMEdata(8035,0,false,6955,52,false), [73,105] => AMEdata(8035,0,false,6955,52,false), -"W178" => AMEdata(8029.2584,0.0854,true,8776.6529,31.8106,true), [74,104] => AMEdata(8029.2584,0.0854,true,8776.6529,31.8106,true), -"Re178" => AMEdata(7998.1576,0.1570,true,7455.6005,39.5199,true), [75,103] => AMEdata(7998.1576,0.1570,true,7455.6005,39.5199,true), -"Os178" => AMEdata(7981.9128,0.0766,true,9659.1133,19.9789,true), [76,102] => AMEdata(7981.9128,0.0766,true,9659.1133,19.9789,true), -"Ir178" => AMEdata(7936.5630,0.1057,true,8278.2073,27.2887,true), [77,101] => AMEdata(7936.5630,0.1057,true,8278.2073,27.2887,true), -"Pt178" => AMEdata(7908.2530,0.0569,true,10698.3671,18.0874,true), [78,100] => AMEdata(7908.2530,0.0569,true,10698.3671,18.0874,true), -"Au178" => AMEdata(7849.3946,0.0576,true,8828.6107,14.2948,true), [79,99] => AMEdata(7849.3946,0.0576,true,8828.6107,14.2948,true), -"Hg178" => AMEdata(7811.3607,0.0604,true,11610.8410,85.4016,true), [80,98] => AMEdata(7811.3607,0.0604,true,11610.8410,85.4016,true), -"Tl178" => AMEdata(7741,1,false,9344,104,false), [81,97] => AMEdata(7741,1,false,9344,104,false), -"Pb178" => AMEdata(7690.8359,0.1302,true,NaN ,NaN ,true), [82,96] => AMEdata(7690.8359,0.1302,true,NaN ,NaN ,true), -"Er179" => AMEdata(7976,3,false,3891,778,false), [68,111] => AMEdata(7976,3,false,3891,778,false), -"Tm179" => AMEdata(8004,2,false,5731,500,false), [69,110] => AMEdata(8004,2,false,5731,500,false), -"Yb179" => AMEdata(8026,1,false,5034,200,false), [70,109] => AMEdata(8026,1,false,5034,200,false), -"Lu179" => AMEdata(8035.0744,0.0288,true,6792.4505,5.3481,true), [71,108] => AMEdata(8035.0744,0.0288,true,6792.4505,5.3481,true), -"Hf179" => AMEdata(8038.5474,0.0079,true,6098.9886,0.0768,true), [72,107] => AMEdata(8038.5474,0.0079,true,6098.9886,0.0768,true), -"Ta179" => AMEdata(8033.5869,0.0082,true,7830,52,false), [73,106] => AMEdata(8033.5869,0.0082,true,7830,52,false), -"W179" => AMEdata(8023.2821,0.0814,true,6959.4991,20.9681,true), [74,105] => AMEdata(8023.2821,0.0814,true,6959.4991,20.9681,true), -"Re179" => AMEdata(8003.7666,0.1376,true,9002.1726,37.2557,true), [75,104] => AMEdata(8003.7666,0.1376,true,9002.1726,37.2557,true), -"Os179" => AMEdata(7979.4844,0.0866,true,7547.2123,20.6409,true), [76,103] => AMEdata(7979.4844,0.0866,true,7547.2123,20.6409,true), -"Ir179" => AMEdata(7947.5248,0.0546,true,9898.7236,21.2058,true), [77,102] => AMEdata(7947.5248,0.0546,true,9898.7236,21.2058,true), -"Pt179" => AMEdata(7910.6759,0.0446,true,8341.9598,12.8834,true), [78,101] => AMEdata(7910.6759,0.0446,true,8341.9598,12.8834,true), -"Au179" => AMEdata(7865.6374,0.0653,true,10756.8609,15.5491,true), [79,100] => AMEdata(7865.6374,0.0653,true,10756.8609,15.5491,true), -"Hg179" => AMEdata(7816.2631,0.1571,true,8688.8960,30.1081,true), [80,99] => AMEdata(7816.2631,0.1571,true,8688.8960,30.1081,true), -"Tl179" => AMEdata(7763.4942,0.2159,true,11728,109,false), [81,98] => AMEdata(7763.4942,0.2159,true,11728,109,false), -"Pb179" => AMEdata(7701.4630,0.4538,true,9593.0809,84.4733,true), [82,97] => AMEdata(7701.4630,0.4538,true,9593.0809,84.4733,true), -"Er180" => AMEdata(7960,3,false,5172,707,false), [68,112] => AMEdata(7960,3,false,5172,707,false), -"Tm180" => AMEdata(7983,2,false,4341,565,false), [69,111] => AMEdata(7983,2,false,4341,565,false), -"Yb180" => AMEdata(8016,2,false,6152,361,false), [70,110] => AMEdata(8016,2,false,6152,361,false), -"Lu180" => AMEdata(8022.0394,0.3929,true,5688.7810,70.8918,true), [71,109] => AMEdata(8022.0394,0.3929,true,5688.7810,70.8918,true), -"Hf180" => AMEdata(8034.9319,0.0079,true,7387.7579,0.1510,true), [72,108] => AMEdata(8034.9319,0.0079,true,7387.7579,0.1510,true), -"Ta180" => AMEdata(8025.8864,0.0115,true,6647.4927,2.3685,true), [73,107] => AMEdata(8025.8864,0.0115,true,6647.4927,2.3685,true), -"W180" => AMEdata(8025.4434,0.0080,true,8412.3142,14.5110,true), [74,106] => AMEdata(8025.4434,0.0080,true,8412.3142,14.5110,true), -"Re180" => AMEdata(7999.9922,0.1188,true,7324.3695,32.6296,true), [75,105] => AMEdata(7999.9922,0.1188,true,7324.3695,32.6296,true), -"Os180" => AMEdata(7987.4171,0.0873,true,9407.3783,22.0808,true), [76,104] => AMEdata(7987.4171,0.0873,true,9407.3783,22.0808,true), -"Ir180" => AMEdata(7947.6337,0.1206,true,7967.1286,23.8040,true), [77,103] => AMEdata(7947.6337,0.1206,true,7967.1286,23.8040,true), -"Pt180" => AMEdata(7923.5781,0.0558,true,10233.0660,12.8184,true), [78,102] => AMEdata(7923.5781,0.0558,true,10233.0660,12.8184,true), -"Au180" => AMEdata(7870.3194,0.0264,true,8708.3926,12.6266,true), [79,101] => AMEdata(7870.3194,0.0264,true,8708.3926,12.6266,true), -"Hg180" => AMEdata(7836.1111,0.0702,true,11388.9076,30.8233,true), [80,100] => AMEdata(7836.1111,0.0702,true,11388.9076,30.8233,true), -"Tl180" => AMEdata(7771.4310,0.3884,true,9192.1244,79.8899,true), [81,99] => AMEdata(7771.4310,0.3884,true,9192.1244,79.8899,true), -"Pb180" => AMEdata(7725.6993,0.0689,true,12063.9949,82.1697,true), [82,98] => AMEdata(7725.6993,0.0689,true,12063.9949,82.1697,true), -"Tm181" => AMEdata(7969,3,false,5341,640,false), [69,112] => AMEdata(7969,3,false,5341,640,false), -"Yb181" => AMEdata(7996,2,false,4439,423,false), [70,111] => AMEdata(7996,2,false,4439,423,false), -"Lu181" => AMEdata(8011.9301,0.6948,true,6192.2565,144.2758,true), [71,110] => AMEdata(8011.9301,0.6948,true,6192.2565,144.2758,true), -"Hf181" => AMEdata(8022.0030,0.0079,true,5694.8000,0.0700,true), [72,109] => AMEdata(8022.0030,0.0079,true,5694.8000,0.0700,true), -"Ta181" => AMEdata(8023.4050,0.0087,true,7576.7514,1.3379,true), [73,108] => AMEdata(8023.4050,0.0087,true,7576.7514,1.3379,true), -"W181" => AMEdata(8017.9494,0.0080,true,6669.0200,0.1600,true), [74,107] => AMEdata(8017.9494,0.0080,true,6669.0200,0.1600,true), -"Re181" => AMEdata(8004.1434,0.0693,true,8751.3662,24.8010,true), [75,106] => AMEdata(8004.1434,0.0693,true,8751.3662,24.8010,true), -"Os181" => AMEdata(7983.4263,0.1400,true,7265.0883,29.8198,true), [76,105] => AMEdata(7983.4263,0.1400,true,7265.0883,29.8198,true), -"Ir181" => AMEdata(7956.5242,0.0290,true,9556.8234,22.3311,true), [77,104] => AMEdata(7956.5242,0.0290,true,9556.8234,22.3311,true), -"Pt181" => AMEdata(7924.1271,0.0756,true,8022.9401,16.9751,true), [78,103] => AMEdata(7924.1271,0.0756,true,8022.9401,16.9751,true), -"Au181" => AMEdata(7883.8359,0.1104,true,10316.8116,20.5350,true), [79,102] => AMEdata(7883.8359,0.1104,true,10316.8116,20.5350,true), -"Hg181" => AMEdata(7839.6792,0.0850,true,8481.9320,19.9092,true), [80,101] => AMEdata(7839.6792,0.0850,true,8481.9320,19.9092,true), -"Tl181" => AMEdata(7791.9183,0.0503,true,11479.6290,70.5067,true), [81,100] => AMEdata(7791.9183,0.0503,true,11479.6290,70.5067,true), -"Pb181" => AMEdata(7734.0704,0.4698,true,9240.8804,85.9305,true), [82,99] => AMEdata(7734.0704,0.4698,true,9240.8804,85.9305,true), -"Tm182" => AMEdata(7948,3,false,4122,707,false), [69,113] => AMEdata(7948,3,false,4122,707,false), -"Yb182" => AMEdata(7984,2,false,5883,499,false), [70,112] => AMEdata(7984,2,false,5883,499,false), -"Lu182" => AMEdata(7996,1,false,5044,236,false), [71,111] => AMEdata(7996,1,false,5044,236,false), -"Hf182" => AMEdata(8014.8381,0.0339,true,6717.9963,6.0004,true), [72,110] => AMEdata(8014.8381,0.0339,true,6717.9963,6.0004,true), -"Ta182" => AMEdata(8012.6332,0.0087,true,6062.9387,0.1052,true), [73,109] => AMEdata(8012.6332,0.0087,true,6062.9387,0.1052,true), -"W182" => AMEdata(8018.3096,0.0041,true,8083.5172,1.5934,true), [74,108] => AMEdata(8018.3096,0.0041,true,8083.5172,1.5934,true), -"Re182" => AMEdata(7998.6264,0.5603,true,7000.0503,102.7485,true), [75,107] => AMEdata(7998.6264,0.5603,true,7000.0503,102.7485,true), -"Os182" => AMEdata(7989.7287,0.1195,true,9130.4592,33.3901,true), [76,106] => AMEdata(7989.7287,0.1195,true,9130.4592,33.3901,true), -"Ir182" => AMEdata(7954.8948,0.1152,true,7659.9654,21.6133,true), [77,105] => AMEdata(7954.8948,0.1152,true,7659.9654,21.6133,true), -"Pt182" => AMEdata(7934.7541,0.0719,true,9858.2413,18.9377,true), [78,104] => AMEdata(7934.7541,0.0719,true,9858.2413,18.9377,true), -"Au182" => AMEdata(7887.2442,0.1031,true,8504.1540,27.4066,true), [79,103] => AMEdata(7887.2442,0.1031,true,8504.1540,27.4066,true), -"Hg182" => AMEdata(7856.9726,0.0538,true,10987.0761,18.2285,true), [80,102] => AMEdata(7856.9726,0.0538,true,10987.0761,18.2285,true), -"Tl182" => AMEdata(7796.3571,0.0658,true,8599.7820,15.0426,true), [81,101] => AMEdata(7796.3571,0.0658,true,8599.7820,15.0426,true), -"Pb182" => AMEdata(7756.3296,0.0664,true,11785.2436,85.8910,true), [82,100] => AMEdata(7756.3296,0.0664,true,11785.2436,85.8910,true), -"Yb183" => AMEdata(7963,2,false,4171,565,false), [70,113] => AMEdata(7963,2,false,4171,565,false), -"Lu183" => AMEdata(7984.8125,0.4378,true,6017,216,false), [71,112] => AMEdata(7984.8125,0.4378,true,6017,216,false), -"Hf183" => AMEdata(8000.0315,0.1642,true,5305.2286,30.6556,true), [72,111] => AMEdata(8000.0315,0.1642,true,5305.2286,30.6556,true), -"Ta183" => AMEdata(8006.7400,0.0087,true,6934.1800,0.2000,true), [73,110] => AMEdata(8006.7400,0.0087,true,6934.1800,0.2000,true), -"W183" => AMEdata(8008.3234,0.0041,true,6190.8368,0.0400,true), [74,109] => AMEdata(8008.3234,0.0041,true,6190.8368,0.0400,true), -"Re183" => AMEdata(8001.0101,0.0439,true,8434.8368,102.2937,true), [75,108] => AMEdata(8001.0101,0.0439,true,8434.8368,102.2937,true), -"Os183" => AMEdata(7985.0087,0.2720,true,7125.9689,54.3118,true), [76,107] => AMEdata(7985.0087,0.2720,true,7125.9689,54.3118,true), -"Ir183" => AMEdata(7961.8176,0.1348,true,9221.7740,32.3779,true), [77,106] => AMEdata(7961.8176,0.1348,true,9221.7740,32.3779,true), -"Pt183" => AMEdata(7933.3406,0.0777,true,7676.0944,19.3215,true), [78,105] => AMEdata(7933.3406,0.0777,true,7676.0944,19.3215,true), -"Au183" => AMEdata(7898.5644,0.0515,true,9958.8299,20.9972,true), [79,104] => AMEdata(7898.5644,0.0515,true,9958.8299,20.9972,true), -"Hg183" => AMEdata(7859.3885,0.0387,true,8299.0882,12.0696,true), [80,103] => AMEdata(7859.3885,0.0387,true,8299.0882,12.0696,true), -"Tl183" => AMEdata(7815.6741,0.0510,true,11331.3663,15.1824,true), [81,102] => AMEdata(7815.6741,0.0510,true,11331.3663,15.1824,true), -"Pb183" => AMEdata(7762.1790,0.1584,true,8826.7695,31.3983,true), [82,101] => AMEdata(7762.1790,0.1584,true,8826.7695,31.3983,true), -"Yb184" => AMEdata(7951,3,false,5672,642,false), [70,114] => AMEdata(7951,3,false,5672,642,false), -"Lu184" => AMEdata(7967,1,false,4656,216,false), [71,113] => AMEdata(7967,1,false,4656,216,false), -"Hf184" => AMEdata(7990.7228,0.2158,true,6287.2242,49.7833,true), [72,112] => AMEdata(7990.7228,0.2158,true,6287.2242,49.7833,true), -"Ta184" => AMEdata(7993.7535,0.1414,true,5617.2242,26.0457,true), [73,111] => AMEdata(7993.7535,0.1414,true,5617.2242,26.0457,true), -"W184" => AMEdata(8005.0777,0.0040,true,7411.1081,0.1293,true), [74,110] => AMEdata(8005.0777,0.0040,true,7411.1081,0.1293,true), -"Re184" => AMEdata(7992.7517,0.0232,true,6481.4748,9.0351,true), [75,109] => AMEdata(7992.7517,0.0232,true,6481.4748,9.0351,true), -"Os184" => AMEdata(7988.6778,0.0045,true,8660.1235,49.7754,true), [76,108] => AMEdata(7988.6778,0.0045,true,8660.1235,49.7754,true), -"Ir184" => AMEdata(7959.1992,0.1519,true,7480.0349,37.2775,true), [77,107] => AMEdata(7959.1992,0.1519,true,7480.0349,37.2775,true), -"Pt184" => AMEdata(7942.5649,0.0801,true,9630.6078,20.4795,true), [78,106] => AMEdata(7942.5649,0.0801,true,9630.6078,20.4795,true), -"Au184" => AMEdata(7900.1947,0.1211,true,8198.5445,24.1860,true), [79,105] => AMEdata(7900.1947,0.1211,true,8198.5445,24.1860,true), -"Hg184" => AMEdata(7874.3454,0.0518,true,10611.4498,11.8630,true), [80,104] => AMEdata(7874.3454,0.0518,true,10611.4498,11.8630,true), -"Tl184" => AMEdata(7818.6727,0.0544,true,8367.4118,13.6860,true), [81,103] => AMEdata(7818.6727,0.0544,true,8367.4118,13.6860,true), -"Pb184" => AMEdata(7782.7264,0.0696,true,11542.8964,31.6715,true), [82,102] => AMEdata(7782.7264,0.0696,true,11542.8964,31.6715,true), -"Bi184" => AMEdata(7712,1,false,NaN ,NaN ,true), [83,101] => AMEdata(7712,1,false,NaN ,NaN ,true), -"Yb185" => AMEdata(7929,3,false,3951,709,false), [70,115] => AMEdata(7929,3,false,3951,709,false), -"Lu185" => AMEdata(7955,2,false,5731,361,false), [71,114] => AMEdata(7955,2,false,5731,361,false), -"Hf185" => AMEdata(7973.9711,0.3474,true,4891.6698,75.5485,true), [72,113] => AMEdata(7973.9711,0.3474,true,4891.6698,75.5485,true), -"Ta185" => AMEdata(7986.3615,0.0765,true,6626.2364,29.5973,true), [73,112] => AMEdata(7986.3615,0.0765,true,6626.2364,29.5973,true), -"W185" => AMEdata(7992.9083,0.0040,true,5753.7364,0.0500,true), [74,111] => AMEdata(7992.9083,0.0040,true,5753.7364,0.0500,true), -"Re185" => AMEdata(7991.0101,0.0044,true,7670.5462,4.0918,true), [75,110] => AMEdata(7991.0101,0.0044,true,7670.5462,4.0918,true), -"Os185" => AMEdata(7981.3047,0.0045,true,6624.6609,0.2732,true), [76,109] => AMEdata(7981.3047,0.0045,true,6624.6609,0.2732,true), -"Ir185" => AMEdata(7963.7226,0.1511,true,8796.0205,39.5199,true), [77,108] => AMEdata(7963.7226,0.1511,true,8796.0205,39.5199,true), -"Pt185" => AMEdata(7939.7779,0.1396,true,7426.9756,29.7435,true), [78,107] => AMEdata(7939.7779,0.1396,true,7426.9756,29.7435,true), -"Au185" => AMEdata(7909.4410,0.0141,true,9610.7538,22.4269,true), [79,106] => AMEdata(7909.4410,0.0141,true,9610.7538,22.4269,true), -"Hg185" => AMEdata(7874.5391,0.0737,true,7910.1818,16.6323,true), [80,105] => AMEdata(7874.5391,0.0737,true,7910.1818,16.6323,true), -"Tl185" => AMEdata(7835.5756,0.1118,true,10945.7077,22.9704,true), [81,104] => AMEdata(7835.5756,0.1118,true,10945.7077,22.9704,true), -"Pb185" => AMEdata(7786.9330,0.0874,true,8560.9432,20.6247,true), [82,103] => AMEdata(7786.9330,0.0874,true,8560.9432,20.6247,true), -"Bi185" => AMEdata(7732,0,false,11562,147,false), [83,102] => AMEdata(7732,0,false,11562,147,false), -"Lu186" => AMEdata(7936,2,false,4431,500,false), [71,115] => AMEdata(7936,2,false,4431,500,false), -"Hf186" => AMEdata(7964.3032,0.2754,true,6175.7276,82.1935,true), [72,114] => AMEdata(7964.3032,0.2754,true,6175.7276,82.1935,true), -"Ta186" => AMEdata(7971.8357,0.3226,true,5284.5492,61.6550,true), [73,113] => AMEdata(7971.8357,0.3226,true,5284.5492,61.6550,true), -"W186" => AMEdata(7988.6026,0.0065,true,7192.0492,1.1575,true), [74,112] => AMEdata(7988.6026,0.0065,true,7192.0492,1.1575,true), -"Re186" => AMEdata(7981.2713,0.0044,true,6179.5909,0.0500,true), [75,111] => AMEdata(7981.2713,0.0044,true,6179.5909,0.0500,true), -"Os186" => AMEdata(7982.8324,0.0041,true,8265.4416,0.8785,true), [76,110] => AMEdata(7982.8324,0.0041,true,8265.4416,0.8785,true), -"Ir186" => AMEdata(7958.0473,0.0888,true,6908.1108,32.4655,true), [77,109] => AMEdata(7958.0473,0.0888,true,6908.1108,32.4655,true), -"Pt186" => AMEdata(7946.8094,0.1169,true,9247.6215,33.7663,true), [78,108] => AMEdata(7946.8094,0.1169,true,9247.6215,33.7663,true), -"Au186" => AMEdata(7909.5409,0.1127,true,7928.0243,21.1288,true), [79,107] => AMEdata(7909.5409,0.1127,true,7928.0243,21.1288,true), -"Hg186" => AMEdata(7888.2605,0.0626,true,10426.7261,17.9289,true), [80,106] => AMEdata(7888.2605,0.0626,true,10426.7261,17.9289,true), -"Tl186" => AMEdata(7837.5161,0.1116,true,8196.5133,29.2915,true), [81,105] => AMEdata(7837.5161,0.1116,true,8196.5133,29.2915,true), -"Pb186" => AMEdata(7805.3420,0.0592,true,11211.0039,19.5580,true), [82,104] => AMEdata(7805.3420,0.0592,true,11211.0039,19.5580,true), -"Bi186" => AMEdata(7739.1175,0.0911,true,8981,83,false), [83,103] => AMEdata(7739.1175,0.0911,true,8981,83,false), -"Po186" => AMEdata(7695.9488,0.0983,true,NaN ,NaN ,true), [84,102] => AMEdata(7695.9488,0.0983,true,NaN ,NaN ,true), -"Lu187" => AMEdata(7923,2,false,5521,565,false), [71,116] => AMEdata(7923,2,false,5521,565,false), -"Hf187" => AMEdata(7947,1,false,4647,207,false), [72,115] => AMEdata(7947,1,false,4647,207,false), -"Ta187" => AMEdata(7963.2123,0.2989,true,6359.2658,82.0069,true), [73,114] => AMEdata(7963.2123,0.2989,true,6359.2658,82.0069,true), -"W187" => AMEdata(7975.1168,0.0065,true,5466.7595,0.0407,true), [74,113] => AMEdata(7975.1168,0.0065,true,5466.7595,0.0407,true), -"Re187" => AMEdata(7977.9519,0.0039,true,7360.5462,0.8620,true), [75,112] => AMEdata(7977.9519,0.0039,true,7360.5462,0.8620,true), -"Os187" => AMEdata(7973.7814,0.0039,true,6290.3015,0.5218,true), [76,111] => AMEdata(7973.7814,0.0039,true,6290.3015,0.5218,true), -"Ir187" => AMEdata(7960.6692,0.1494,true,8448.3443,32.4655,true), [77,110] => AMEdata(7960.6692,0.1494,true,8448.3443,32.4655,true), -"Pt187" => AMEdata(7941.1699,0.1287,true,6892.2322,32.4361,true), [78,109] => AMEdata(7941.1699,0.1287,true,6892.2322,32.4361,true), -"Au187" => AMEdata(7917.4323,0.1203,true,9385.2424,30.7543,true), [79,108] => AMEdata(7917.4323,0.1203,true,9385.2424,30.7543,true), -"Hg187" => AMEdata(7886.9905,0.0688,true,7650.7682,17.3393,true), [80,107] => AMEdata(7886.9905,0.0688,true,7650.7682,17.3393,true), -"Tl187" => AMEdata(7852.4650,0.0430,true,10632.9702,22.2567,true), [81,106] => AMEdata(7852.4650,0.0430,true,10632.9702,22.2567,true), -"Pb187" => AMEdata(7808.4010,0.0272,true,8377.3759,12.1202,true), [82,105] => AMEdata(7808.4010,0.0272,true,8377.3759,12.1202,true), -"Bi187" => AMEdata(7758.2083,0.0535,true,11309.0961,19.6856,true), [83,104] => AMEdata(7758.2083,0.0535,true,11309.0961,19.6856,true), -"Po187" => AMEdata(7704.7889,0.1745,true,9349.0408,37.4015,true), [84,103] => AMEdata(7704.7889,0.1745,true,9349.0408,37.4015,true), -"Lu188" => AMEdata(7903,2,false,4122,565,false), [71,117] => AMEdata(7903,2,false,4122,565,false), -"Hf188" => AMEdata(7936,2,false,5901,361,false), [72,116] => AMEdata(7936,2,false,5901,361,false), -"Ta188" => AMEdata(7948,1,false,5086,208,false), [73,115] => AMEdata(7948,1,false,5086,208,false), -"W188" => AMEdata(7969.0532,0.0164,true,6835.1547,3.2032,true), [74,114] => AMEdata(7969.0532,0.0164,true,6835.1547,3.2032,true), -"Re188" => AMEdata(7966.7481,0.0039,true,5871.6500,0.0400,true), [75,113] => AMEdata(7966.7481,0.0039,true,5871.6500,0.0400,true), -"Os188" => AMEdata(7973.8656,0.0039,true,7989.6042,0.1466,true), [76,112] => AMEdata(7973.8656,0.0039,true,7989.6042,0.1466,true), -"Ir188" => AMEdata(7954.8512,0.0501,true,6866.8969,29.4909,true), [77,111] => AMEdata(7954.8512,0.0501,true,6866.8969,29.4909,true), -"Pt188" => AMEdata(7947.9027,0.0282,true,9206.9261,24.6450,true), [78,110] => AMEdata(7947.9027,0.0282,true,9206.9261,24.6450,true), -"Au188" => AMEdata(7914.7537,0.0144,true,7413.8524,22.6606,true), [79,109] => AMEdata(7914.7537,0.0144,true,7413.8524,22.6606,true), -"Hg188" => AMEdata(7899.0340,0.0361,true,10151.1602,14.5381,true), [80,108] => AMEdata(7899.0340,0.0361,true,10151.1602,14.5381,true), -"Tl188" => AMEdata(7853.0537,0.1591,true,7963.1287,30.9680,true), [81,107] => AMEdata(7853.0537,0.1591,true,7963.1287,30.9680,true), -"Pb188" => AMEdata(7824.8211,0.0539,true,10895.3873,11.3275,true), [82,106] => AMEdata(7824.8211,0.0539,true,10895.3873,11.3275,true), -"Bi188" => AMEdata(7764.1904,0.0595,true,8882.8431,15.0024,true), [83,105] => AMEdata(7764.1904,0.0595,true,8882.8431,15.0024,true), -"Po188" => AMEdata(7724.6544,0.1062,true,11439.5036,38.2491,true), [84,104] => AMEdata(7724.6544,0.1062,true,11439.5036,38.2491,true), -"Hf189" => AMEdata(7917,2,false,4392,424,false), [72,117] => AMEdata(7917,2,false,4392,424,false), -"Ta189" => AMEdata(7938,1,false,6121,283,false), [73,116] => AMEdata(7938,1,false,6121,283,false), -"W189" => AMEdata(7954,1,false,5213,200,false), [74,115] => AMEdata(7954,1,false,5213,200,false), -"Re189" => AMEdata(7961.8105,0.0433,true,7033.5345,8.1793,true), [75,114] => AMEdata(7961.8105,0.0433,true,7033.5345,8.1793,true), -"Os189" => AMEdata(7963.0029,0.0035,true,5920.8185,0.4479,true), [76,113] => AMEdata(7963.0029,0.0035,true,5920.8185,0.4479,true), -"Ir189" => AMEdata(7956.0214,0.0665,true,8176.0148,15.6983,true), [77,112] => AMEdata(7956.0214,0.0665,true,8176.0148,15.6983,true), -"Pt189" => AMEdata(7941.4045,0.0534,true,6719.7538,11.3788,true), [78,111] => AMEdata(7941.4045,0.0534,true,6719.7538,11.3788,true), -"Au189" => AMEdata(7921.9876,0.1063,true,9281.9615,20.2621,true), [79,110] => AMEdata(7921.9876,0.1063,true,9281.9615,20.2621,true), -"Hg189" => AMEdata(7896.9192,0.1669,true,7499.3450,32.2721,true), [80,109] => AMEdata(7896.9192,0.1669,true,7499.3450,32.2721,true), -"Tl189" => AMEdata(7866.2704,0.0443,true,10351.0207,31.0525,true), [81,108] => AMEdata(7866.2704,0.0443,true,10351.0207,31.0525,true), -"Pb189" => AMEdata(7826.2999,0.0744,true,8104.3129,17.3195,true), [82,107] => AMEdata(7826.2999,0.0744,true,8104.3129,17.3195,true), -"Bi189" => AMEdata(7780.9999,0.1103,true,10941.1815,23.6588,true), [83,106] => AMEdata(7780.9999,0.1103,true,10941.1815,23.6588,true), -"Po189" => AMEdata(7731.1321,0.1167,true,8948.9360,29.7538,true), [84,105] => AMEdata(7731.1321,0.1167,true,8948.9360,29.7538,true), -"Hf190" => AMEdata(7905,2,false,5721,500,false), [72,118] => AMEdata(7905,2,false,5721,500,false), -"Ta190" => AMEdata(7922,1,false,4832,283,false), [73,117] => AMEdata(7922,1,false,4832,283,false), -"W190" => AMEdata(7947.5031,0.1863,true,6631,203,false), [74,116] => AMEdata(7947.5031,0.1863,true,6631,203,false), -"Re190" => AMEdata(7949.7759,0.0256,true,5675.2360,9.4645,true), [75,115] => AMEdata(7949.7759,0.0256,true,5675.2360,9.4645,true), -"Os190" => AMEdata(7962.1047,0.0034,true,7792.3416,0.1873,true), [76,114] => AMEdata(7962.1047,0.0034,true,7792.3416,0.1873,true), -"Ir190" => AMEdata(7947.7017,0.0072,true,6375.2802,12.5472,true), [77,113] => AMEdata(7947.7017,0.0072,true,6375.2802,12.5472,true), -"Pt190" => AMEdata(7946.4941,0.0035,true,8908.4165,10.0704,true), [78,112] => AMEdata(7946.4941,0.0035,true,8908.4165,10.0704,true), -"Au190" => AMEdata(7918.8345,0.0181,true,7322.8999,20.3748,true), [79,111] => AMEdata(7918.8345,0.0181,true,7322.8999,20.3748,true), -"Hg190" => AMEdata(7907.0174,0.0837,true,9815.5649,35.3246,true), [80,110] => AMEdata(7907.0174,0.0837,true,9815.5649,35.3246,true), -"Tl190" => AMEdata(7866.0345,0.0382,true,7821.4484,11.0726,true), [81,109] => AMEdata(7866.0345,0.0382,true,7821.4484,11.0726,true), -"Pb190" => AMEdata(7841.1294,0.0659,true,10643.9057,18.8163,true), [82,108] => AMEdata(7841.1294,0.0659,true,10643.9057,18.8163,true), -"Bi190" => AMEdata(7785.3239,0.1104,true,8602.5599,29.5741,true), [83,107] => AMEdata(7785.3239,0.1104,true,8602.5599,29.5741,true), -"Po190" => AMEdata(7749.4526,0.0693,true,11212.0306,25.6845,true), [84,106] => AMEdata(7749.4526,0.0693,true,11212.0306,25.6845,true), -"Ta191" => AMEdata(7911,2,false,5871,361,false), [73,118] => AMEdata(7911,2,false,5871,361,false), -"W191" => AMEdata(7931.4359,0.2195,true,4878.6619,54.8595,true), [74,117] => AMEdata(7931.4359,0.2195,true,4878.6619,54.8595,true), -"Re191" => AMEdata(7943.9588,0.0537,true,6838.7114,10.8390,true), [75,116] => AMEdata(7943.9588,0.0537,true,6838.7114,10.8390,true), -"Os191" => AMEdata(7950.5687,0.0035,true,5758.7319,0.1094,true), [76,115] => AMEdata(7950.5687,0.0035,true,5758.7319,0.1094,true), -"Ir191" => AMEdata(7948.1144,0.0069,true,8026.5301,0.4000,true), [77,114] => AMEdata(7948.1144,0.0069,true,8026.5301,0.4000,true), -"Pt191" => AMEdata(7938.7279,0.0216,true,6463.1505,4.0742,true), [78,113] => AMEdata(7938.7279,0.0216,true,6463.1505,4.0742,true), -"Au191" => AMEdata(7924.6819,0.0258,true,9035.6885,6.0119,true), [79,112] => AMEdata(7924.6819,0.0258,true,9035.6885,6.0119,true), -"Hg191" => AMEdata(7903.8002,0.1167,true,7292.5419,27.3481,true), [80,111] => AMEdata(7903.8002,0.1167,true,7292.5419,27.3481,true), -"Tl191" => AMEdata(7877.1445,0.0385,true,9988.0331,10.3244,true), [81,110] => AMEdata(7877.1445,0.0385,true,9988.0331,10.3244,true), -"Pb191" => AMEdata(7841.6782,0.0346,true,7945.9547,14.1540,true), [82,109] => AMEdata(7841.6782,0.0346,true,7945.9547,14.1540,true), -"Bi191" => AMEdata(7800.6613,0.0392,true,10714.7638,22.2692,true), [83,108] => AMEdata(7800.6613,0.0392,true,10714.7638,22.2692,true), -"Po191" => AMEdata(7753.7871,0.0372,true,8577.3408,14.9525,true), [84,107] => AMEdata(7753.7871,0.0372,true,8577.3408,14.9525,true), -"At191" => AMEdata(7702.9233,0.0843,true,NaN ,NaN ,true), [85,106] => AMEdata(7702.9233,0.0843,true,NaN ,NaN ,true), -"Ta192" => AMEdata(7894,2,false,4652,500,false), [73,119] => AMEdata(7894,2,false,4652,500,false), -"W192" => AMEdata(7924,1,false,6515,205,false), [74,118] => AMEdata(7924,1,false,6515,205,false), -"Re192" => AMEdata(7930.2389,0.3687,true,5309.7381,71.5338,true), [75,117] => AMEdata(7930.2389,0.3687,true,5309.7381,71.5338,true), -"Os192" => AMEdata(7948.5260,0.0121,true,7558.3821,2.2238,true), [76,116] => AMEdata(7948.5260,0.0121,true,7558.3821,2.2238,true), -"Ir192" => AMEdata(7938.9999,0.0068,true,6198.1225,0.1089,true), [77,115] => AMEdata(7938.9999,0.0068,true,6198.1225,0.1089,true), -"Pt192" => AMEdata(7942.4923,0.0134,true,8661.5073,2.8735,true), [78,114] => AMEdata(7942.4923,0.0134,true,8661.5073,2.8735,true), -"Au192" => AMEdata(7920.1033,0.0824,true,7045.5915,16.5762,true), [79,113] => AMEdata(7920.1033,0.0824,true,7045.5915,16.5762,true), -"Hg192" => AMEdata(7912.0666,0.0809,true,9490.9503,27.1347,true), [80,112] => AMEdata(7912.0666,0.0809,true,9490.9503,27.1347,true), -"Tl192" => AMEdata(7876.0167,0.1650,true,7660.6160,32.5123,true), [81,111] => AMEdata(7876.0167,0.1650,true,7660.6160,32.5123,true), -"Pb192" => AMEdata(7854.6482,0.0298,true,10331.9204,8.7478,true), [82,110] => AMEdata(7854.6482,0.0298,true,10331.9204,8.7478,true), -"Bi192" => AMEdata(7803.6084,0.1568,true,8366.5038,31.0290,true), [83,109] => AMEdata(7803.6084,0.1568,true,8366.5038,31.0290,true), -"Po192" => AMEdata(7771.0542,0.0554,true,11069.0708,12.7827,true), [84,108] => AMEdata(7771.0542,0.0554,true,11069.0708,12.7827,true), -"At192" => AMEdata(7709.7283,0.1452,true,9009.4896,32.1903,true), [85,107] => AMEdata(7709.7283,0.1452,true,9009.4896,32.1903,true), -"Ta193" => AMEdata(7883,2,false,5781,565,false), [73,120] => AMEdata(7883,2,false,5781,565,false), -"W193" => AMEdata(7907,1,false,4642,283,false), [74,119] => AMEdata(7907,1,false,4642,283,false), -"Re193" => AMEdata(7923.9378,0.2027,true,6714.1312,80.8846,true), [75,118] => AMEdata(7923.9378,0.2027,true,6714.1312,80.8846,true), -"Os193" => AMEdata(7936.2716,0.0120,true,5583.4158,0.1999,true), [76,117] => AMEdata(7936.2716,0.0120,true,5583.4158,0.1999,true), -"Ir193" => AMEdata(7938.1346,0.0069,true,7771.9919,0.1997,true), [77,116] => AMEdata(7938.1346,0.0069,true,7771.9919,0.1997,true), -"Pt193" => AMEdata(7933.7875,0.0070,true,6262.4697,2.3020,true), [78,115] => AMEdata(7933.7875,0.0070,true,6262.4697,2.3020,true), -"Au193" => AMEdata(7924.1648,0.0449,true,8703.9634,18.0425,true), [79,114] => AMEdata(7924.1648,0.0449,true,8703.9634,18.0425,true), -"Hg193" => AMEdata(7907.9730,0.0803,true,7122.0021,21.9320,true), [80,113] => AMEdata(7907.9730,0.0803,true,7122.0021,21.9320,true), -"Tl193" => AMEdata(7885.3445,0.0348,true,9676.2878,32.3731,true), [81,112] => AMEdata(7885.3445,0.0348,true,9676.2878,32.3731,true), -"Pb193" => AMEdata(7854.0994,0.0533,true,7748.7270,11.7741,true), [82,111] => AMEdata(7854.0994,0.0533,true,7748.7270,11.7741,true), -"Bi193" => AMEdata(7817.1718,0.0393,true,10421.3446,31.0505,true), [83,110] => AMEdata(7817.1718,0.0393,true,10421.3446,31.0505,true), -"Po193" => AMEdata(7773.9510,0.0753,true,8330.1367,17.9989,true), [84,109] => AMEdata(7773.9510,0.0753,true,8330.1367,17.9989,true), -"At193" => AMEdata(7727.1099,0.1121,true,11064.3830,35.2823,true), [85,108] => AMEdata(7727.1099,0.1121,true,11064.3830,35.2823,true), -"Rn193" => AMEdata(7675.8530,0.1301,true,NaN ,NaN ,true), [86,107] => AMEdata(7675.8530,0.1301,true,NaN ,NaN ,true), -"Ta194" => AMEdata(7865,3,false,4392,640,false), [73,121] => AMEdata(7865,3,false,4392,640,false), -"W194" => AMEdata(7899,2,false,6291,361,false), [74,120] => AMEdata(7899,2,false,6291,361,false), -"Re194" => AMEdata(7909,1,false,5100,204,false), [75,119] => AMEdata(7909,1,false,5100,204,false), -"Os194" => AMEdata(7932.0232,0.0124,true,7112.0935,3.1260,true), [76,118] => AMEdata(7932.0232,0.0124,true,7112.0935,3.1260,true), -"Ir194" => AMEdata(7928.4885,0.0069,true,6066.7897,0.1103,true), [77,117] => AMEdata(7928.4885,0.0069,true,6066.7897,0.1103,true), -"Pt194" => AMEdata(7935.9420,0.0026,true,8351.7426,1.2850,true), [78,116] => AMEdata(7935.9420,0.0026,true,8351.7426,1.2850,true), -"Au194" => AMEdata(7918.7744,0.0109,true,6878.4385,8.8984,true), [79,115] => AMEdata(7918.7744,0.0109,true,6878.4385,8.8984,true), -"Hg194" => AMEdata(7914.5974,0.0149,true,9193.1048,15.7720,true), [80,114] => AMEdata(7914.5974,0.0149,true,9193.1048,15.7720,true), -"Tl194" => AMEdata(7883.5211,0.0720,true,7531.5972,15.4987,true), [81,113] => AMEdata(7883.5211,0.0720,true,7531.5972,15.4987,true), -"Pb194" => AMEdata(7865.4181,0.0899,true,10049.9294,20.2444,true), [82,112] => AMEdata(7865.4181,0.0899,true,10049.9294,20.2444,true), -"Bi194" => AMEdata(7819.1955,0.0271,true,8209.7745,9.2183,true), [83,111] => AMEdata(7819.1955,0.0271,true,8209.7745,9.2183,true), -"Po194" => AMEdata(7789.2947,0.0666,true,10750.6329,19.4308,true), [84,110] => AMEdata(7789.2947,0.0666,true,10750.6329,19.4308,true), -"At194" => AMEdata(7732.2304,0.1211,true,8720.4846,31.9421,true), [85,109] => AMEdata(7732.2304,0.1211,true,8720.4846,31.9421,true), -"Rn194" => AMEdata(7694.9961,0.0859,true,11389.6146,30.1323,true), [86,108] => AMEdata(7694.9961,0.0859,true,11389.6146,30.1323,true), -"W195" => AMEdata(7881,2,false,4401,424,false), [74,121] => AMEdata(7881,2,false,4401,424,false), -"Re195" => AMEdata(7901,2,false,6371,361,false), [75,120] => AMEdata(7901,2,false,6371,361,false), -"Os195" => AMEdata(7917.7449,0.2866,true,5147.7380,55.9413,true), [76,119] => AMEdata(7917.7449,0.2866,true,5147.7380,55.9413,true), -"Ir195" => AMEdata(7924.9160,0.0068,true,7231.8600,0.0600,true), [77,118] => AMEdata(7924.9160,0.0068,true,7231.8600,0.0600,true), -"Pt195" => AMEdata(7926.5530,0.0026,true,6105.0949,0.1193,true), [78,117] => AMEdata(7926.5530,0.0026,true,6105.0949,0.1193,true), -"Au195" => AMEdata(7921.3778,0.0057,true,8426.4293,2.3407,true), [79,116] => AMEdata(7921.3778,0.0057,true,8426.4293,2.3407,true), -"Hg195" => AMEdata(7909.3980,0.1187,true,6900.7081,23.3211,true), [80,115] => AMEdata(7909.3980,0.1187,true,6900.7081,23.3211,true), -"Tl195" => AMEdata(7890.7293,0.0571,true,9289.1123,17.8609,true), [81,114] => AMEdata(7890.7293,0.0571,true,9289.1123,17.8609,true), -"Pb195" => AMEdata(7864.0647,0.0261,true,7601.4914,18.1607,true), [82,113] => AMEdata(7864.0647,0.0261,true,7601.4914,18.1607,true), -"Bi195" => AMEdata(7830.7579,0.0271,true,10073.8648,7.4521,true), [83,112] => AMEdata(7830.7579,0.0271,true,10073.8648,7.4521,true), -"Po195" => AMEdata(7791.3155,0.0310,true,8183.3556,14.2550,true), [84,111] => AMEdata(7791.3155,0.0310,true,8183.3556,14.2550,true), -"At195" => AMEdata(7748.0914,0.0491,true,10825.1275,25.3771,true), [85,110] => AMEdata(7748.0914,0.0491,true,10825.1275,25.3771,true), -"Rn195" => AMEdata(7700.3841,0.2651,true,8745.6567,54.3032,true), [86,109] => AMEdata(7700.3841,0.2651,true,8745.6567,54.3032,true), -"W196" => AMEdata(7872,2,false,6071,500,false), [74,122] => AMEdata(7872,2,false,6071,500,false), -"Re196" => AMEdata(7886,2,false,4871,424,false), [75,121] => AMEdata(7886,2,false,4871,424,false), -"Os196" => AMEdata(7912.2301,0.2044,true,6836.8446,68.7609,true), [76,120] => AMEdata(7912.2301,0.2044,true,6836.8446,68.7609,true), -"Ir196" => AMEdata(7914.1487,0.1960,true,5814.5215,38.4320,true), [77,119] => AMEdata(7914.1487,0.1960,true,5814.5215,38.4320,true), -"Pt196" => AMEdata(7926.5297,0.0026,true,7921.9778,0.1287,true), [78,118] => AMEdata(7926.5297,0.0026,true,7921.9778,0.1287,true), -"Au196" => AMEdata(7914.8553,0.0151,true,6642.9748,3.1255,true), [79,117] => AMEdata(7914.8553,0.0151,true,6642.9748,3.1255,true), -"Hg196" => AMEdata(7914.3700,0.0150,true,8883.9201,23.3260,true), [80,116] => AMEdata(7914.3700,0.0150,true,8883.9201,23.3260,true), -"Tl196" => AMEdata(7888.2900,0.0618,true,7412.6245,16.4445,true), [81,115] => AMEdata(7888.2900,0.0618,true,7412.6245,16.4445,true), -"Pb196" => AMEdata(7873.3374,0.0393,true,9681.5131,9.2336,true), [82,114] => AMEdata(7873.3374,0.0393,true,9681.5131,9.2336,true), -"Bi196" => AMEdata(7831.9009,0.1246,true,8054.7839,24.9937,true), [83,113] => AMEdata(7831.9009,0.1246,true,8054.7839,24.9937,true), -"Po196" => AMEdata(7804.7445,0.0275,true,10423.3948,8.0920,true), [84,112] => AMEdata(7804.7445,0.0275,true,10423.3948,8.0920,true), -"At196" => AMEdata(7752.0001,0.1543,true,8514.1938,31.7143,true), [85,111] => AMEdata(7752.0001,0.1543,true,8514.1938,31.7143,true), -"Rn196" => AMEdata(7717.9660,0.0717,true,11146.4341,53.5613,true), [86,110] => AMEdata(7717.9660,0.0717,true,11146.4341,53.5613,true), -"W197" => AMEdata(7853,2,false,4202,565,false), [74,123] => AMEdata(7853,2,false,4202,565,false), -"Re197" => AMEdata(7877,2,false,6062,424,false), [75,122] => AMEdata(7877,2,false,6062,424,false), -"Os197" => AMEdata(7897,1,false,4874,204,false), [76,121] => AMEdata(7897,1,false,4874,204,false), -"Ir197" => AMEdata(7909.0003,0.1021,true,6899.9192,43.3556,true), [77,120] => AMEdata(7909.0003,0.1021,true,6899.9192,43.3556,true), -"Pt197" => AMEdata(7915.9714,0.0027,true,5846.5546,0.2637,true), [78,119] => AMEdata(7915.9714,0.0027,true,5846.5546,0.2637,true), -"Au197" => AMEdata(7915.6548,0.0028,true,8072.3519,2.9391,true), [79,118] => AMEdata(7915.6548,0.0028,true,8072.3519,2.9391,true), -"Hg197" => AMEdata(7908.6402,0.0163,true,6785.6050,1.4777,true), [80,117] => AMEdata(7908.6402,0.0163,true,6785.6050,1.4777,true), -"Tl197" => AMEdata(7893.5725,0.0689,true,8928.9414,18.1909,true), [81,116] => AMEdata(7893.5725,0.0689,true,8928.9414,18.1909,true), -"Pb197" => AMEdata(7871.2822,0.0244,true,7468.4686,9.0477,true), [82,115] => AMEdata(7871.2822,0.0244,true,7468.4686,9.0477,true), -"Bi197" => AMEdata(7841.6348,0.0423,true,9749.4812,25.8104,true), [83,114] => AMEdata(7841.6348,0.0423,true,9749.4812,25.8104,true), -"Po197" => AMEdata(7805.7136,0.0501,true,7995.6651,11.2342,true), [84,113] => AMEdata(7805.7136,0.0501,true,7995.6651,11.2342,true), -"At197" => AMEdata(7766.0174,0.0405,true,10513.3980,31.2713,true), [85,112] => AMEdata(7766.0174,0.0405,true,10513.3980,31.2713,true), -"Rn197" => AMEdata(7722.1190,0.0822,true,8536.1188,21.4344,true), [86,111] => AMEdata(7722.1190,0.0822,true,8536.1188,21.4344,true), -"Fr197" => AMEdata(7673.7640,0.2865,true,NaN ,NaN ,true), [87,110] => AMEdata(7673.7640,0.2865,true,NaN ,NaN ,true), -"Re198" => AMEdata(7861,2,false,4711,500,false), [75,123] => AMEdata(7861,2,false,4711,500,false), -"Os198" => AMEdata(7890,1,false,6592,283,false), [76,122] => AMEdata(7890,1,false,6592,283,false), -"Ir198" => AMEdata(7897,1,false,5517,201,false), [77,121] => AMEdata(7897,1,false,5517,201,false), -"Pt198" => AMEdata(7914.1512,0.0106,true,7555.5613,2.0625,true), [78,120] => AMEdata(7914.1512,0.0106,true,7555.5613,2.0625,true), -"Au198" => AMEdata(7908.5675,0.0027,true,6512.3594,0.0903,true), [79,119] => AMEdata(7908.5675,0.0027,true,6512.3594,0.0903,true), -"Hg198" => AMEdata(7911.5532,0.0023,true,8485.4026,3.1892,true), [80,118] => AMEdata(7911.5532,0.0023,true,8485.4026,3.1892,true), -"Tl198" => AMEdata(7890.3011,0.0381,true,7245.8493,15.5306,true), [81,117] => AMEdata(7890.3011,0.0381,true,7245.8493,15.5306,true), -"Pb198" => AMEdata(7878.9695,0.0442,true,9393.3756,9.9609,true), [82,116] => AMEdata(7878.9695,0.0442,true,9393.3756,9.9609,true), -"Bi198" => AMEdata(7841.2123,0.1392,true,7757.9735,28.8026,true), [83,115] => AMEdata(7841.2123,0.1392,true,7757.9735,28.8026,true), -"Po198" => AMEdata(7817.5611,0.0880,true,10151.5180,20.0210,true), [84,114] => AMEdata(7817.5611,0.0880,true,10151.5180,20.0210,true), -"At198" => AMEdata(7769.3446,0.0248,true,8424.8099,9.3691,true), [85,113] => AMEdata(7769.3446,0.0248,true,8424.8099,9.3691,true), -"Rn198" => AMEdata(7737.7245,0.0678,true,10812.0059,21.0239,true), [86,112] => AMEdata(7737.7245,0.0678,true,10812.0059,21.0239,true), -"Fr198" => AMEdata(7679.1873,0.1572,true,8747.5878,64.4502,true), [87,111] => AMEdata(7679.1873,0.1572,true,8747.5878,64.4502,true), -"Re199" => AMEdata(7850,2,false,5811,565,false), [75,124] => AMEdata(7850,2,false,5811,565,false), -"Os199" => AMEdata(7874,1,false,4741,283,false), [76,123] => AMEdata(7874,1,false,4741,283,false), -"Ir199" => AMEdata(7891.2066,0.2063,true,6760,204,false), [77,122] => AMEdata(7891.2066,0.2063,true,6760,204,false), -"Pt199" => AMEdata(7902.3011,0.0109,true,5556.0000,0.5000,true), [78,121] => AMEdata(7902.3011,0.0109,true,5556.0000,0.5000,true), -"Au199" => AMEdata(7906.9379,0.0027,true,7584.2775,0.0599,true), [79,120] => AMEdata(7906.9379,0.0027,true,7584.2775,0.0599,true), -"Hg199" => AMEdata(7905.2794,0.0027,true,6663.0691,0.5844,true), [80,119] => AMEdata(7905.2794,0.0027,true,6663.0691,0.5844,true), -"Tl199" => AMEdata(7893.8773,0.1404,true,8601.9621,28.9455,true), [81,118] => AMEdata(7893.8773,0.1404,true,8601.9621,28.9455,true), -"Pb199" => AMEdata(7875.7366,0.0343,true,7235.6100,11.0945,true), [82,117] => AMEdata(7875.7366,0.0343,true,7235.6100,11.0945,true), -"Bi199" => AMEdata(7849.5232,0.0533,true,9495.0835,29.5437,true), [83,116] => AMEdata(7849.5232,0.0533,true,9495.0835,29.5437,true), -"Po199" => AMEdata(7817.6582,0.0273,true,7836.8686,18.2486,true), [84,115] => AMEdata(7817.6582,0.0273,true,7836.8686,18.2486,true), -"At199" => AMEdata(7781.4883,0.0271,true,10185.9487,7.2832,true), [85,114] => AMEdata(7781.4883,0.0271,true,10185.9487,7.2832,true), -"Rn199" => AMEdata(7741.0568,0.0367,true,8400.8450,15.2754,true), [86,113] => AMEdata(7741.0568,0.0367,true,8400.8450,15.2754,true), -"Fr199" => AMEdata(7695.2599,0.0690,true,10877.6278,34.0213,true), [87,112] => AMEdata(7695.2599,0.0690,true,10877.6278,34.0213,true), -"Os200" => AMEdata(7867,1,false,6351,361,false), [76,124] => AMEdata(7867,1,false,6351,361,false), -"Ir200" => AMEdata(7878,1,false,5242,200,false), [77,123] => AMEdata(7878,1,false,5242,200,false), -"Pt200" => AMEdata(7899.1986,0.1006,true,7281.7963,20.0062,true), [78,122] => AMEdata(7899.1986,0.1006,true,7281.7963,20.0062,true), -"Au200" => AMEdata(7898.4915,0.1336,true,6217.6596,26.7210,true), [79,121] => AMEdata(7898.4915,0.1336,true,6217.6596,26.7210,true), -"Hg200" => AMEdata(7905.8956,0.0027,true,8028.5191,0.1133,true), [80,120] => AMEdata(7905.8956,0.0027,true,8028.5191,0.1133,true), -"Tl200" => AMEdata(7889.7037,0.0288,true,7059.1483,28.5321,true), [81,119] => AMEdata(7889.7037,0.0288,true,7059.1483,28.5321,true), -"Pb200" => AMEdata(7881.8101,0.0500,true,9090.4412,12.1117,true), [82,118] => AMEdata(7881.8101,0.0500,true,9090.4412,12.1117,true), -"Bi200" => AMEdata(7848.4969,0.1135,true,7644.2753,25.0604,true), [83,117] => AMEdata(7848.4969,0.1135,true,7644.2753,25.0604,true), -"Po200" => AMEdata(7827.4407,0.0379,true,9774.1726,9.3188,true), [84,116] => AMEdata(7827.4407,0.0379,true,9774.1726,9.3188,true), -"At200" => AMEdata(7783.7601,0.1223,true,8235.8344,25.0504,true), [85,115] => AMEdata(7783.7601,0.1223,true,8235.8344,25.0504,true), -"Rn200" => AMEdata(7754.9111,0.0290,true,10511.9259,9.3162,true), [86,114] => AMEdata(7754.9111,0.0290,true,10511.9259,9.3162,true), -"Fr200" => AMEdata(7700.3292,0.1526,true,8709.1281,33.4681,true), [87,113] => AMEdata(7700.3292,0.1526,true,8709.1281,33.4681,true), -"Os201" => AMEdata(7849,1,false,4361,424,false), [76,125] => AMEdata(7849,1,false,4361,424,false), -"Ir201" => AMEdata(7870,1,false,6342,280,false), [77,124] => AMEdata(7870,1,false,6342,280,false), -"Pt201" => AMEdata(7885.8337,0.2493,true,5212.8457,53.9875,true), [78,123] => AMEdata(7885.8337,0.2493,true,5212.8457,53.9875,true), -"Au201" => AMEdata(7895.1752,0.0160,true,7231.9299,26.9074,true), [79,122] => AMEdata(7895.1752,0.0160,true,7231.9299,26.9074,true), -"Hg201" => AMEdata(7897.5607,0.0036,true,6230.5799,0.5941,true), [80,121] => AMEdata(7897.5607,0.0036,true,6230.5799,0.5941,true), -"Tl201" => AMEdata(7891.2717,0.0706,true,8204.8694,15.3009,true), [81,120] => AMEdata(7891.2717,0.0706,true,8204.8694,15.3009,true), -"Pb201" => AMEdata(7877.8782,0.0684,true,7091.4931,16.9979,true), [82,119] => AMEdata(7877.8782,0.0684,true,7091.4931,16.9979,true), -"Bi201" => AMEdata(7854.8713,0.0606,true,9129.7503,25.7607,true), [83,118] => AMEdata(7854.8713,0.0606,true,9129.7503,25.7607,true), -"Po201" => AMEdata(7826.5619,0.0246,true,7650.8008,9.0069,true), [84,117] => AMEdata(7826.5619,0.0246,true,7650.8008,9.0069,true), -"At201" => AMEdata(7794.1536,0.0407,true,9872.8659,25.7976,true), [85,116] => AMEdata(7794.1536,0.0407,true,9872.8659,25.7976,true), -"Rn201" => AMEdata(7757.0174,0.0504,true,8178.2764,11.6613,true), [86,115] => AMEdata(7757.0174,0.0504,true,8178.2764,11.6613,true), -"Fr201" => AMEdata(7714.8367,0.0452,true,10616.3236,31.8461,true), [87,114] => AMEdata(7714.8367,0.0452,true,10616.3236,31.8461,true), -"Ra201" => AMEdata(7669.4108,0.1010,true,NaN ,NaN ,true), [88,113] => AMEdata(7669.4108,0.1010,true,NaN ,NaN ,true), -"Os202" => AMEdata(7839,2,false,5762,500,false), [76,126] => AMEdata(7839,2,false,5762,500,false), -"Ir202" => AMEdata(7855,1,false,4872,361,false), [77,125] => AMEdata(7855,1,false,4872,361,false), -"Pt202" => AMEdata(7881.5609,0.1245,true,7022.7404,56.0616,true), [78,124] => AMEdata(7881.5609,0.1245,true,7022.7404,56.0616,true), -"Au202" => AMEdata(7885.9100,0.1153,true,6023.5944,23.5087,true), [79,123] => AMEdata(7885.9100,0.1153,true,6023.5944,23.5087,true), -"Hg202" => AMEdata(7896.8505,0.0035,true,7754.0984,0.1982,true), [80,122] => AMEdata(7896.8505,0.0035,true,7754.0984,0.1982,true), -"Tl202" => AMEdata(7886.2206,0.0091,true,6870.9586,14.2434,true), [81,121] => AMEdata(7886.2206,0.0091,true,6870.9586,14.2434,true), -"Pb202" => AMEdata(7882.1505,0.0188,true,8740.8934,14.2603,true), [82,120] => AMEdata(7882.1505,0.0188,true,8740.8934,14.2603,true), -"Bi202" => AMEdata(7852.5857,0.0693,true,7393.1664,18.5215,true), [83,119] => AMEdata(7852.5857,0.0693,true,7393.1664,18.5215,true), -"Po202" => AMEdata(7834.8053,0.0429,true,9491.7211,9.9563,true), [84,118] => AMEdata(7834.8053,0.0429,true,9491.7211,9.9563,true), -"At202" => AMEdata(7794.5637,0.1366,true,7876.9830,28.7894,true), [85,117] => AMEdata(7794.5637,0.1366,true,7876.9830,28.7894,true), -"Rn202" => AMEdata(7769.3018,0.0867,true,10238.4659,20.2334,true), [86,116] => AMEdata(7769.3018,0.0867,true,10238.4659,20.2334,true), -"Fr202" => AMEdata(7719.0125,0.0299,true,8558.3531,10.9014,true), [87,115] => AMEdata(7719.0125,0.0299,true,8558.3531,10.9014,true), -"Ra202" => AMEdata(7685.5684,0.0743,true,10933.2349,25.2460,true), [88,114] => AMEdata(7685.5684,0.0743,true,10933.2349,25.2460,true), -"Os203" => AMEdata(7814,2,false,2811,565,false), [76,127] => AMEdata(7814,2,false,2811,565,false), -"Ir203" => AMEdata(7845,2,false,5801,500,false), [77,126] => AMEdata(7845,2,false,5801,500,false), -"Pt203" => AMEdata(7867,1,false,4889,202,false), [78,125] => AMEdata(7867,1,false,4889,202,false), -"Au203" => AMEdata(7880.8650,0.0152,true,6861.7799,23.4905,true), [79,124] => AMEdata(7880.8650,0.0152,true,6861.7799,23.4905,true), -"Hg203" => AMEdata(7887.4828,0.0080,true,5995.2113,1.5738,true), [80,123] => AMEdata(7887.4828,0.0080,true,5995.2113,1.5738,true), -"Tl203" => AMEdata(7886.0530,0.0058,true,7852.2081,1.6777,true), [81,122] => AMEdata(7886.0530,0.0058,true,7852.2081,1.6777,true), -"Pb203" => AMEdata(7877.3970,0.0323,true,6917.1926,7.5494,true), [82,121] => AMEdata(7877.3970,0.0323,true,6917.1926,7.5494,true), -"Bi203" => AMEdata(7857.4762,0.0629,true,8845.3570,18.9416,true), [83,120] => AMEdata(7857.4762,0.0629,true,8845.3570,18.9416,true), -"Po203" => AMEdata(7832.8632,0.0229,true,7440.5676,9.8333,true), [84,119] => AMEdata(7832.8632,0.0229,true,7440.5676,9.8333,true), -"At203" => AMEdata(7803.6487,0.0523,true,9638.8188,29.5752,true), [85,118] => AMEdata(7803.6487,0.0523,true,9638.8188,29.5752,true), -"Rn203" => AMEdata(7770.3437,0.0286,true,7980.8023,18.4579,true), [86,117] => AMEdata(7770.3437,0.0286,true,7980.8023,18.4579,true), -"Fr203" => AMEdata(7731.7092,0.0307,true,10296.4435,8.6733,true), [87,116] => AMEdata(7731.7092,0.0307,true,10296.4435,8.6733,true), -"Ra203" => AMEdata(7689.8015,0.0477,true,8544.8873,17.8714,true), [88,115] => AMEdata(7689.8015,0.0477,true,8544.8873,17.8714,true), -"Ir204" => AMEdata(7823,2,false,3271,565,false), [77,127] => AMEdata(7823,2,false,3271,565,false), -"Pt204" => AMEdata(7859,1,false,6181,283,false), [78,126] => AMEdata(7859,1,false,6181,283,false), -"Au204" => AMEdata(7868,1,false,5318,200,false), [79,125] => AMEdata(7868,1,false,5318,200,false), -"Hg204" => AMEdata(7885.5455,0.0025,true,7492.2630,1.6482,true), [80,124] => AMEdata(7885.5455,0.0025,true,7492.2630,1.6482,true), -"Tl204" => AMEdata(7880.0238,0.0057,true,6656.0787,0.2907,true), [81,123] => AMEdata(7880.0238,0.0057,true,6656.0787,0.2907,true), -"Pb204" => AMEdata(7879.9326,0.0056,true,8394.6504,6.4550,true), [82,122] => AMEdata(7879.9326,0.0056,true,8394.6504,6.4550,true), -"Bi204" => AMEdata(7854.2157,0.0450,true,7192.3517,15.7273,true), [83,121] => AMEdata(7854.2157,0.0450,true,7192.3517,15.7273,true), -"Po204" => AMEdata(7839.0823,0.0494,true,9101.5448,11.0886,true), [84,120] => AMEdata(7839.0823,0.0494,true,9101.5448,11.0886,true), -"At204" => AMEdata(7803.5522,0.1111,true,7783.9625,25.0338,true), [85,119] => AMEdata(7803.5522,0.1111,true,7783.9625,25.0338,true), -"Rn204" => AMEdata(7780.5743,0.0365,true,9857.3888,9.4424,true), [86,118] => AMEdata(7780.5743,0.0365,true,9857.3888,9.4424,true), -"Fr204" => AMEdata(7734.6931,0.1205,true,8340.4221,25.3590,true), [87,117] => AMEdata(7734.6931,0.1205,true,8340.4221,25.3590,true), -"Ra204" => AMEdata(7704.1238,0.0437,true,10611.5514,13.1721,true), [88,116] => AMEdata(7704.1238,0.0437,true,10611.5514,13.1721,true), -"Ir205" => AMEdata(7805,2,false,4101,640,false), [77,128] => AMEdata(7805,2,false,4101,640,false), -"Pt205" => AMEdata(7836,1,false,3271,361,false), [78,127] => AMEdata(7836,1,false,3271,361,false), -"Au205" => AMEdata(7860,1,false,6251,283,false), [79,126] => AMEdata(7860,1,false,6251,283,false), -"Hg205" => AMEdata(7874.7325,0.0178,true,5668.8888,3.6220,true), [80,125] => AMEdata(7874.7325,0.0178,true,5668.8888,3.6220,true), -"Tl205" => AMEdata(7878.3946,0.0060,true,7546.0504,0.4796,true), [81,124] => AMEdata(7878.3946,0.0060,true,7546.0504,0.4796,true), -"Pb205" => AMEdata(7874.3313,0.0056,true,6731.6650,0.1088,true), [82,123] => AMEdata(7874.3313,0.0056,true,6731.6650,0.1088,true), -"Bi205" => AMEdata(7857.3218,0.0235,true,8490.9606,10.3613,true), [83,122] => AMEdata(7857.3218,0.0235,true,8490.9606,10.3613,true), -"Po205" => AMEdata(7836.2168,0.0491,true,7251.6710,14.2300,true), [84,121] => AMEdata(7836.2168,0.0491,true,7251.6710,14.2300,true), -"At205" => AMEdata(7810.2694,0.0588,true,9180.5855,25.6741,true), [85,120] => AMEdata(7810.2694,0.0588,true,9180.5855,25.6741,true), -"Rn205" => AMEdata(7780.7226,0.0248,true,7810.9668,8.9678,true), [86,119] => AMEdata(7780.7226,0.0248,true,7810.9668,8.9678,true), -"Fr205" => AMEdata(7745.6870,0.0382,true,9988.4428,25.7966,true), [87,118] => AMEdata(7745.6870,0.0382,true,9988.4428,25.7966,true), -"Ra205" => AMEdata(7707.1698,0.1111,true,8328.5624,24.4580,true), [88,117] => AMEdata(7707.1698,0.1111,true,8328.5624,24.4580,true), -"Ac205" => AMEdata(7662.8519,0.2894,true,NaN ,NaN ,true), [89,116] => AMEdata(7662.8519,0.2894,true,NaN ,NaN ,true), -"Pt206" => AMEdata(7820,1,false,4492,424,false), [78,128] => AMEdata(7820,1,false,4492,424,false), -"Au206" => AMEdata(7840,1,false,3691,361,false), [79,127] => AMEdata(7840,1,false,3691,361,false), -"Hg206" => AMEdata(7869.1723,0.0992,true,6729.3271,20.7406,true), [80,126] => AMEdata(7869.1723,0.0992,true,6729.3271,20.7406,true), -"Tl206" => AMEdata(7871.7219,0.0062,true,6503.8094,0.3865,true), [81,125] => AMEdata(7871.7219,0.0062,true,6503.8094,0.3865,true), -"Pb206" => AMEdata(7875.3620,0.0056,true,8086.6623,0.0599,true), [82,124] => AMEdata(7875.3620,0.0056,true,8086.6623,0.0599,true), -"Bi206" => AMEdata(7853.3249,0.0371,true,7033.9493,8.9539,true), [83,123] => AMEdata(7853.3249,0.0371,true,7033.9493,8.9539,true), -"Po206" => AMEdata(7840.5973,0.0195,true,8738.5880,10.8281,true), [84,122] => AMEdata(7840.5973,0.0195,true,8738.5880,10.8281,true), -"At206" => AMEdata(7808.8904,0.0657,true,7526.1870,18.0833,true), [85,121] => AMEdata(7808.8904,0.0657,true,7526.1870,18.0833,true), -"Rn206" => AMEdata(7789.0417,0.0417,true,9494.4720,9.9558,true), [86,120] => AMEdata(7789.0417,0.0417,true,9494.4720,9.9558,true), -"Fr206" => AMEdata(7746.9621,0.1350,true,8008.3607,28.8904,true), [87,119] => AMEdata(7746.9621,0.1350,true,8008.3607,28.8904,true), -"Ra206" => AMEdata(7719.8028,0.0874,true,10309.5579,29.0316,true), [88,118] => AMEdata(7719.8028,0.0874,true,10309.5579,29.0316,true), -"Ac206" => AMEdata(7667.8538,0.3160,true,8693.2531,88.0636,true), [89,117] => AMEdata(7667.8538,0.3160,true,8693.2531,88.0636,true), -"Pt207" => AMEdata(7797,2,false,2970,500,false), [78,129] => AMEdata(7797,2,false,2970,500,false), -"Au207" => AMEdata(7824,1,false,4521,424,false), [79,128] => AMEdata(7824,1,false,4521,424,false), -"Hg207" => AMEdata(7848.6112,0.1440,true,3613.0362,36.1431,true), [80,127] => AMEdata(7848.6112,0.1440,true,3613.0362,36.1431,true), -"Tl207" => AMEdata(7866.7979,0.0263,true,6852.4608,5.4299,true), [81,126] => AMEdata(7866.7979,0.0263,true,6852.4608,5.4299,true), -"Pb207" => AMEdata(7869.8664,0.0055,true,6737.7802,0.0953,true), [82,125] => AMEdata(7869.8664,0.0055,true,6737.7802,0.0953,true), -"Bi207" => AMEdata(7854.5053,0.0116,true,8097.6719,7.8370,true), [83,124] => AMEdata(7854.5053,0.0116,true,8097.6719,7.8370,true), -"Po207" => AMEdata(7836.6734,0.0322,true,7028.3502,7.7500,true), [84,123] => AMEdata(7836.6734,0.0322,true,7028.3502,7.7500,true), -"At207" => AMEdata(7813.9653,0.0599,true,8859.4119,18.3401,true), [85,122] => AMEdata(7813.9653,0.0599,true,8859.4119,18.3401,true), -"Rn207" => AMEdata(7787.9987,0.0229,true,7573.1416,9.8131,true), [86,121] => AMEdata(7787.9987,0.0229,true,7573.1416,9.8131,true), -"Fr207" => AMEdata(7756.2689,0.0848,true,9673.4797,32.8887,true), [87,120] => AMEdata(7756.2689,0.0848,true,9673.4797,32.8887,true), -"Ra207" => AMEdata(7721.7503,0.2816,true,8122.9433,61.0037,true), [88,119] => AMEdata(7721.7503,0.2816,true,8122.9433,61.0037,true), -"Ac207" => AMEdata(7681.1001,0.2717,true,10409.8435,86.0246,true), [89,118] => AMEdata(7681.1001,0.2717,true,10409.8435,86.0246,true), -"Pt208" => AMEdata(7780,2,false,4432,565,false), [78,130] => AMEdata(7780,2,false,4432,565,false), -"Au208" => AMEdata(7803,1,false,3341,424,false), [79,129] => AMEdata(7803,1,false,3341,424,false), -"Hg208" => AMEdata(7834.1914,0.1478,true,4849.2800,42.8183,true), [80,128] => AMEdata(7834.1914,0.1478,true,4849.2800,42.8183,true), -"Tl208" => AMEdata(7847.1835,0.0089,true,3787.0025,5.5967,true), [81,127] => AMEdata(7847.1835,0.0089,true,3787.0025,5.5967,true), -"Pb208" => AMEdata(7867.4530,0.0055,true,7367.8686,0.0520,true), [82,126] => AMEdata(7867.4530,0.0055,true,7367.8686,0.0520,true), -"Bi208" => AMEdata(7849.8534,0.0111,true,6886.9146,2.7126,true), [83,125] => AMEdata(7849.8534,0.0111,true,6886.9146,2.7126,true), -"Po208" => AMEdata(7839.3568,0.0080,true,8394.8249,6.6835,true), [84,124] => AMEdata(7839.3568,0.0080,true,8394.8249,6.6835,true), -"At208" => AMEdata(7811.5604,0.0429,true,7313.7374,15.2745,true), [85,123] => AMEdata(7811.5604,0.0429,true,7313.7374,15.2745,true), -"Rn208" => AMEdata(7794.2678,0.0489,true,9091.9656,11.2149,true), [86,122] => AMEdata(7794.2678,0.0489,true,9091.9656,11.2149,true), -"Fr208" => AMEdata(7756.8985,0.0560,true,7887.2253,21.0744,true), [87,121] => AMEdata(7756.8985,0.0560,true,7887.2253,21.0744,true), -"Ra208" => AMEdata(7732.0177,0.0434,true,9857.3723,58.9795,true), [88,120] => AMEdata(7732.0177,0.0434,true,9857.3723,58.9795,true), -"Ac208" => AMEdata(7684.8289,0.3100,true,8456.6919,85.5680,true), [89,119] => AMEdata(7684.8289,0.3100,true,8456.6919,85.5680,true), -"Th208" => AMEdata(7652.5716,0.1532,true,NaN ,NaN ,true), [90,118] => AMEdata(7652.5716,0.1532,true,NaN ,NaN ,true), -"Au209" => AMEdata(7786,2,false,4391,500,false), [79,130] => AMEdata(7786,2,false,4391,500,false), -"Hg209" => AMEdata(7813,1,false,3416,153,false), [80,129] => AMEdata(7813,1,false,3416,153,false), -"Tl209" => AMEdata(7833.3979,0.0292,true,4965.9901,6.2704,true), [81,128] => AMEdata(7833.3979,0.0292,true,4965.9901,6.2704,true), -"Pb209" => AMEdata(7848.6488,0.0084,true,3937.3726,1.3444,true), [82,127] => AMEdata(7848.6488,0.0084,true,3937.3726,1.3444,true), -"Bi209" => AMEdata(7847.9869,0.0065,true,7459.7558,1.8570,true), [83,126] => AMEdata(7847.9869,0.0065,true,7459.7558,1.8570,true), -"Po209" => AMEdata(7835.1882,0.0085,true,6968.1256,1.8654,true), [84,125] => AMEdata(7835.1882,0.0085,true,6968.1256,1.8654,true), -"At209" => AMEdata(7814.7835,0.0227,true,8485.1900,10.1036,true), [85,124] => AMEdata(7814.7835,0.0227,true,8485.1900,10.1036,true), -"Rn209" => AMEdata(7792.1755,0.0477,true,7356.9781,14.2258,true), [86,123] => AMEdata(7792.1755,0.0477,true,7356.9781,14.2258,true), -"Fr209" => AMEdata(7763.7485,0.0550,true,9188.5344,16.3775,true), [87,122] => AMEdata(7763.7485,0.0550,true,9188.5344,16.3775,true), -"Ra209" => AMEdata(7733.0177,0.0275,true,7941.0114,10.6597,true), [88,121] => AMEdata(7733.0177,0.0275,true,7941.0114,10.6597,true), -"Ac209" => AMEdata(7695.8455,0.2672,true,9987.2858,85.3043,true), [89,120] => AMEdata(7695.8455,0.2672,true,9987.2858,85.3043,true), -"Th209" => AMEdata(7656,0,false,8364,108,false), [90,119] => AMEdata(7656,0,false,8364,108,false), -"Au210" => AMEdata(7764,2,false,3161,565,false), [79,131] => AMEdata(7764,2,false,3161,565,false), -"Hg210" => AMEdata(7799,1,false,4762,250,false), [80,130] => AMEdata(7799,1,false,4762,250,false), -"Tl210" => AMEdata(7813.5890,0.0553,true,3673.5210,13.0584,true), [81,129] => AMEdata(7813.5890,0.0553,true,3673.5210,13.0584,true), -"Pb210" => AMEdata(7835.9656,0.0069,true,5185.1735,1.2521,true), [82,128] => AMEdata(7835.9656,0.0069,true,5185.1735,1.2521,true), -"Bi210" => AMEdata(7832.5424,0.0065,true,4604.6341,0.0785,true), [83,127] => AMEdata(7832.5424,0.0065,true,4604.6341,0.0785,true), -"Po210" => AMEdata(7834.3462,0.0055,true,7658.3631,1.3640,true), [84,126] => AMEdata(7834.3462,0.0055,true,7658.3631,1.3640,true), -"At210" => AMEdata(7811.6638,0.0366,true,7159.6442,8.9809,true), [85,125] => AMEdata(7811.6638,0.0366,true,7159.6442,8.9809,true), -"Rn210" => AMEdata(7796.6653,0.0217,true,8735.0327,10.9519,true), [86,124] => AMEdata(7796.6653,0.0217,true,8735.0327,10.9519,true), -"Fr210" => AMEdata(7763.1243,0.0639,true,7632.6820,17.6354,true), [87,123] => AMEdata(7763.1243,0.0639,true,7632.6820,17.6354,true), -"Ra210" => AMEdata(7741.3687,0.0438,true,9486.7198,10.8178,true), [88,122] => AMEdata(7741.3687,0.0438,true,9486.7198,10.8178,true), -"Ac210" => AMEdata(7698.0182,0.2962,true,8152.1259,83.5976,true), [89,121] => AMEdata(7698.0182,0.2962,true,8152.1259,83.5976,true), -"Th210" => AMEdata(7669.0764,0.0900,true,10407,105,false), [90,120] => AMEdata(7669.0764,0.0900,true,10407,105,false), -"Hg211" => AMEdata(7777,1,false,3161,283,false), [80,131] => AMEdata(7777,1,false,3161,283,false), -"Tl211" => AMEdata(7799.7915,0.1987,true,4902.3215,43.4936,true), [81,130] => AMEdata(7799.7915,0.1987,true,4902.3215,43.4936,true), -"Pb211" => AMEdata(7817.0079,0.0107,true,3835.9010,2.5740,true), [82,129] => AMEdata(7817.0079,0.0107,true,3835.9010,2.5740,true), -"Bi211" => AMEdata(7819.7745,0.0258,true,5138.5294,5.4542,true), [83,128] => AMEdata(7819.7745,0.0258,true,5138.5294,5.4542,true), -"Po211" => AMEdata(7818.7842,0.0060,true,4550.7508,0.5234,true), [84,127] => AMEdata(7818.7842,0.0060,true,4550.7508,0.5234,true), -"At211" => AMEdata(7811.3545,0.0129,true,7746.4100,8.0052,true), [85,126] => AMEdata(7811.3545,0.0129,true,7746.4100,8.0052,true), -"Rn211" => AMEdata(7793.9412,0.0323,true,7221.8838,8.1742,true), [86,125] => AMEdata(7793.9412,0.0323,true,7221.8838,8.1742,true), -"Fr211" => AMEdata(7768.3613,0.0568,true,8868.1244,17.9796,true), [87,124] => AMEdata(7768.3613,0.0568,true,8868.1244,17.9796,true), -"Ra211" => AMEdata(7741.0887,0.0235,true,7682.2867,10.4486,true), [88,123] => AMEdata(7741.0887,0.0235,true,7682.2867,10.4486,true), -"Ac211" => AMEdata(7707.4680,0.2548,true,9691.9119,82.2140,true), [89,122] => AMEdata(7707.4680,0.2548,true,9691.9119,82.2140,true), -"Th211" => AMEdata(7671.8506,0.4079,true,8254.4428,88.1219,true), [90,121] => AMEdata(7671.8506,0.4079,true,8254.4428,88.1219,true), -"Pa211" => AMEdata(7629.3948,0.3293,true,NaN ,NaN ,true), [91,120] => AMEdata(7629.3948,0.3293,true,NaN ,NaN ,true), -"Hg212" => AMEdata(7762,1,false,4661,361,false), [80,132] => AMEdata(7762,1,false,4661,361,false), -"Tl212" => AMEdata(7780,1,false,3544,205,false), [81,131] => AMEdata(7780,1,false,3544,205,false), -"Pb212" => AMEdata(7804.3203,0.0087,true,5127.2356,2.4564,true), [82,130] => AMEdata(7804.3203,0.0087,true,5127.2356,2.4564,true), -"Bi212" => AMEdata(7803.3140,0.0087,true,4330.1448,5.5996,true), [83,129] => AMEdata(7803.3140,0.0087,true,4330.1448,5.5996,true), -"Po212" => AMEdata(7810.2438,0.0054,true,6008.2340,0.5249,true), [84,128] => AMEdata(7810.2438,0.0054,true,6008.2340,0.5249,true), -"At212" => AMEdata(7798.3400,0.0113,true,5052.2757,3.0713,true), [85,127] => AMEdata(7798.3400,0.0113,true,5052.2757,3.0713,true), -"Rn212" => AMEdata(7794.7963,0.0147,true,7975.2076,7.3228,true), [86,126] => AMEdata(7794.7963,0.0147,true,7975.2076,7.3228,true), -"Fr212" => AMEdata(7766.8455,0.0414,true,7447.0018,14.8518,true), [87,125] => AMEdata(7766.8455,0.0414,true,7447.0018,14.8518,true), -"Ra212" => AMEdata(7747.5078,0.0484,true,9101.9506,11.3932,true), [88,124] => AMEdata(7747.5078,0.0484,true,9101.9506,11.3932,true), -"Ac212" => AMEdata(7708.4479,0.1032,true,7915.2032,58.0366,true), [89,123] => AMEdata(7708.4479,0.1032,true,7915.2032,58.0366,true), -"Th212" => AMEdata(7682.0628,0.0477,true,9836.8280,86.6608,true), [90,122] => AMEdata(7682.0628,0.0477,true,9836.8280,86.6608,true), -"Pa212" => AMEdata(7633.6289,0.4132,true,8527.0210,111.8076,true), [91,121] => AMEdata(7633.6289,0.4132,true,8527.0210,111.8076,true), -"Hg213" => AMEdata(7739,1,false,2891,424,false), [80,133] => AMEdata(7739,1,false,2891,424,false), -"Tl213" => AMEdata(7765.4311,0.1268,true,4737,202,false), [81,132] => AMEdata(7765.4311,0.1268,true,4737,202,false), -"Pb213" => AMEdata(7785.1732,0.0326,true,3725.9863,7.0416,true), [82,131] => AMEdata(7785.1732,0.0326,true,3725.9863,7.0416,true), -"Bi213" => AMEdata(7791.0217,0.0239,true,5185.0459,5.2737,true), [83,130] => AMEdata(7791.0217,0.0239,true,5185.0459,5.2737,true), -"Po213" => AMEdata(7794.0240,0.0143,true,4355.4284,2.8619,true), [84,129] => AMEdata(7794.0240,0.0143,true,4355.4284,2.8619,true), -"At213" => AMEdata(7790.0036,0.0230,true,6022.6908,5.0940,true), [85,128] => AMEdata(7790.0036,0.0230,true,6022.6908,5.0940,true), -"Rn213" => AMEdata(7782.1824,0.0158,true,5108.0476,4.3071,true), [86,127] => AMEdata(7782.1824,0.0158,true,5108.0476,4.3071,true), -"Fr213" => AMEdata(7768.4543,0.0221,true,8109.5193,9.9563,true), [87,126] => AMEdata(7768.4543,0.0221,true,8109.5193,9.9563,true), -"Ra213" => AMEdata(7746.4726,0.0461,true,7526.9981,14.1928,true), [88,125] => AMEdata(7746.4726,0.0461,true,7526.9981,14.1928,true), -"Ac213" => AMEdata(7715.5908,0.0548,true,9229.8885,24.7982,true), [89,124] => AMEdata(7715.5908,0.0548,true,9229.8885,24.7982,true), -"Th213" => AMEdata(7683.8470,0.0433,true,8062.0967,13.6507,true), [90,123] => AMEdata(7683.8470,0.0433,true,8062.0967,13.6507,true), -"Pa213" => AMEdata(7644.8027,0.2684,true,10013.6467,104.6083,true), [91,122] => AMEdata(7644.8027,0.2684,true,10013.6467,104.6083,true), -"Hg214" => AMEdata(7724,2,false,4501,500,false), [80,134] => AMEdata(7724,2,false,4501,500,false), -"Tl214" => AMEdata(7745,1,false,3391,197,false), [81,133] => AMEdata(7745,1,false,3391,197,false), -"Pb214" => AMEdata(7772.3955,0.0092,true,5050.7390,7.0652,true), [82,132] => AMEdata(7772.3955,0.0092,true,5050.7390,7.0652,true), -"Bi214" => AMEdata(7773.4955,0.0524,true,4040.4272,12.2481,true), [83,131] => AMEdata(7773.4955,0.0524,true,4040.4272,12.2481,true), -"Po214" => AMEdata(7785.1163,0.0068,true,5887.7716,2.8269,true), [84,130] => AMEdata(7785.1163,0.0068,true,5887.7716,2.8269,true), -"At214" => AMEdata(7776.3632,0.0186,true,4870.9480,6.0109,true), [85,129] => AMEdata(7776.3632,0.0186,true,4870.9480,6.0109,true), -"Rn214" => AMEdata(7777.1023,0.0429,true,6695.0333,9.6509,true), [86,128] => AMEdata(7777.1023,0.0429,true,6695.0333,9.6509,true), -"Fr214" => AMEdata(7757.7393,0.0398,true,5475.4457,9.6799,true), [87,127] => AMEdata(7757.7393,0.0398,true,5475.4457,9.6799,true), -"Ra214" => AMEdata(7749.1719,0.0245,true,8324.1349,11.1331,true), [88,126] => AMEdata(7749.1719,0.0245,true,8324.1349,11.1331,true), -"Ac214" => AMEdata(7715.8874,0.0633,true,7779.0758,17.8427,true), [89,125] => AMEdata(7715.8874,0.0633,true,7779.0758,17.8427,true), -"Th214" => AMEdata(7692.3173,0.0498,true,9496.4940,14.0753,true), [90,124] => AMEdata(7692.3173,0.0498,true,9496.4940,14.0753,true), -"Pa214" => AMEdata(7647.7037,0.3795,true,8265.6176,99.3133,true), [91,123] => AMEdata(7647.7037,0.3795,true,8265.6176,99.3133,true), -"Hg215" => AMEdata(7701,2,false,2732,565,false), [80,135] => AMEdata(7701,2,false,2732,565,false), -"Tl215" => AMEdata(7730,1,false,4506,358,false), [81,134] => AMEdata(7730,1,false,4506,358,false), -"Pb215" => AMEdata(7752.7381,0.2450,true,3546.0546,52.7223,true), [82,133] => AMEdata(7752.7381,0.2450,true,3546.0546,52.7223,true), -"Bi215" => AMEdata(7761.7177,0.0262,true,5241.2663,12.5070,true), [83,132] => AMEdata(7761.7177,0.0262,true,5241.2663,12.5070,true), -"Po215" => AMEdata(7768.1768,0.0099,true,4143.1164,2.4554,true), [84,131] => AMEdata(7768.1768,0.0099,true,4143.1164,2.4554,true), -"At215" => AMEdata(7767.8627,0.0308,true,5948.7500,7.6202,true), [85,130] => AMEdata(7767.8627,0.0308,true,5948.7500,7.6202,true), -"Rn215" => AMEdata(7763.8164,0.0283,true,4920.6440,10.9029,true), [86,129] => AMEdata(7763.8164,0.0283,true,4920.6440,10.9029,true), -"Fr215" => AMEdata(7753.2607,0.0329,true,6794.8535,10.9506,true), [87,128] => AMEdata(7753.2607,0.0329,true,6794.8535,10.9506,true), -"Ra215" => AMEdata(7739.3249,0.0335,true,5632.0637,8.8906,true), [88,127] => AMEdata(7739.3249,0.0335,true,5632.0637,8.8906,true), -"Ac215" => AMEdata(7719.4137,0.0577,true,8474.0396,18.3558,true), [89,126] => AMEdata(7719.4137,0.0577,true,8474.0396,18.3558,true), -"Th215" => AMEdata(7693.0266,0.0295,true,7844.8162,12.4010,true), [90,125] => AMEdata(7693.0266,0.0295,true,7844.8162,12.4010,true), -"Pa215" => AMEdata(7657.3733,0.3835,true,9726.6755,115.7273,true), [91,124] => AMEdata(7657.3733,0.3835,true,9726.6755,115.7273,true), -"U215" => AMEdata(7620.7821,0.4844,true,NaN ,NaN ,true), [92,123] => AMEdata(7620.7821,0.4844,true,NaN ,NaN ,true), -"Hg216" => AMEdata(7685,2,false,4261,565,false), [80,136] => AMEdata(7685,2,false,4261,565,false), -"Tl216" => AMEdata(7709,1,false,3231,424,false), [81,135] => AMEdata(7709,1,false,3231,424,false), -"Pb216" => AMEdata(7740,1,false,4904,207,false), [82,134] => AMEdata(7740,1,false,4904,207,false), -"Bi216" => AMEdata(7743.4996,0.0518,true,3826.6022,12.5129,true), [83,133] => AMEdata(7743.4996,0.0518,true,3826.6022,12.5129,true), -"Po216" => AMEdata(7758.8205,0.0084,true,5747.2116,2.2940,true), [84,132] => AMEdata(7758.8205,0.0084,true,5747.2116,2.2940,true), -"At216" => AMEdata(7753.0024,0.0166,true,4558.0565,7.4176,true), [85,131] => AMEdata(7753.0024,0.0166,true,4558.0565,7.4176,true), -"Rn216" => AMEdata(7758.6553,0.0267,true,6649.0156,8.2301,true), [86,130] => AMEdata(7758.6553,0.0267,true,6649.0156,8.2301,true), -"Fr216" => AMEdata(7742.4513,0.0193,true,5418.4334,7.9778,true), [87,129] => AMEdata(7742.4513,0.0193,true,5418.4334,7.9778,true), -"Ra216" => AMEdata(7737.3458,0.0371,true,7311.8466,10.6514,true), [88,128] => AMEdata(7737.3458,0.0371,true,7311.8466,10.6514,true), -"Ac216" => AMEdata(7711.2319,0.0427,true,5952.1319,15.4563,true), [89,127] => AMEdata(7711.2319,0.0427,true,5952.1319,15.4563,true), -"Th216" => AMEdata(7697.6617,0.0514,true,8694.2146,12.7841,true), [90,126] => AMEdata(7697.6617,0.0514,true,8694.2146,12.7841,true), -"Pa216" => AMEdata(7659.2006,0.1141,true,8052.0568,86.0552,true), [91,125] => AMEdata(7659.2006,0.1141,true,8052.0568,86.0552,true), -"U216" => AMEdata(7631.3072,0.1301,true,9894.2007,107.8586,true), [92,124] => AMEdata(7631.3072,0.1301,true,9894.2007,107.8586,true), -"Tl217" => AMEdata(7693,2,false,4282,500,false), [81,136] => AMEdata(7693,2,false,4282,500,false), -"Pb217" => AMEdata(7719,1,false,3321,361,false), [82,135] => AMEdata(7719,1,false,3321,361,false), -"Bi217" => AMEdata(7731.8491,0.0816,true,5215.3432,20.9327,true), [83,134] => AMEdata(7731.8491,0.0816,true,5215.3432,20.9327,true), -"Po217" => AMEdata(7741.3614,0.0302,true,3970.2015,6.6259,true), [84,133] => AMEdata(7741.3614,0.0302,true,3970.2015,6.6259,true), -"At217" => AMEdata(7744.6172,0.0230,true,5933.3980,6.0287,true), [85,132] => AMEdata(7744.6172,0.0230,true,5933.3980,6.0287,true), -"Rn217" => AMEdata(7744.4037,0.0193,true,4666.0643,6.9598,true), [86,131] => AMEdata(7744.4037,0.0193,true,4666.0643,6.9598,true), -"Fr217" => AMEdata(7737.7750,0.0301,true,6727.6772,7.5063,true), [87,130] => AMEdata(7737.7750,0.0301,true,6727.6772,7.5063,true), -"Ra217" => AMEdata(7726.9122,0.0325,true,5473.2485,10.5472,true), [88,129] => AMEdata(7726.9122,0.0325,true,5473.2485,10.5472,true), -"Ac217" => AMEdata(7710.3448,0.0517,true,7518.7333,14.5299,true), [89,128] => AMEdata(7710.3448,0.0517,true,7518.7333,14.5299,true), -"Th217" => AMEdata(7690.5945,0.0489,true,6164.0749,15.3576,true), [90,127] => AMEdata(7690.5945,0.0489,true,6164.0749,15.3576,true), -"Pa217" => AMEdata(7664.6438,0.0576,true,8840.3684,27.6346,true), [91,126] => AMEdata(7664.6438,0.0576,true,8840.3684,27.6346,true), -"U217" => AMEdata(7634,0,false,8167,85,false), [92,125] => AMEdata(7634,0,false,8167,85,false), -"Tl218" => AMEdata(7672,2,false,3021,565,false), [81,137] => AMEdata(7672,2,false,3021,565,false), -"Pb218" => AMEdata(7705,1,false,4702,424,false), [82,136] => AMEdata(7705,1,false,4702,424,false), -"Bi218" => AMEdata(7712.8280,0.1239,true,3585.2425,32.2948,true), [83,135] => AMEdata(7712.8280,0.1239,true,3585.2425,32.2948,true), -"Po218" => AMEdata(7731.5300,0.0090,true,5598.1188,6.6612,true), [84,134] => AMEdata(7731.5300,0.0090,true,5598.1188,6.6612,true), -"At218" => AMEdata(7729.1175,0.0528,true,4365.6980,12.4860,true), [85,133] => AMEdata(7729.1175,0.0528,true,4365.6980,12.4860,true), -"Rn218" => AMEdata(7738.7527,0.0106,true,6512.4708,4.4364,true), [86,132] => AMEdata(7738.7527,0.0106,true,6512.4708,4.4364,true), -"Fr218" => AMEdata(7726.7143,0.0194,true,5326.5408,7.5410,true), [87,131] => AMEdata(7726.7143,0.0194,true,5326.5408,7.5410,true), -"Ra218" => AMEdata(7725.0241,0.0450,true,7315.2974,11.9671,true), [88,130] => AMEdata(7725.0241,0.0450,true,7315.2974,11.9671,true), -"Ac218" => AMEdata(7702.1450,0.2643,true,5922.7941,58.6903,true), [89,129] => AMEdata(7702.1450,0.2643,true,5922.7941,58.6903,true), -"Th218" => AMEdata(7691.6026,0.0482,true,7910.3513,14.9407,true), [90,128] => AMEdata(7691.6026,0.0482,true,7910.3513,14.9407,true), -"Pa218" => AMEdata(7659.1935,0.0819,true,6476.4981,21.7566,true), [91,127] => AMEdata(7659.1935,0.0819,true,6476.4981,21.7566,true), -"U218" => AMEdata(7640.7191,0.0629,true,9147,82,false), [92,126] => AMEdata(7640.7191,0.0629,true,9147,82,false), -"Pb219" => AMEdata(7684,2,false,3081,500,false), [82,137] => AMEdata(7684,2,false,3081,500,false), -"Bi219" => AMEdata(7700,1,false,4968,202,false), [83,136] => AMEdata(7700,1,false,4968,202,false), -"Po219" => AMEdata(7713.3340,0.0723,true,3746.6091,15.9571,true), [84,135] => AMEdata(7713.3340,0.0723,true,3746.6091,15.9571,true), -"At219" => AMEdata(7720.1970,0.0148,true,5775.5152,11.9105,true), [85,134] => AMEdata(7720.1970,0.0148,true,5775.5152,11.9105,true), -"Rn219" => AMEdata(7723.7784,0.0096,true,4459.3941,3.0210,true), [86,133] => AMEdata(7723.7784,0.0096,true,4459.3941,3.0210,true), -"Fr219" => AMEdata(7721.1759,0.0314,true,6513.8192,7.9664,true), [87,132] => AMEdata(7721.1759,0.0314,true,6513.8192,7.9664,true), -"Ra219" => AMEdata(7714.0560,0.0311,true,5323.0217,11.8317,true), [88,131] => AMEdata(7714.0560,0.0311,true,5323.0217,11.8317,true), -"Ac219" => AMEdata(7700.5489,0.2351,true,7352.6098,77.2462,true), [89,130] => AMEdata(7700.5489,0.2351,true,7352.6098,77.2462,true), -"Th219" => AMEdata(7683.7655,0.2578,true,5975.2850,57.4273,true), [90,129] => AMEdata(7683.7655,0.2578,true,5975.2850,57.4273,true), -"Pa219" => AMEdata(7661.3783,0.3183,true,8137.6627,71.9486,true), [91,128] => AMEdata(7661.3783,0.3183,true,8137.6627,71.9486,true), -"U219" => AMEdata(7636.2867,0.0609,true,6670.0197,19.1308,true), [92,127] => AMEdata(7636.2867,0.0609,true,6670.0197,19.1308,true), -"Np219" => AMEdata(7604.6732,0.4199,true,NaN ,NaN ,true), [93,126] => AMEdata(7604.6732,0.4199,true,NaN ,NaN ,true), -"Pb220" => AMEdata(7670,2,false,4561,565,false), [82,138] => AMEdata(7670,2,false,4561,565,false), -"Bi220" => AMEdata(7681,1,false,3432,361,false), [83,137] => AMEdata(7681,1,false,3432,361,false), -"Po220" => AMEdata(7703.2244,0.0804,true,5489.2164,23.7485,true), [84,136] => AMEdata(7703.2244,0.0804,true,5489.2164,23.7485,true), -"At220" => AMEdata(7703.7033,0.0635,true,4091.5908,14.3424,true), [85,135] => AMEdata(7703.7033,0.0635,true,4091.5908,14.3424,true), -"Rn220" => AMEdata(7717.2552,0.0082,true,6288.6620,2.2734,true), [86,134] => AMEdata(7717.2552,0.0082,true,6288.6620,2.2734,true), -"Fr220" => AMEdata(7709.7430,0.0183,true,5205.9252,7.8607,true), [87,133] => AMEdata(7709.7430,0.0183,true,5205.9252,7.8607,true), -"Ra220" => AMEdata(7711.6879,0.0345,true,7193.0796,10.0740,true), [88,132] => AMEdata(7711.6879,0.0345,true,7193.0796,10.0740,true), -"Ac220" => AMEdata(7692.3515,0.0279,true,5897.1161,51.8053,true), [89,131] => AMEdata(7692.3515,0.0279,true,5897.1161,51.8053,true), -"Th220" => AMEdata(7684.4964,0.0622,true,7844.5604,58.0735,true), [90,130] => AMEdata(7684.4964,0.0622,true,7844.5604,58.0735,true), -"Pa220" => AMEdata(7655.5364,0.0666,true,6376.1443,71.2272,true), [91,129] => AMEdata(7655.5364,0.0666,true,6376.1443,71.2272,true), -"U220" => AMEdata(7640,0,false,8354,101,false), [92,128] => AMEdata(7640,0,false,8354,101,false), -"Np220" => AMEdata(7602.0758,0.1396,true,7033.2467,96.9631,true), [93,127] => AMEdata(7602.0758,0.1396,true,7033.2467,96.9631,true), -"Bi221" => AMEdata(7668,1,false,4831,424,false), [83,138] => AMEdata(7668,1,false,4831,424,false), -"Po221" => AMEdata(7684.4814,0.0885,true,3561.0236,26.3795,true), [84,137] => AMEdata(7684.4814,0.0885,true,3561.0236,26.3795,true), -"At221" => AMEdata(7694.4754,0.0632,true,5664.3373,19.7600,true), [85,136] => AMEdata(7694.4754,0.0632,true,5664.3373,19.7600,true), -"Rn221" => AMEdata(7701.3941,0.0259,true,4211.9573,5.8073,true), [86,135] => AMEdata(7701.3941,0.0259,true,4211.9573,5.8073,true), -"Fr221" => AMEdata(7703.2572,0.0221,true,6276.3989,6.2181,true), [87,134] => AMEdata(7703.2572,0.0221,true,6276.3989,6.2181,true), -"Ra221" => AMEdata(7701.1352,0.0210,true,5379.5324,8.7557,true), [88,133] => AMEdata(7701.1352,0.0210,true,5379.5324,8.7557,true), -"Ac221" => AMEdata(7690.5039,0.2575,true,7284.0249,57.1978,true), [89,132] => AMEdata(7690.5039,0.2575,true,7284.0249,57.1978,true), -"Th221" => AMEdata(7676.0640,0.0362,true,5820.9300,15.7719,true), [90,131] => AMEdata(7676.0640,0.0362,true,5820.9300,15.7719,true), -"Pa221" => AMEdata(7656.9809,0.2687,true,7974.7783,61.1613,true), [91,130] => AMEdata(7656.9809,0.2687,true,7974.7783,61.1613,true), -"U221" => AMEdata(7634.6849,0.3264,true,6565,124,false), [92,129] => AMEdata(7634.6849,0.3264,true,6565,124,false), -"Np221" => AMEdata(7607,1,false,8636,203,false), [93,128] => AMEdata(7607,1,false,8636,203,false), -"Pu221" => AMEdata(7576,1,false,NaN ,NaN ,true), [94,127] => AMEdata(7576,1,false,NaN ,NaN ,true), -"Bi222" => AMEdata(7648,1,false,3322,424,false), [83,139] => AMEdata(7648,1,false,3322,424,false), -"Po222" => AMEdata(7674.0054,0.1804,true,5358.8072,44.5757,true), [84,138] => AMEdata(7674.0054,0.1804,true,5358.8072,44.5757,true), -"At222" => AMEdata(7677.3878,0.0713,true,3901.0190,21.1184,true), [85,137] => AMEdata(7677.3878,0.0713,true,3901.0190,21.1184,true), -"Rn222" => AMEdata(7694.4991,0.0088,true,6170.7153,5.8402,true), [86,136] => AMEdata(7694.4991,0.0088,true,6170.7153,5.8402,true), -"Fr222" => AMEdata(7690.9474,0.0336,true,4970.4660,8.9110,true), [87,135] => AMEdata(7690.9474,0.0336,true,4970.4660,8.9110,true), -"Ra222" => AMEdata(7696.6931,0.0201,true,6714.9899,6.2331,true), [88,134] => AMEdata(7696.6931,0.0201,true,6714.9899,6.2331,true), -"Ac222" => AMEdata(7682.8015,0.0212,true,5980.5691,57.0624,true), [89,133] => AMEdata(7682.8015,0.0212,true,5980.5691,57.0624,true), -"Th222" => AMEdata(7676.6592,0.0460,true,7808.2050,12.8705,true), [90,132] => AMEdata(7676.6592,0.0460,true,7808.2050,12.8705,true), -"Pa222" => AMEdata(7651.2373,0.3901,true,6381.8941,105.0026,true), [91,131] => AMEdata(7651.2373,0.3901,true,6381.8941,105.0026,true), -"U222" => AMEdata(7637.7651,0.2342,true,8318.4802,88.9202,true), [92,130] => AMEdata(7637.7651,0.2342,true,8318.4802,88.9202,true), -"Np222" => AMEdata(7602.7013,0.1714,true,6707,204,false), [93,129] => AMEdata(7602.7013,0.1714,true,6707,204,false), -"Pu222" => AMEdata(7582,1,false,8941,424,false), [94,128] => AMEdata(7582,1,false,8941,424,false), -"Bi223" => AMEdata(7636,2,false,4781,500,false), [83,140] => AMEdata(7636,2,false,4781,500,false), -"Po223" => AMEdata(7655,1,false,3479,200,false), [84,139] => AMEdata(7655,1,false,3479,200,false), -"At223" => AMEdata(7668.0557,0.0627,true,5596.3382,21.1184,true), [85,138] => AMEdata(7668.0557,0.0627,true,5596.3382,21.1184,true), -"Rn223" => AMEdata(7678.1720,0.0351,true,4053.5366,8.0599,true), [86,137] => AMEdata(7678.1720,0.0351,true,4053.5366,8.0599,true), -"Fr223" => AMEdata(7683.6655,0.0087,true,6067.0918,7.6981,true), [87,136] => AMEdata(7683.6655,0.0087,true,6067.0918,7.6981,true), -"Ra223" => AMEdata(7685.3101,0.0094,true,5158.2782,4.7922,true), [88,135] => AMEdata(7685.3101,0.0094,true,5158.2782,4.7922,true), -"Ac223" => AMEdata(7679.1479,0.0312,true,6868.0606,8.2833,true), [89,134] => AMEdata(7679.1479,0.0312,true,6868.0606,8.2833,true), -"Th223" => AMEdata(7668.6426,0.0356,true,5888.9550,12.8389,true), [90,133] => AMEdata(7668.6426,0.0356,true,5888.9550,12.8389,true), -"Pa223" => AMEdata(7651.8957,0.3392,true,7798.0646,114.9703,true), [91,132] => AMEdata(7651.8957,0.3392,true,7798.0646,114.9703,true), -"U223" => AMEdata(7631.7611,0.2648,true,6298.8738,78.6787,true), [92,131] => AMEdata(7631.7611,0.2648,true,6298.8738,78.6787,true), -"Np223" => AMEdata(7607.5654,0.3716,true,8687.3764,91.1786,true), [93,130] => AMEdata(7607.5654,0.3716,true,8687.3764,91.1786,true), -"Pu223" => AMEdata(7580,1,false,7010,424,false), [94,129] => AMEdata(7580,1,false,7010,424,false), -"Am223" => AMEdata(7547,1,false,NaN ,NaN ,true), [95,128] => AMEdata(7547,1,false,NaN ,NaN ,true), -"Bi224" => AMEdata(7616,2,false,3242,565,false), [83,141] => AMEdata(7616,2,false,3242,565,false), -"Po224" => AMEdata(7644,1,false,5240,277,false), [84,140] => AMEdata(7644,1,false,5240,277,false), -"At224" => AMEdata(7650.7354,0.0998,true,3788.3082,26.3631,true), [85,139] => AMEdata(7650.7354,0.0998,true,3788.3082,26.3631,true), -"Rn224" => AMEdata(7670.7514,0.0438,true,6015.9581,12.5501,true), [86,138] => AMEdata(7670.7514,0.0438,true,6015.9581,12.5501,true), -"Fr224" => AMEdata(7670.3680,0.0499,true,4705.0330,11.3435,true), [87,137] => AMEdata(7670.3680,0.0499,true,4705.0330,11.3435,true), -"Ra224" => AMEdata(7679.9236,0.0081,true,6478.7305,2.2609,true), [88,136] => AMEdata(7679.9236,0.0081,true,6478.7305,2.2609,true), -"Ac224" => AMEdata(7670.1438,0.0183,true,5662.2252,7.9549,true), [89,135] => AMEdata(7670.1438,0.0183,true,5662.2252,7.9549,true), -"Th224" => AMEdata(7667.7162,0.0429,true,7461.1394,12.3576,true), [90,134] => AMEdata(7667.7162,0.0429,true,7461.1394,12.3576,true), -"Pa224" => AMEdata(7646.9612,0.0339,true,6546.5814,75.9868,true), [91,133] => AMEdata(7646.9612,0.0339,true,6546.5814,75.9868,true), -"U224" => AMEdata(7635.0742,0.0681,true,8373.9058,60.9737,true), [92,132] => AMEdata(7635.0742,0.0681,true,8373.9058,60.9737,true), -"Np224" => AMEdata(7603.5032,0.1291,true,6697.6533,87.7652,true), [93,131] => AMEdata(7603.5032,0.1291,true,6697.6533,87.7652,true), -"Pu224" => AMEdata(7586,1,false,8912,424,false), [94,130] => AMEdata(7586,1,false,8912,424,false), -"Am224" => AMEdata(7546,2,false,7511,500,false), [95,129] => AMEdata(7546,2,false,7511,500,false), -"Po225" => AMEdata(7626,1,false,3402,358,false), [84,141] => AMEdata(7626,1,false,3402,358,false), -"At225" => AMEdata(7641,1,false,5483,301,false), [85,140] => AMEdata(7641,1,false,5483,301,false), -"Rn225" => AMEdata(7654.3581,0.0495,true,3982.2733,14.8462,true), [86,139] => AMEdata(7654.3581,0.0495,true,3982.2733,14.8462,true), -"Fr225" => AMEdata(7662.9412,0.0532,true,5999.3305,16.3754,true), [87,138] => AMEdata(7662.9412,0.0532,true,5999.3305,16.3754,true), -"Ra225" => AMEdata(7667.5866,0.0115,true,4904.1070,2.7922,true), [88,137] => AMEdata(7667.5866,0.0115,true,4904.1070,2.7922,true), -"Ac225" => AMEdata(7665.6906,0.0211,true,6668.1608,6.1585,true), [89,136] => AMEdata(7665.6906,0.0211,true,6668.1608,6.1585,true), -"Th225" => AMEdata(7659.2229,0.0226,true,5756.7058,10.7574,true), [90,135] => AMEdata(7659.2229,0.0226,true,5756.7058,10.7574,true), -"Pa225" => AMEdata(7646.6504,0.3639,true,7577.0291,82.1947,true), [91,134] => AMEdata(7646.6504,0.3639,true,7577.0291,82.1947,true), -"U225" => AMEdata(7629.7717,0.0442,true,6442.0074,18.1413,true), [92,133] => AMEdata(7629.7717,0.0442,true,6442.0074,18.1413,true), -"Np225" => AMEdata(7607.4231,0.4072,true,8485.4677,96.0753,true), [93,132] => AMEdata(7607.4231,0.4072,true,8485.4677,96.0753,true), -"Pu225" => AMEdata(7583,1,false,7051,424,false), [94,131] => AMEdata(7583,1,false,7051,424,false), -"Am225" => AMEdata(7553,2,false,8941,565,false), [95,130] => AMEdata(7553,2,false,8941,565,false), -"Po226" => AMEdata(7614,2,false,5103,500,false), [84,142] => AMEdata(7614,2,false,5103,500,false), -"At226" => AMEdata(7624,1,false,3711,424,false), [85,141] => AMEdata(7624,1,false,3711,424,false), -"Rn226" => AMEdata(7646.4108,0.0464,true,5858.2675,15.2924,true), [86,140] => AMEdata(7646.4108,0.0464,true,5858.2675,15.2924,true), -"Fr226" => AMEdata(7648.3768,0.0276,true,4371.3805,13.4916,true), [87,139] => AMEdata(7648.3768,0.0276,true,4371.3805,13.4916,true), -"Ra226" => AMEdata(7661.9636,0.0085,true,6396.7859,2.8511,true), [88,138] => AMEdata(7661.9636,0.0085,true,6396.7859,2.8511,true), -"Ac226" => AMEdata(7655.6628,0.0137,true,5399.4221,5.5019,true), [89,137] => AMEdata(7655.6628,0.0137,true,5399.4221,5.5019,true), -"Th226" => AMEdata(7657.1195,0.0198,true,7183.8616,6.6054,true), [90,136] => AMEdata(7657.1195,0.0198,true,7183.8616,6.6054,true), -"Pa226" => AMEdata(7641.1093,0.0496,true,6394.3584,82.6084,true), [91,135] => AMEdata(7641.1093,0.0496,true,6394.3584,82.6084,true), -"U226" => AMEdata(7631.9166,0.0490,true,8114.5216,14.7859,true), [92,134] => AMEdata(7631.9166,0.0490,true,8114.5216,14.7859,true), -"Np226" => AMEdata(7604.1714,0.4516,true,6872.5393,137.1480,true), [93,133] => AMEdata(7604.1714,0.4516,true,6872.5393,137.1480,true), -"Pu226" => AMEdata(7588,1,false,8742,361,false), [94,132] => AMEdata(7588,1,false,8742,361,false), -"Am226" => AMEdata(7552,1,false,7492,500,false), [95,131] => AMEdata(7552,1,false,7492,500,false), -"Po227" => AMEdata(7596,2,false,3339,566,false), [84,143] => AMEdata(7596,2,false,3339,566,false), -"At227" => AMEdata(7613,1,false,5301,424,false), [85,142] => AMEdata(7613,1,false,5301,424,false), -"Rn227" => AMEdata(7630.0508,0.0621,true,3932.6771,17.5590,true), [86,141] => AMEdata(7630.0508,0.0621,true,3932.6771,17.5590,true), -"Fr227" => AMEdata(7640.7162,0.0260,true,5909.4124,8.5795,true), [87,140] => AMEdata(7640.7162,0.0260,true,5909.4124,8.5795,true), -"Ra227" => AMEdata(7648.3048,0.0086,true,4561.4300,0.2700,true), [88,139] => AMEdata(7648.3048,0.0086,true,4561.4300,0.2700,true), -"Ac227" => AMEdata(7650.7084,0.0085,true,6531.0041,3.3355,true), [89,138] => AMEdata(7650.7084,0.0085,true,6531.0041,3.3355,true), -"Th227" => AMEdata(7647.4591,0.0092,true,5464.2083,4.8141,true), [90,137] => AMEdata(7647.4591,0.0092,true,5464.2083,4.8141,true), -"Pa227" => AMEdata(7639.4945,0.0320,true,7274.5471,13.2949,true), [91,136] => AMEdata(7639.4945,0.0320,true,7274.5471,13.2949,true), -"U227" => AMEdata(7626.2918,0.0375,true,6355.0820,13.8696,true), [92,135] => AMEdata(7626.2918,0.0375,true,6355.0820,13.8696,true), -"Np227" => AMEdata(7607.2771,0.3392,true,8309.1764,127.8342,true), [93,134] => AMEdata(7607.2771,0.3392,true,8309.1764,127.8342,true), -"Pu227" => AMEdata(7585,0,false,6931,224,false), [94,133] => AMEdata(7585,0,false,6931,224,false), -"Am227" => AMEdata(7558,1,false,8861,361,false), [95,132] => AMEdata(7558,1,false,8861,361,false), -"At228" => AMEdata(7596,2,false,3622,500,false), [85,143] => AMEdata(7596,2,false,3622,500,false), -"Rn228" => AMEdata(7621.6457,0.0775,true,5713.6863,22.6061,true), [86,142] => AMEdata(7621.6457,0.0775,true,5713.6863,22.6061,true), -"Fr228" => AMEdata(7626.3689,0.0295,true,4369.5420,8.9502,true), [87,141] => AMEdata(7626.3689,0.0295,true,4369.5420,8.9502,true), -"Ra228" => AMEdata(7642.4289,0.0088,true,6308.5876,2.3347,true), [88,140] => AMEdata(7642.4289,0.0088,true,6308.5876,2.3347,true), -"Ac228" => AMEdata(7639.1973,0.0092,true,5026.1790,2.4243,true), [89,139] => AMEdata(7639.1973,0.0092,true,5026.1790,2.4243,true), -"Th228" => AMEdata(7645.0807,0.0079,true,7105.1775,2.2521,true), [90,138] => AMEdata(7645.0807,0.0079,true,7105.1775,2.2521,true), -"Pa228" => AMEdata(7632.2076,0.0190,true,5978.0899,8.3605,true), [91,137] => AMEdata(7632.2076,0.0190,true,5978.0899,8.3605,true), -"U228" => AMEdata(7627.4763,0.0591,true,7896.3508,15.8542,true), [92,136] => AMEdata(7627.4763,0.0591,true,7896.3508,15.8542,true), -"Np228" => AMEdata(7604,0,false,6825,126,false), [93,135] => AMEdata(7604,0,false,6825,126,false), -"Pu228" => AMEdata(7590.4039,0.1024,true,8733,102,false), [94,134] => AMEdata(7590.4039,0.1024,true,8733,102,false), -"Am228" => AMEdata(7557,1,false,7402,283,false), [95,133] => AMEdata(7557,1,false,7402,283,false), -"At229" => AMEdata(7585,2,false,5062,565,false), [85,144] => AMEdata(7585,2,false,5062,565,false), -"Rn229" => AMEdata(7605.6227,0.0569,true,3952.3845,21.9671,true), [86,143] => AMEdata(7605.6227,0.0569,true,3952.3845,21.9671,true), -"Fr229" => AMEdata(7618.3380,0.0218,true,5787.2858,8.3860,true), [87,142] => AMEdata(7618.3380,0.0218,true,5787.2858,8.3860,true), -"Ra229" => AMEdata(7628.4862,0.0674,true,4449.5495,15.5692,true), [88,141] => AMEdata(7628.4862,0.0674,true,4449.5495,15.5692,true), -"Ac229" => AMEdata(7633.2446,0.0529,true,6276.0358,12.2890,true), [89,140] => AMEdata(7633.2446,0.0529,true,6276.0358,12.2890,true), -"Th229" => AMEdata(7634.6510,0.0105,true,5256.7004,2.6090,true), [90,139] => AMEdata(7634.6510,0.0105,true,5256.7004,2.6090,true), -"Pa229" => AMEdata(7629.8752,0.0143,true,7098.0687,5.3116,true), [91,138] => AMEdata(7629.8752,0.0143,true,7098.0687,5.3116,true), -"U229" => AMEdata(7620.7218,0.0259,true,6080.6990,14.6412,true), [92,137] => AMEdata(7620.7218,0.0259,true,6080.6990,14.6412,true), -"Np229" => AMEdata(7605.9921,0.4418,true,8095,142,false), [93,136] => AMEdata(7605.9921,0.4418,true,8095,142,false), -"Pu229" => AMEdata(7586.8834,0.2648,true,6784.2032,64.9558,true), [94,135] => AMEdata(7586.8834,0.2648,true,6784.2032,64.9558,true), -"Am229" => AMEdata(7562.5697,0.4644,true,8741,227,false), [95,134] => AMEdata(7562.5697,0.4644,true,8741,227,false), -"Rn230" => AMEdata(7595,1,false,5264,201,false), [86,144] => AMEdata(7595,1,false,5264,201,false), -"Fr230" => AMEdata(7603.7052,0.0284,true,4252.8029,8.2341,true), [87,143] => AMEdata(7603.7052,0.0284,true,4252.8029,8.2341,true), -"Ra230" => AMEdata(7621.9144,0.0448,true,6116.9749,18.5589,true), [88,142] => AMEdata(7621.9144,0.0448,true,6116.9749,18.5589,true), -"Ac230" => AMEdata(7621.4604,0.0689,true,4922.8680,19.9348,true), [89,141] => AMEdata(7621.4604,0.0689,true,4922.8680,19.9348,true), -"Th230" => AMEdata(7630.9974,0.0053,true,6794.3235,2.2089,true), [90,140] => AMEdata(7630.9974,0.0053,true,6794.3235,2.2089,true), -"Pa230" => AMEdata(7621.8958,0.0132,true,5794.6232,4.2208,true), [91,139] => AMEdata(7621.8958,0.0132,true,5794.6232,4.2208,true), -"U230" => AMEdata(7620.9227,0.0196,true,7666.9211,7.2944,true), [92,138] => AMEdata(7620.9227,0.0196,true,7666.9211,7.2944,true), -"Np230" => AMEdata(7601.7751,0.2392,true,6636.0801,115.1469,true), [93,137] => AMEdata(7601.7751,0.2392,true,6636.0801,115.1469,true), -"Pu230" => AMEdata(7591.0016,0.0628,true,8534.0720,62.3108,true), [94,136] => AMEdata(7591.0016,0.0628,true,8534.0720,62.3108,true), -"Am230" => AMEdata(7562,1,false,7380,178,false), [95,135] => AMEdata(7562,1,false,7380,178,false), -"Rn231" => AMEdata(7579,1,false,3691,361,false), [86,145] => AMEdata(7579,1,false,3691,361,false), -"Fr231" => AMEdata(7594.5009,0.0335,true,5477.5117,10.1274,true), [87,144] => AMEdata(7594.5009,0.0335,true,5477.5117,10.1274,true), -"Ra231" => AMEdata(7607.8418,0.0492,true,4371.1358,15.3390,true), [88,143] => AMEdata(7607.8418,0.0492,true,4371.1358,15.3390,true), -"Ac231" => AMEdata(7615.0768,0.0565,true,6146.8512,20.5140,true), [89,142] => AMEdata(7615.0768,0.0565,true,6146.8512,20.5140,true), -"Th231" => AMEdata(7620.1188,0.0053,true,5118.0192,0.1981,true), [90,141] => AMEdata(7620.1188,0.0053,true,5118.0192,0.1981,true), -"Pa231" => AMEdata(7618.4267,0.0077,true,6820.5232,3.1819,true), [91,140] => AMEdata(7618.4267,0.0077,true,6820.5232,3.1819,true), -"U231" => AMEdata(7613.3879,0.0116,true,5880.3832,5.1184,true), [92,139] => AMEdata(7613.3879,0.0116,true,5880.3832,5.1184,true), -"Np231" => AMEdata(7602.1321,0.2214,true,7684.2471,75.1050,true), [93,138] => AMEdata(7602.1321,0.2214,true,7684.2471,75.1050,true), -"Pu231" => AMEdata(7587.1224,0.0955,true,6694.9109,26.3229,true), [94,137] => AMEdata(7587.1224,0.0955,true,6694.9109,26.3229,true), -"Am231" => AMEdata(7566,1,false,8533,332,false), [95,136] => AMEdata(7566,1,false,8533,332,false), -"Cm231" => AMEdata(7542,1,false,NaN ,NaN ,true), [96,135] => AMEdata(7542,1,false,NaN ,NaN ,true), -"Fr232" => AMEdata(7579.3481,0.0602,true,4079.0586,15.9688,true), [87,145] => AMEdata(7579.3481,0.0602,true,4079.0586,15.9688,true), -"Ra232" => AMEdata(7600.0099,0.0394,true,5790.8509,14.5950,true), [88,144] => AMEdata(7600.0099,0.0394,true,5790.8509,14.5950,true), -"Ac232" => AMEdata(7602.4245,0.0562,true,4679.7480,18.4426,true), [89,143] => AMEdata(7602.4245,0.0562,true,4679.7480,18.4426,true), -"Th232" => AMEdata(7615.0338,0.0061,true,6440.4187,1.0715,true), [90,142] => AMEdata(7615.0338,0.0061,true,6440.4187,1.0715,true), -"Pa232" => AMEdata(7609.5072,0.0330,true,5549.1072,7.6800,true), [91,141] => AMEdata(7609.5072,0.0330,true,5549.1072,7.6800,true), -"U232" => AMEdata(7611.8984,0.0078,true,7267.8244,2.8016,true), [92,140] => AMEdata(7611.8984,0.0078,true,7267.8244,2.8016,true), -"Np232" => AMEdata(7597,0,false,6336,112,false), [93,139] => AMEdata(7597,0,false,6336,112,false), -"Pu232" => AMEdata(7588.9839,0.0728,true,8018.9803,27.7335,true), [94,138] => AMEdata(7588.9839,0.0728,true,8018.9803,27.7335,true), -"Am232" => AMEdata(7564,1,false,7062,424,false), [95,137] => AMEdata(7564,1,false,7062,424,false), -"Cm232" => AMEdata(7548,1,false,9008,361,false), [96,136] => AMEdata(7548,1,false,9008,361,false), -"Fr233" => AMEdata(7569.2398,0.0840,true,5224.1000,24.0390,true), [87,146] => AMEdata(7569.2398,0.0840,true,5224.1000,24.0390,true), -"Ra233" => AMEdata(7585.5644,0.0369,true,4234.2115,12.5596,true), [88,145] => AMEdata(7585.5644,0.0369,true,4234.2115,12.5596,true), -"Ac233" => AMEdata(7595.1939,0.0560,true,5917.7037,18.4426,true), [89,144] => AMEdata(7595.1939,0.0560,true,5917.7037,18.4426,true), -"Th233" => AMEdata(7602.8937,0.0061,true,4786.3856,0.0928,true), [90,143] => AMEdata(7602.8937,0.0061,true,4786.3856,0.0928,true), -"Pa233" => AMEdata(7604.8675,0.0057,true,6528.4564,7.6442,true), [91,142] => AMEdata(7604.8675,0.0057,true,6528.4564,7.6442,true), -"U233" => AMEdata(7603.9574,0.0097,true,5761.6522,2.4922,true), [92,141] => AMEdata(7603.9574,0.0097,true,5761.6522,2.4922,true), -"Np233" => AMEdata(7596.1816,0.2188,true,7482,112,false), [93,140] => AMEdata(7596.1816,0.2188,true,7482,112,false), -"Pu233" => AMEdata(7583.7968,0.2325,true,6380.3971,56.7266,true), [94,139] => AMEdata(7583.7968,0.2325,true,6380.3971,56.7266,true), -"Am233" => AMEdata(7567,0,false,8206,321,false), [95,138] => AMEdata(7567,0,false,8206,321,false), -"Cm233" => AMEdata(7546.0020,0.3480,true,7111,217,false), [96,137] => AMEdata(7546.0020,0.3480,true,7111,217,false), -"Bk233" => AMEdata(7519,1,false,NaN ,NaN ,true), [97,136] => AMEdata(7519,1,false,NaN ,NaN ,true), -"Ra234" => AMEdata(7576.5439,0.0358,true,5474.7506,12.0120,true), [88,146] => AMEdata(7576.5439,0.0358,true,5474.7506,12.0120,true), -"Ac234" => AMEdata(7582.1297,0.0597,true,4538.1609,19.1127,true), [89,145] => AMEdata(7582.1297,0.0597,true,4538.1609,19.1127,true), -"Th234" => AMEdata(7596.8557,0.0111,true,6190.0023,2.5741,true), [90,144] => AMEdata(7596.8557,0.0111,true,6190.0023,2.5741,true), -"Pa234" => AMEdata(7594.6837,0.0175,true,5221.8585,4.0585,true), [91,143] => AMEdata(7594.6837,0.0175,true,5221.8585,4.0585,true), -"U234" => AMEdata(7600.7160,0.0048,true,6845.4697,2.0011,true), [92,142] => AMEdata(7600.7160,0.0048,true,6845.4697,2.0011,true), -"Np234" => AMEdata(7589.6382,0.0359,true,6065.0433,51.6466,true), [93,141] => AMEdata(7589.6382,0.0359,true,6065.0433,51.6466,true), -"Pu234" => AMEdata(7584.6061,0.0291,true,7773.1673,54.5810,true), [94,140] => AMEdata(7584.6061,0.0291,true,7773.1673,54.5810,true), -"Am234" => AMEdata(7564,1,false,6895,196,false), [95,139] => AMEdata(7564,1,false,6895,196,false), -"Cm234" => AMEdata(7550.6868,0.0730,true,8642.2466,82.8580,true), [96,138] => AMEdata(7550.6868,0.0730,true,8642.2466,82.8580,true), -"Bk234" => AMEdata(7519,1,false,7447,278,false), [97,137] => AMEdata(7519,1,false,7447,278,false), -"Ra235" => AMEdata(7561,1,false,3872,300,false), [88,147] => AMEdata(7561,1,false,3872,300,false), -"Ac235" => AMEdata(7573.5051,0.0595,true,5555.3525,19.7600,true), [89,146] => AMEdata(7573.5051,0.0595,true,5555.3525,19.7600,true), -"Th235" => AMEdata(7584.3862,0.0555,true,4666.5225,13.2954,true), [90,145] => AMEdata(7584.3862,0.0555,true,4666.5225,13.2954,true), -"Pa235" => AMEdata(7588.4139,0.0595,true,6121.2873,14.5599,true), [91,144] => AMEdata(7588.4139,0.0595,true,6121.2873,14.5599,true), -"U235" => AMEdata(7590.9151,0.0048,true,5297.4952,0.2319,true), [92,143] => AMEdata(7590.9151,0.0048,true,5297.4952,0.2319,true), -"Np235" => AMEdata(7587.0571,0.0059,true,6983.0794,8.3670,true), [93,142] => AMEdata(7587.0571,0.0059,true,6983.0794,8.3670,true), -"Pu235" => AMEdata(7578.8799,0.0873,true,6238.9580,21.5888,true), [94,141] => AMEdata(7578.8799,0.0873,true,6238.9580,21.5888,true), -"Am235" => AMEdata(7565.1582,0.2246,true,7908,168,false), [95,140] => AMEdata(7565.1582,0.2246,true,7908,168,false), -"Cm235" => AMEdata(7547,0,false,6780,104,false), [96,139] => AMEdata(7547,0,false,6780,104,false), -"Bk235" => AMEdata(7524,2,false,8697,429,false), [97,138] => AMEdata(7524,2,false,8697,429,false), -"Ac236" => AMEdata(7559.2423,0.1618,true,4207.4805,40.6669,true), [89,147] => AMEdata(7559.2423,0.1618,true,4207.4805,40.6669,true), -"Th236" => AMEdata(7576.9688,0.0592,true,5833.8692,19.1127,true), [90,146] => AMEdata(7576.9688,0.0592,true,5833.8692,19.1127,true), -"Pa236" => AMEdata(7577.5573,0.0592,true,5026.2638,19.7600,true), [91,145] => AMEdata(7577.5573,0.0592,true,5026.2638,19.7600,true), -"U236" => AMEdata(7586.4854,0.0047,true,6545.5184,0.2590,true), [92,144] => AMEdata(7586.4854,0.0047,true,6545.5184,0.2590,true), -"Np236" => AMEdata(7579.2148,0.2136,true,5736.2687,50.4196,true), [93,143] => AMEdata(7579.2148,0.2136,true,5736.2687,50.4196,true), -"Pu236" => AMEdata(7577.9192,0.0077,true,7352.1562,20.5391,true), [94,142] => AMEdata(7577.9192,0.0077,true,7352.1562,20.5391,true), -"Am236" => AMEdata(7561,1,false,6655,130,false), [95,141] => AMEdata(7561,1,false,6655,130,false), -"Cm236" => AMEdata(7550.3090,0.0747,true,8232,104,false), [96,140] => AMEdata(7550.3090,0.0747,true,8232,104,false), -"Bk236" => AMEdata(7523,2,false,7300,539,false), [97,139] => AMEdata(7523,2,false,7300,539,false), -"Ac237" => AMEdata(7550,2,false,5272,401,false), [89,148] => AMEdata(7550,2,false,5272,401,false), -"Th237" => AMEdata(7563.4433,0.0668,true,4371.4235,21.1184,true), [90,147] => AMEdata(7563.4433,0.0668,true,4371.4235,21.1184,true), -"Pa237" => AMEdata(7570.3847,0.0550,true,5877.6495,19.1127,true), [91,146] => AMEdata(7570.3847,0.0550,true,5877.6495,19.1127,true), -"U237" => AMEdata(7576.1026,0.0051,true,5125.7669,0.4621,true), [92,145] => AMEdata(7576.1026,0.0051,true,5125.7669,0.4621,true), -"Np237" => AMEdata(7574.9895,0.0047,true,6577.8124,50.4154,true), [93,144] => AMEdata(7574.9895,0.0047,true,6577.8124,50.4154,true), -"Pu237" => AMEdata(7570.7599,0.0072,true,5881.1640,2.0756,true), [94,143] => AMEdata(7570.7599,0.0072,true,5881.1640,2.0756,true), -"Am237" => AMEdata(7561,0,false,7542,133,false), [95,142] => AMEdata(7561,0,false,7542,133,false), -"Cm237" => AMEdata(7546.6241,0.3139,true,6676.9869,76.4446,true), [96,141] => AMEdata(7546.6241,0.3139,true,6676.9869,76.4446,true), -"Bk237" => AMEdata(7527,1,false,8403,428,false), [97,140] => AMEdata(7527,1,false,8403,428,false), -"Cf237" => AMEdata(7503.3507,0.4107,true,NaN ,NaN ,true), [98,139] => AMEdata(7503.3507,0.4107,true,NaN ,NaN ,true), -"Th238" => AMEdata(7555,1,false,5501,284,false), [90,148] => AMEdata(7555,1,false,5501,284,false), -"Pa238" => AMEdata(7558.3449,0.0665,true,4704.8984,20.5140,true), [91,147] => AMEdata(7558.3449,0.0665,true,4704.8984,20.5140,true), -"U238" => AMEdata(7570.1262,0.0063,true,6153.7190,1.2606,true), [92,146] => AMEdata(7570.1262,0.0063,true,6153.7190,1.2606,true), -"Np238" => AMEdata(7566.2220,0.0048,true,5488.3200,0.2000,true), [93,145] => AMEdata(7566.2220,0.0048,true,5488.3200,0.2000,true), -"Pu238" => AMEdata(7568.3611,0.0048,true,6999.8321,1.3459,true), [94,144] => AMEdata(7568.3611,0.0048,true,6999.8321,1.3459,true), -"Am238" => AMEdata(7555.5853,0.2475,true,6220,84,false), [95,143] => AMEdata(7555.5853,0.2475,true,6220,84,false), -"Cm238" => AMEdata(7547.9966,0.0514,true,7873.2662,75.3826,true), [96,142] => AMEdata(7547.9966,0.0514,true,7873.2662,75.3826,true), -"Bk238" => AMEdata(7525,1,false,7065,344,false), [97,141] => AMEdata(7525,1,false,7065,344,false), -"Cf238" => AMEdata(7509,1,false,8732,314,false), [98,140] => AMEdata(7509,1,false,8732,314,false), -"Th239" => AMEdata(7540,2,false,4096,490,false), [90,149] => AMEdata(7540,2,false,4096,490,false), -"Pa239" => AMEdata(7550,1,false,5628,196,false), [91,148] => AMEdata(7550,1,false,5628,196,false), -"U239" => AMEdata(7558.5624,0.0063,true,4806.3822,0.1720,true), [92,147] => AMEdata(7558.5624,0.0063,true,4806.3822,0.1720,true), -"Np239" => AMEdata(7560.5680,0.0055,true,6214.9108,0.9939,true), [93,146] => AMEdata(7560.5680,0.0055,true,6214.9108,0.9939,true), -"Pu239" => AMEdata(7560.3187,0.0047,true,5646.2465,0.3079,true), [94,145] => AMEdata(7560.3187,0.0047,true,5646.2465,0.3079,true), -"Am239" => AMEdata(7553.6891,0.0083,true,7102.3794,58.9237,true), [95,144] => AMEdata(7553.6891,0.0083,true,7102.3794,58.9237,true), -"Cm239" => AMEdata(7543.0659,0.6279,true,6369.5591,150.5640,true), [96,143] => AMEdata(7543.0659,0.6279,true,6369.5591,150.5640,true), -"Bk239" => AMEdata(7527,1,false,8038,329,false), [97,142] => AMEdata(7527,1,false,8038,329,false), -"Cf239" => AMEdata(7507,1,false,7147,321,false), [98,141] => AMEdata(7507,1,false,7147,321,false), -"Es239" => AMEdata(7481,1,false,NaN ,NaN ,true), [99,140] => AMEdata(7481,1,false,NaN ,NaN ,true), -"Pa240" => AMEdata(7537,1,false,4398,280,false), [91,149] => AMEdata(7537,1,false,4398,280,false), -"U240" => AMEdata(7551.7705,0.0106,true,5928.4888,2.8589,true), [92,148] => AMEdata(7551.7705,0.0106,true,5928.4888,2.8589,true), -"Np240" => AMEdata(7550.1743,0.0710,true,5066.0939,17.0381,true), [93,147] => AMEdata(7550.1743,0.0710,true,5066.0939,17.0381,true), -"Pu240" => AMEdata(7556.0433,0.0046,true,6534.2186,0.2311,true), [94,146] => AMEdata(7556.0433,0.0046,true,6534.2186,0.2311,true), -"Am240" => AMEdata(7547.0136,0.0576,true,5951.5686,13.8890,true), [95,145] => AMEdata(7547.0136,0.0576,true,5951.5686,13.8890,true), -"Cm240" => AMEdata(7542.8617,0.0079,true,7494.0580,150.0740,true), [96,144] => AMEdata(7542.8617,0.0079,true,7494.0580,150.0740,true), -"Bk240" => AMEdata(7523,1,false,6657,256,false), [97,143] => AMEdata(7523,1,false,6657,256,false), -"Cf240" => AMEdata(7510.2400,0.0751,true,8284,121,false), [98,142] => AMEdata(7510.2400,0.0751,true,8284,121,false), -"Es240" => AMEdata(7481,2,false,7476,473,false), [99,141] => AMEdata(7481,2,false,7476,473,false), -"Pa241" => AMEdata(7528,1,false,5341,361,false), [91,150] => AMEdata(7528,1,false,5341,361,false), -"U241" => AMEdata(7539,1,false,4590,196,false), [92,149] => AMEdata(7539,1,false,4590,196,false), -"Np241" => AMEdata(7544.0426,0.4150,true,6072.4315,101.4372,true), [93,148] => AMEdata(7544.0426,0.4150,true,6072.4315,101.4372,true), -"Pu241" => AMEdata(7546.4395,0.0046,true,5241.5220,0.0300,true), [94,147] => AMEdata(7546.4395,0.0046,true,5241.5220,0.0300,true), -"Am241" => AMEdata(7543.2795,0.0046,true,6647.0921,13.7872,true), [95,146] => AMEdata(7543.2795,0.0046,true,6647.0921,13.7872,true), -"Cm241" => AMEdata(7536.8488,0.0067,true,6093.7702,2.0909,true), [96,145] => AMEdata(7536.8488,0.0067,true,6093.7702,2.0909,true), -"Bk241" => AMEdata(7524,1,false,7755,223,false), [97,144] => AMEdata(7524,1,false,7755,223,false), -"Cf241" => AMEdata(7507,1,false,6733,168,false), [98,143] => AMEdata(7507,1,false,6733,168,false), -"Es241" => AMEdata(7485,1,false,8403,433,false), [99,142] => AMEdata(7485,1,false,8403,433,false), -"Fm241" => AMEdata(7459,1,false,NaN ,NaN ,true), [100,141] => AMEdata(7459,1,false,NaN ,NaN ,true), -"U242" => AMEdata(7532,1,false,5649,280,false), [92,150] => AMEdata(7532,1,false,5649,280,false), -"Np242" => AMEdata(7533.4042,0.8265,true,4969.5572,223.6078,true), [93,149] => AMEdata(7533.4042,0.8265,true,4969.5572,223.6078,true), -"Pu242" => AMEdata(7541.3284,0.0052,true,6309.5572,0.6814,true), [94,148] => AMEdata(7541.3284,0.0052,true,6309.5572,0.6814,true), -"Am242" => AMEdata(7534.9917,0.0046,true,5537.6400,0.1000,true), [95,147] => AMEdata(7534.9917,0.0046,true,5537.6400,0.1000,true), -"Cm242" => AMEdata(7534.5040,0.0047,true,6969.3890,1.2338,true), [96,146] => AMEdata(7534.5040,0.0047,true,6969.3890,1.2338,true), -"Bk242" => AMEdata(7519,1,false,6300,213,false), [97,145] => AMEdata(7519,1,false,6300,213,false), -"Cf242" => AMEdata(7509.0991,0.0533,true,8011,168,false), [98,144] => AMEdata(7509.0991,0.0533,true,8011,168,false), -"Es242" => AMEdata(7483,1,false,7163,345,false), [99,143] => AMEdata(7483,1,false,7163,345,false), -"Fm242" => AMEdata(7465,2,false,8892,500,false), [100,142] => AMEdata(7465,2,false,8892,500,false), -"U243" => AMEdata(7518,1,false,4211,361,false), [92,151] => AMEdata(7518,1,false,4211,361,false), -"Np243" => AMEdata(7526,0,false,5682,203,false), [93,150] => AMEdata(7526,0,false,5682,203,false), -"Pu243" => AMEdata(7531.0087,0.0105,true,5033.6330,2.3895,true), [94,149] => AMEdata(7531.0087,0.0105,true,5033.6330,2.3895,true), -"Am243" => AMEdata(7530.1742,0.0057,true,6364.3262,1.2358,true), [95,148] => AMEdata(7530.1742,0.0057,true,6364.3262,1.2358,true), -"Cm243" => AMEdata(7526.9261,0.0062,true,5693.0815,1.0495,true), [96,147] => AMEdata(7526.9261,0.0062,true,5693.0815,1.0495,true), -"Bk243" => AMEdata(7517.5021,0.0186,true,7134,135,false), [97,146] => AMEdata(7517.5021,0.0186,true,7134,135,false), -"Cf243" => AMEdata(7505,1,false,6468,181,false), [98,145] => AMEdata(7505,1,false,6468,181,false), -"Es243" => AMEdata(7486,1,false,8126,330,false), [99,144] => AMEdata(7486,1,false,8126,330,false), -"Fm243" => AMEdata(7464,1,false,7155,421,false), [100,143] => AMEdata(7464,1,false,7155,421,false), -"Np244" => AMEdata(7514,0,false,4637,105,false), [93,151] => AMEdata(7514,0,false,4637,105,false), -"Pu244" => AMEdata(7524.8154,0.0096,true,6019.8585,2.9335,true), [94,150] => AMEdata(7524.8154,0.0096,true,6019.8585,2.9335,true), -"Am244" => AMEdata(7521.3095,0.0061,true,5367.1883,1.5791,true), [95,149] => AMEdata(7521.3095,0.0061,true,5367.1883,1.5791,true), -"Cm244" => AMEdata(7523.9527,0.0045,true,6801.4186,1.0268,true), [96,148] => AMEdata(7523.9527,0.0045,true,6801.4186,1.0268,true), -"Bk244" => AMEdata(7511.4759,0.0590,true,6047.1220,15.0148,true), [97,147] => AMEdata(7511.4759,0.0590,true,6047.1220,15.0148,true), -"Cf244" => AMEdata(7505.1373,0.0107,true,7583,181,false), [98,146] => AMEdata(7505.1373,0.0107,true,7583,181,false), -"Es244" => AMEdata(7483,1,false,6792,275,false), [99,145] => AMEdata(7483,1,false,6792,275,false), -"Fm244" => AMEdata(7468,1,false,8424,239,false), [100,144] => AMEdata(7468,1,false,8424,239,false), -"Md244" => AMEdata(7438,2,false,NaN ,NaN ,true), [101,143] => AMEdata(7438,2,false,NaN ,NaN ,true), -"Np245" => AMEdata(7506,1,false,5461,224,false), [93,152] => AMEdata(7506,1,false,5461,224,false), -"Pu245" => AMEdata(7513.2822,0.0556,true,4699.1662,13.4164,true), [94,151] => AMEdata(7513.2822,0.0556,true,4699.1662,13.4164,true), -"Am245" => AMEdata(7515.3043,0.0077,true,6050.0363,1.9027,true), [95,150] => AMEdata(7515.3043,0.0077,true,6050.0363,1.9027,true), -"Cm245" => AMEdata(7515.7677,0.0047,true,5518.6292,0.4913,true), [96,149] => AMEdata(7515.7677,0.0047,true,5518.6292,0.4913,true), -"Bk245" => AMEdata(7509.2714,0.0073,true,6971.3675,14.4242,true), [97,148] => AMEdata(7509.2714,0.0073,true,6971.3675,14.4242,true), -"Cf245" => AMEdata(7499.6644,0.0099,true,6164.2629,3.3088,true), [98,147] => AMEdata(7499.6644,0.0099,true,6164.2629,3.3088,true), -"Es245" => AMEdata(7485,1,false,7782,245,false), [99,146] => AMEdata(7485,1,false,7782,245,false), -"Fm245" => AMEdata(7465,1,false,6843,280,false), [100,145] => AMEdata(7465,1,false,6843,280,false), -"Md245" => AMEdata(7441,1,false,8344,456,false), [101,144] => AMEdata(7441,1,false,8344,456,false), -"Pu246" => AMEdata(7506.5401,0.0609,true,5854.7185,20.0905,true), [94,152] => AMEdata(7506.5401,0.0609,true,5854.7185,20.0905,true), -"Am246" => AMEdata(7505,0,false,4978,18,false), [95,151] => AMEdata(7505,0,false,4978,18,false), -"Cm246" => AMEdata(7511.4716,0.0062,true,6458.9303,1.2178,true), [96,150] => AMEdata(7511.4716,0.0062,true,6458.9303,1.2178,true), -"Bk246" => AMEdata(7502.8035,0.2440,true,5918.1822,60.0271,true), [97,149] => AMEdata(7502.8035,0.2440,true,5918.1822,60.0271,true), -"Cf246" => AMEdata(7499.1220,0.0062,true,7366.2418,2.4223,true), [98,148] => AMEdata(7499.1220,0.0062,true,7366.2418,2.4223,true), -"Es246" => AMEdata(7480.7849,0.3655,true,6567,188,false), [99,147] => AMEdata(7480.7849,0.3655,true,6567,188,false), -"Fm246" => AMEdata(7467.9608,0.0556,true,8072,196,false), [100,146] => AMEdata(7467.9608,0.0556,true,8072,196,false), -"Md246" => AMEdata(7441,1,false,7281,367,false), [101,145] => AMEdata(7441,1,false,7281,367,false), -"Pu247" => AMEdata(7493,1,false,4256,201,false), [94,153] => AMEdata(7493,1,false,4256,201,false), -"Am247" => AMEdata(7499,0,false,5912,102,false), [95,152] => AMEdata(7499,0,false,5912,102,false), -"Cm247" => AMEdata(7501.9318,0.0154,true,5155.1245,3.7755,true), [96,151] => AMEdata(7501.9318,0.0154,true,5155.1245,3.7755,true), -"Bk247" => AMEdata(7498.9408,0.0210,true,6548.7086,60.2302,true), [97,150] => AMEdata(7498.9408,0.0210,true,6548.7086,60.2302,true), -"Cf247" => AMEdata(7493.2638,0.0580,true,6052.1534,14.4066,true), [98,149] => AMEdata(7493.2638,0.0580,true,6052.1534,14.4066,true), -"Es247" => AMEdata(7480.1005,0.0787,true,7311.7269,92.0020,true), [99,148] => AMEdata(7480.1005,0.0787,true,7311.7269,92.0020,true), -"Fm247" => AMEdata(7464,1,false,6590,181,false), [100,147] => AMEdata(7464,1,false,6590,181,false), -"Md247" => AMEdata(7444,1,false,8251,333,false), [101,146] => AMEdata(7444,1,false,8251,333,false), -"Am248" => AMEdata(7487,1,false,4662,224,false), [95,153] => AMEdata(7487,1,false,4662,224,false), -"Cm248" => AMEdata(7496.7291,0.0095,true,6211.6758,3.9700,true), [96,152] => AMEdata(7496.7291,0.0095,true,6211.6758,3.9700,true), -"Bk248" => AMEdata(7490.5975,0.2018,true,5429.7868,50.3221,true), [97,151] => AMEdata(7490.5975,0.2018,true,5429.7868,50.3221,true), -"Cf248" => AMEdata(7491.0440,0.0207,true,6942.7595,15.2145,true), [98,150] => AMEdata(7491.0440,0.0207,true,6942.7595,15.2145,true), -"Es248" => AMEdata(7476,0,false,6351,56,false), [99,149] => AMEdata(7476,0,false,6351,56,false), -"Fm248" => AMEdata(7465.9451,0.0343,true,7846,181,false), [100,148] => AMEdata(7465.9451,0.0343,true,7846,181,false), -"Md248" => AMEdata(7442,1,false,7059,277,false), [101,147] => AMEdata(7442,1,false,7059,277,false), -"No248" => AMEdata(7424,1,false,NaN ,NaN ,true), [102,146] => AMEdata(7424,1,false,NaN ,NaN ,true), -"Am249" => AMEdata(7479,1,false,5530,359,false), [95,154] => AMEdata(7479,1,false,5530,359,false), -"Cm249" => AMEdata(7485.5510,0.0095,true,4713.3700,0.2500,true), [96,153] => AMEdata(7485.5510,0.0095,true,4713.3700,0.2500,true), -"Bk249" => AMEdata(7486.0410,0.0050,true,6356.0378,50.0692,true), [97,152] => AMEdata(7486.0410,0.0050,true,6356.0378,50.0692,true), -"Cf249" => AMEdata(7483.3954,0.0048,true,5586.5363,5.0458,true), [98,151] => AMEdata(7483.3954,0.0048,true,5586.5363,5.0458,true), -"Es249" => AMEdata(7474,0,false,7196,60,false), [99,150] => AMEdata(7474,0,false,7196,60,false), -"Fm249" => AMEdata(7461.8649,0.0249,true,6449.9683,10.4729,true), [100,149] => AMEdata(7461.8649,0.0249,true,6449.9683,10.4729,true), -"Md249" => AMEdata(7444.0169,0.6603,true,7838,247,false), [101,148] => AMEdata(7444.0169,0.6603,true,7838,247,false), -"No249" => AMEdata(7422,1,false,6973,358,false), [102,147] => AMEdata(7422,1,false,6973,358,false), -"Cm250" => AMEdata(7478.9385,0.0411,true,5832.4263,10.0031,true), [96,154] => AMEdata(7478.9385,0.0411,true,5832.4263,10.0031,true), -"Bk250" => AMEdata(7475.9594,0.0116,true,4965.6453,2.8148,true), [97,153] => AMEdata(7475.9594,0.0116,true,4965.6453,2.8148,true), -"Cf250" => AMEdata(7479.9567,0.0062,true,6623.7149,1.3155,true), [98,152] => AMEdata(7479.9567,0.0062,true,6623.7149,1.3155,true), -"Es250" => AMEdata(7469,0,false,6021,104,false), [99,151] => AMEdata(7469,0,false,6021,104,false), -"Fm250" => AMEdata(7462.0905,0.0316,true,7518.2680,9.9670,true), [100,150] => AMEdata(7462.0905,0.0316,true,7518.2680,9.9670,true), -"Md250" => AMEdata(7441.6533,0.3637,true,6853.1295,187.8879,true), [101,149] => AMEdata(7441.6533,0.3637,true,6853.1295,187.8879,true), -"No250" => AMEdata(7426,1,false,8292,344,false), [102,148] => AMEdata(7426,1,false,8292,344,false), -"Cm251" => AMEdata(7466.7233,0.0904,true,4412.9244,24.8306,true), [96,155] => AMEdata(7466.7233,0.0904,true,4412.9244,24.8306,true), -"Bk251" => AMEdata(7469.2637,0.0428,true,5795.3424,11.0056,true), [97,154] => AMEdata(7469.2637,0.0428,true,5795.3424,11.0056,true), -"Cf251" => AMEdata(7470.5014,0.0155,true,5106.6728,3.8848,true), [98,153] => AMEdata(7470.5014,0.0155,true,5106.6728,3.8848,true), -"Es251" => AMEdata(7465.8842,0.0211,true,6785,100,false), [99,152] => AMEdata(7465.8842,0.0211,true,6785,100,false), -"Fm251" => AMEdata(7457.0013,0.0569,true,6184.7026,16.3242,true), [100,151] => AMEdata(7457.0013,0.0569,true,6184.7026,16.3242,true), -"Md251" => AMEdata(7441.9005,0.0754,true,7503.7096,92.8676,true), [101,150] => AMEdata(7441.9005,0.0754,true,7503.7096,92.8676,true), -"No251" => AMEdata(7423,1,false,6788,270,false), [102,149] => AMEdata(7423,1,false,6788,270,false), -"Lr251" => AMEdata(7400,1,false,NaN ,NaN ,true), [103,148] => AMEdata(7400,1,false,NaN ,NaN ,true), -"Cm252" => AMEdata(7460,1,false,5663,299,false), [96,156] => AMEdata(7460,1,false,5663,299,false), -"Bk252" => AMEdata(7459,1,false,4765,200,false), [97,155] => AMEdata(7459,1,false,4765,200,false), -"Cf252" => AMEdata(7465.3474,0.0094,true,6171.6888,4.0697,true), [98,154] => AMEdata(7465.3474,0.0094,true,6171.6888,4.0697,true), -"Es252" => AMEdata(7457.2428,0.1986,true,5288.2548,50.3298,true), [99,153] => AMEdata(7457.2428,0.1986,true,5288.2548,50.3298,true), -"Fm252" => AMEdata(7456.0351,0.0207,true,7213.5157,15.2156,true), [100,152] => AMEdata(7456.0351,0.0207,true,7213.5157,15.2156,true), -"Md252" => AMEdata(7438.4444,0.3622,true,6570.9488,93.2264,true), [101,151] => AMEdata(7438.4444,0.3622,true,6570.9488,93.2264,true), -"No252" => AMEdata(7425.7992,0.0369,true,8049,181,false), [102,150] => AMEdata(7425.7992,0.0369,true,8049,181,false), -"Lr252" => AMEdata(7400,1,false,7364,272,false), [103,149] => AMEdata(7400,1,false,7364,272,false), -"Bk253" => AMEdata(7451,1,false,5677,411,false), [97,156] => AMEdata(7451,1,false,5677,411,false), -"Cf253" => AMEdata(7454.8297,0.0168,true,4804.3669,3.5446,true), [98,155] => AMEdata(7454.8297,0.0168,true,4804.3669,3.5446,true), -"Es253" => AMEdata(7452.8879,0.0049,true,6355.4422,50.0666,true), [99,154] => AMEdata(7452.8879,0.0049,true,6355.4422,50.0666,true), -"Fm253" => AMEdata(7448.4712,0.0061,true,5542.3801,5.2434,true), [100,153] => AMEdata(7448.4712,0.0061,true,5542.3801,5.2434,true), -"Md253" => AMEdata(7438,0,false,7366,96,false), [101,152] => AMEdata(7438,0,false,7366,96,false), -"No253" => AMEdata(7422.4719,0.0273,true,6583.9925,11.5430,true), [102,151] => AMEdata(7422.4719,0.0273,true,6583.9925,11.5430,true), -"Lr253" => AMEdata(7402.9180,0.6503,true,8085,247,false), [103,150] => AMEdata(7402.9180,0.6503,true,8085,247,false), -"Rf253" => AMEdata(7380,2,false,NaN ,NaN ,true), [104,149] => AMEdata(7380,2,false,NaN ,NaN ,true), -"Bk254" => AMEdata(7440,1,false,4607,467,false), [97,157] => AMEdata(7440,1,false,4607,467,false), -"Cf254" => AMEdata(7449.2259,0.0451,true,6031.4844,11.7631,true), [98,156] => AMEdata(7449.2259,0.0451,true,6031.4844,11.7631,true), -"Es254" => AMEdata(7443.5759,0.0116,true,5087.6530,2.8549,true), [99,155] => AMEdata(7443.5759,0.0116,true,5087.6530,2.8549,true), -"Fm254" => AMEdata(7444.7936,0.0073,true,6514.3453,1.9398,true), [100,154] => AMEdata(7444.7936,0.0073,true,6514.3453,1.9398,true), -"Md254" => AMEdata(7432,0,false,5792,105,false), [101,153] => AMEdata(7432,0,false,5792,105,false), -"No254" => AMEdata(7423.5909,0.0380,true,7706.7022,11.8367,true), [102,152] => AMEdata(7423.5909,0.0380,true,7706.7022,11.8367,true), -"Lr254" => AMEdata(7401.1306,0.3595,true,6948.9021,188.1734,true), [103,151] => AMEdata(7401.1306,0.3595,true,6948.9021,188.1734,true), -"Rf254" => AMEdata(7384,1,false,8512,498,false), [104,150] => AMEdata(7384,1,false,8512,498,false), -"Cf255" => AMEdata(7438,1,false,4603,201,false), [98,157] => AMEdata(7438,1,false,4603,201,false), -"Es255" => AMEdata(7437.8216,0.0424,true,5976.2324,11.0972,true), [99,156] => AMEdata(7437.8216,0.0424,true,5976.2324,11.0972,true), -"Fm255" => AMEdata(7435.8860,0.0154,true,5173.3741,4.0475,true), [100,155] => AMEdata(7435.8860,0.0154,true,5173.3741,4.0475,true), -"Md255" => AMEdata(7428.7333,0.0218,true,6682,100,false), [101,154] => AMEdata(7428.7333,0.0218,true,6682,100,false), -"No255" => AMEdata(7417.9403,0.0551,true,5982.6960,17.0463,true), [102,153] => AMEdata(7417.9403,0.0551,true,5982.6960,17.0463,true), -"Lr255" => AMEdata(7402.5767,0.0694,true,7769.8997,93.0109,true), [103,152] => AMEdata(7402.5767,0.0694,true,7769.8997,93.0109,true), -"Rf255" => AMEdata(7382,1,false,6943,336,false), [104,151] => AMEdata(7382,1,false,6943,336,false), -"Db255" => AMEdata(7359,1,false,NaN ,NaN ,true), [105,150] => AMEdata(7359,1,false,NaN ,NaN ,true), -"Cf256" => AMEdata(7432,1,false,5840,373,false), [98,158] => AMEdata(7432,1,false,5840,373,false), -"Es256" => AMEdata(7428,0,false,4976,101,false), [99,157] => AMEdata(7428,0,false,4976,101,false), -"Fm256" => AMEdata(7431.7888,0.0118,true,6386.9869,4.5144,true), [100,156] => AMEdata(7431.7888,0.0118,true,6386.9869,4.5144,true), -"Md256" => AMEdata(7421,0,false,5457,124,false), [101,155] => AMEdata(7421,0,false,5457,124,false), -"No256" => AMEdata(7416.5429,0.0295,true,7060.2061,15.9464,true), [102,154] => AMEdata(7416.5429,0.0295,true,7060.2061,15.9464,true), -"Lr256" => AMEdata(7398.1605,0.3238,true,6272.0204,84.7711,true), [103,153] => AMEdata(7398.1605,0.3238,true,6272.0204,84.7711,true), -"Rf256" => AMEdata(7385.4349,0.0697,true,8179,182,false), [104,152] => AMEdata(7385.4349,0.0697,true,8179,182,false), -"Db256" => AMEdata(7359,1,false,7368,339,false), [105,151] => AMEdata(7359,1,false,7368,339,false), -"Es257" => AMEdata(7422,2,false,5853,423,false), [99,158] => AMEdata(7422,2,false,5853,423,false), -"Fm257" => AMEdata(7422.1942,0.0169,true,4965.9772,4.1138,true), [100,157] => AMEdata(7422.1942,0.0169,true,4965.9772,4.1138,true), -"Md257" => AMEdata(7417.5845,0.0061,true,6535,124,false), [101,156] => AMEdata(7417.5845,0.0061,true,6535,124,false), -"No257" => AMEdata(7409.6587,0.0241,true,5647.2996,9.6548,true), [102,155] => AMEdata(7409.6587,0.0241,true,5647.2996,9.6548,true), -"Lr257" => AMEdata(7397,0,false,7153,94,false), [103,154] => AMEdata(7397,0,false,7153,94,false), -"Rf257" => AMEdata(7381.7053,0.0421,true,6426.9219,20.8491,true), [104,153] => AMEdata(7381.7053,0.0421,true,6426.9219,20.8491,true), -"Db257" => AMEdata(7361.9767,0.6406,true,8215,249,false), [105,152] => AMEdata(7361.9767,0.6406,true,8215,249,false), -"Es258" => AMEdata(7412,2,false,4773,574,false), [99,159] => AMEdata(7412,2,false,4773,574,false), -"Fm258" => AMEdata(7418,1,false,6235,200,false), [100,158] => AMEdata(7418,1,false,6235,200,false), -"Md258" => AMEdata(7409.6615,0.0135,true,5373.4402,3.5353,true), [101,157] => AMEdata(7409.6615,0.0135,true,5373.4402,3.5353,true), -"No258" => AMEdata(7407,0,false,6841,100,false), [102,156] => AMEdata(7407,0,false,6841,100,false), -"Lr258" => AMEdata(7392,0,false,5955,111,false), [103,155] => AMEdata(7392,0,false,5955,111,false), -"Rf258" => AMEdata(7382.5257,0.0624,true,7593.3689,19.3754,true), [104,154] => AMEdata(7382.5257,0.0624,true,7593.3689,19.3754,true), -"Db258" => AMEdata(7359.4803,0.3560,true,6717.9007,188.5261,true), [105,153] => AMEdata(7359.4803,0.3560,true,6717.9007,188.5261,true), -"Sg258" => AMEdata(7342,2,false,NaN ,NaN ,true), [106,152] => AMEdata(7342,2,false,NaN ,NaN ,true), -"Fm259" => AMEdata(7407,1,false,4793,347,false), [100,159] => AMEdata(7407,1,false,4793,347,false), -"Md259" => AMEdata(7405,0,false,6198,101,false), [101,158] => AMEdata(7405,0,false,6198,101,false), -"No259" => AMEdata(7399.9714,0.0246,true,5469,100,false), [102,157] => AMEdata(7399.9714,0.0246,true,5469,100,false), -"Lr259" => AMEdata(7390,0,false,7002,124,false), [103,156] => AMEdata(7390,0,false,7002,124,false), -"Rf259" => AMEdata(7377,0,false,6049,74,false), [104,155] => AMEdata(7377,0,false,6049,74,false), -"Db259" => AMEdata(7360.3626,0.2189,true,7587.9997,107.9399,true), [105,154] => AMEdata(7360.3626,0.2189,true,7587.9997,107.9399,true), -"Sg259" => AMEdata(7340,1,false,6848,451,false), [106,153] => AMEdata(7340,1,false,6848,451,false), -"Fm260" => AMEdata(7402,2,false,6010,519,false), [100,160] => AMEdata(7402,2,false,6010,519,false), -"Md260" => AMEdata(7396,1,false,5086,332,false), [101,159] => AMEdata(7396,1,false,5086,332,false), -"No260" => AMEdata(7397,1,false,6541,200,false), [102,158] => AMEdata(7397,1,false,6541,200,false), -"Lr260" => AMEdata(7383,0,false,5645,144,false), [103,157] => AMEdata(7383,0,false,5645,144,false), -"Rf260" => AMEdata(7377,1,false,7290,213,false), [104,156] => AMEdata(7377,1,false,7290,213,false), -"Db260" => AMEdata(7357,0,false,6390,109,false), [105,155] => AMEdata(7357,0,false,6390,109,false), -"Sg260" => AMEdata(7342.5632,0.0790,true,8043,182,false), [106,154] => AMEdata(7342.5632,0.0790,true,8043,182,false), -"Bh260" => AMEdata(7314,1,false,NaN ,NaN ,true), [107,153] => AMEdata(7314,1,false,NaN ,NaN ,true), -"Md261" => AMEdata(7391,2,false,6043,599,false), [101,160] => AMEdata(7391,2,false,6043,599,false), -"No261" => AMEdata(7388,1,false,5226,283,false), [102,159] => AMEdata(7388,1,false,5226,283,false), -"Lr261" => AMEdata(7381,1,false,6791,236,false), [103,158] => AMEdata(7381,1,false,6791,236,false), -"Rf261" => AMEdata(7371.3858,0.2516,true,5901,211,false), [104,157] => AMEdata(7371.3858,0.2516,true,5901,211,false), -"Db261" => AMEdata(7357,0,false,7436,144,false), [105,156] => AMEdata(7357,0,false,7436,144,false), -"Sg261" => AMEdata(7339.7710,0.0709,true,6613.8090,27.6196,true), [106,155] => AMEdata(7339.7710,0.0709,true,6613.8090,27.6196,true), -"Bh261" => AMEdata(7317.3313,0.6889,true,8115,266,false), [107,154] => AMEdata(7317.3313,0.6889,true,8115,266,false), -"Md262" => AMEdata(7382,2,false,4983,678,false), [101,161] => AMEdata(7382,2,false,4983,678,false), -"No262" => AMEdata(7385,1,false,6425,412,false), [102,160] => AMEdata(7385,1,false,6425,412,false), -"Lr262" => AMEdata(7374,1,false,5523,283,false), [103,159] => AMEdata(7374,1,false,5523,283,false), -"Rf262" => AMEdata(7370,1,false,6997,233,false), [104,158] => AMEdata(7370,1,false,6997,233,false), -"Db262" => AMEdata(7352,1,false,6126,181,false), [105,157] => AMEdata(7352,1,false,6126,181,false), -"Sg262" => AMEdata(7341.1736,0.0846,true,7707.2502,28.8522,true), [106,156] => AMEdata(7341.1736,0.0846,true,7707.2502,28.8522,true), -"Bh262" => AMEdata(7315.7331,0.3552,true,6898.6091,202.4649,true), [107,155] => AMEdata(7315.7331,0.3552,true,6898.6091,202.4649,true), -"No263" => AMEdata(7376,2,false,5043,608,false), [102,161] => AMEdata(7376,2,false,5043,608,false), -"Lr263" => AMEdata(7371,1,false,6508,300,false), [103,160] => AMEdata(7371,1,false,6508,300,false), -"Rf263" => AMEdata(7364,1,false,5707,271,false), [104,159] => AMEdata(7364,1,false,5707,271,false), -"Db263" => AMEdata(7352,1,false,7214,221,false), [105,158] => AMEdata(7352,1,false,7214,221,false), -"Sg263" => AMEdata(7337,0,false,6245,97,false), [106,157] => AMEdata(7337,0,false,6245,97,false), -"Bh263" => AMEdata(7318,1,false,7827,319,false), [107,156] => AMEdata(7318,1,false,7827,319,false), -"Hs263" => AMEdata(7295,1,false,NaN ,NaN ,true), [108,155] => AMEdata(7295,1,false,NaN ,NaN ,true), -"No264" => AMEdata(7371,2,false,6190,767,false), [102,162] => AMEdata(7371,2,false,6190,767,false), -"Lr264" => AMEdata(7363,2,false,5366,490,false), [103,161] => AMEdata(7363,2,false,5366,490,false), -"Rf264" => AMEdata(7361,1,false,6753,392,false), [104,160] => AMEdata(7361,1,false,6753,392,false), -"Db264" => AMEdata(7346,1,false,5920,290,false), [105,159] => AMEdata(7346,1,false,5920,290,false), -"Sg264" => AMEdata(7338,1,false,7484,298,false), [106,158] => AMEdata(7338,1,false,7484,298,false), -"Bh264" => AMEdata(7315,1,false,6610,353,false), [107,157] => AMEdata(7315,1,false,6610,353,false), -"Hs264" => AMEdata(7298.3762,0.1094,true,8186,199,false), [108,156] => AMEdata(7298.3762,0.1094,true,8186,199,false), -"Lr265" => AMEdata(7359,2,false,6213,699,false), [103,162] => AMEdata(7359,2,false,6213,699,false), -"Rf265" => AMEdata(7354,1,false,5456,510,false), [104,161] => AMEdata(7354,1,false,5456,510,false), -"Db265" => AMEdata(7345,1,false,6951,325,false), [105,160] => AMEdata(7345,1,false,6951,325,false), -"Sg265" => AMEdata(7333,1,false,6060,315,false), [106,159] => AMEdata(7333,1,false,6060,315,false), -"Bh265" => AMEdata(7316,1,false,7634,298,false), [107,158] => AMEdata(7316,1,false,7634,298,false), -"Hs265" => AMEdata(7296.2474,0.0904,true,6734.2386,37.5130,true), [108,157] => AMEdata(7296.2474,0.0904,true,6734.2386,37.5130,true), -"Mt265" => AMEdata(7272,2,false,NaN ,NaN ,true), [109,156] => AMEdata(7272,2,false,NaN ,NaN ,true), -"Lr266" => AMEdata(7349,2,false,4643,768,false), [103,163] => AMEdata(7349,2,false,4643,768,false), -"Rf266" => AMEdata(7351,2,false,6625,548,false), [104,162] => AMEdata(7351,2,false,6625,548,false), -"Db266" => AMEdata(7339,1,false,5713,361,false), [105,161] => AMEdata(7339,1,false,5713,361,false), -"Sg266" => AMEdata(7332,1,false,7248,282,false), [106,160] => AMEdata(7332,1,false,7248,282,false), -"Bh266" => AMEdata(7313,1,false,6362,289,false), [107,159] => AMEdata(7313,1,false,6362,289,false), -"Hs266" => AMEdata(7298.2611,0.1019,true,7831.8882,36.1629,true), [108,158] => AMEdata(7298.2611,0.1019,true,7831.8882,36.1629,true), -"Mt266" => AMEdata(7270.7598,0.3627,true,7023,449,false), [109,157] => AMEdata(7270.7598,0.3627,true,7023,449,false), -"Rf267" => AMEdata(7342,2,false,4763,707,false), [104,163] => AMEdata(7342,2,false,4763,707,false), -"Db267" => AMEdata(7337,1,false,6798,469,false), [105,162] => AMEdata(7337,1,false,6798,469,false), -"Sg267" => AMEdata(7327,1,false,5882,358,false), [106,161] => AMEdata(7327,1,false,5882,358,false), -"Bh267" => AMEdata(7313,1,false,7411,309,false), [107,160] => AMEdata(7313,1,false,7411,309,false), -"Hs267" => AMEdata(7295,0,false,6553,99,false), [108,159] => AMEdata(7295,0,false,6553,99,false), -"Mt267" => AMEdata(7273,2,false,7953,512,false), [109,158] => AMEdata(7273,2,false,7953,512,false), -"Ds267" => AMEdata(7248,1,false,NaN ,NaN ,true), [110,157] => AMEdata(7248,1,false,NaN ,NaN ,true), -"Rf268" => AMEdata(7337,2,false,6040,877,false), [104,164] => AMEdata(7337,2,false,6040,877,false), -"Db268" => AMEdata(7328,2,false,5026,648,false), [105,163] => AMEdata(7328,2,false,5026,648,false), -"Sg268" => AMEdata(7326,2,false,7078,537,false), [106,162] => AMEdata(7326,2,false,7078,537,false), -"Bh268" => AMEdata(7309,1,false,6130,463,false), [107,161] => AMEdata(7309,1,false,6130,463,false), -"Hs268" => AMEdata(7297,1,false,7761,315,false), [108,160] => AMEdata(7297,1,false,7761,315,false), -"Mt268" => AMEdata(7271,1,false,6711,555,false), [109,159] => AMEdata(7271,1,false,6711,555,false), -"Ds268" => AMEdata(7252,1,false,8303,364,false), [110,158] => AMEdata(7252,1,false,8303,364,false), -"Db269" => AMEdata(7323,2,false,5983,818,false), [105,164] => AMEdata(7323,2,false,5983,818,false), -"Sg269" => AMEdata(7318,1,false,5179,596,false), [106,163] => AMEdata(7318,1,false,5179,596,false), -"Bh269" => AMEdata(7309,1,false,7301,534,false), [107,162] => AMEdata(7309,1,false,7301,534,false), -"Hs269" => AMEdata(7294,0,false,6546,327,false), [108,161] => AMEdata(7294,0,false,6546,327,false), -"Mt269" => AMEdata(7274,1,false,7922,389,false), [109,160] => AMEdata(7274,1,false,7922,389,false), -"Ds269" => AMEdata(7250.1551,0.1167,true,6885,303,false), [110,159] => AMEdata(7250.1551,0.1167,true,6885,303,false), -"Db270" => AMEdata(7314,2,false,4823,848,false), [105,165] => AMEdata(7314,2,false,4823,848,false), -"Sg270" => AMEdata(7314,2,false,6333,588,false), [106,164] => AMEdata(7314,2,false,6333,588,false), -"Bh270" => AMEdata(7301,1,false,5319,479,false), [107,163] => AMEdata(7301,1,false,5319,479,false), -"Hs270" => AMEdata(7295,1,false,7453,280,false), [108,162] => AMEdata(7295,1,false,7453,280,false), -"Mt270" => AMEdata(7271,1,false,6662,365,false), [109,161] => AMEdata(7271,1,false,6662,365,false), -"Ds270" => AMEdata(7253.7634,0.1455,true,8224.4052,50.2767,true), [110,160] => AMEdata(7253.7634,0.1455,true,8224.4052,50.2767,true), -"Sg271" => AMEdata(7305,2,false,4885,748,false), [106,165] => AMEdata(7305,2,false,4885,748,false), -"Bh271" => AMEdata(7298,1,false,6442,486,false), [107,164] => AMEdata(7298,1,false,6442,486,false), -"Hs271" => AMEdata(7288,1,false,5492,371,false), [108,163] => AMEdata(7288,1,false,5492,371,false), -"Mt271" => AMEdata(7273,1,false,7681,381,false), [109,162] => AMEdata(7273,1,false,7681,381,false), -"Ds271" => AMEdata(7252,0,false,6800,105,false), [110,161] => AMEdata(7252,0,false,6800,105,false), -"Sg272" => AMEdata(7301,3,false,6168,910,false), [106,166] => AMEdata(7301,3,false,6168,910,false), -"Bh272" => AMEdata(7290,2,false,5143,656,false), [107,165] => AMEdata(7290,2,false,5143,656,false), -"Hs272" => AMEdata(7286,2,false,6758,580,false), [108,164] => AMEdata(7286,2,false,6758,580,false), -"Mt272" => AMEdata(7267,2,false,5690,587,false), [109,163] => AMEdata(7267,2,false,5690,587,false), -"Ds272" => AMEdata(7255,2,false,7941,435,false), [110,162] => AMEdata(7255,2,false,7941,435,false), -"Rg272" => AMEdata(7227,1,false,NaN ,NaN ,true), [111,161] => AMEdata(7227,1,false,NaN ,NaN ,true), -"Sg273" => AMEdata(7292,1,false,4672,799,false), [106,167] => AMEdata(7292,1,false,4672,799,false), -"Bh273" => AMEdata(7286,2,false,6176,844,false), [107,166] => AMEdata(7286,2,false,6176,844,false), -"Hs273" => AMEdata(7279,1,false,5309,632,false), [108,165] => AMEdata(7279,1,false,5309,632,false), -"Mt273" => AMEdata(7265,2,false,6771,645,false), [109,164] => AMEdata(7265,2,false,6771,645,false), -"Ds273" => AMEdata(7250,1,false,5869,447,false), [110,163] => AMEdata(7250,1,false,5869,447,false), -"Rg273" => AMEdata(7230,1,false,7960,463,false), [111,162] => AMEdata(7230,1,false,7960,463,false), -"Bh274" => AMEdata(7278,2,false,4993,873,false), [107,167] => AMEdata(7278,2,false,4993,873,false), -"Hs274" => AMEdata(7276,2,false,6433,600,false), [108,166] => AMEdata(7276,2,false,6433,600,false), -"Mt274" => AMEdata(7259,1,false,5604,567,false), [109,165] => AMEdata(7259,1,false,5604,567,false), -"Ds274" => AMEdata(7249,1,false,7159,414,false), [110,164] => AMEdata(7249,1,false,7159,414,false), -"Rg274" => AMEdata(7227,1,false,6344,451,false), [111,163] => AMEdata(7227,1,false,6344,451,false), -"Bh275" => AMEdata(7273,2,false,6053,833,false), [107,168] => AMEdata(7273,2,false,6053,833,false), -"Hs275" => AMEdata(7268,2,false,4985,756,false), [108,167] => AMEdata(7268,2,false,4985,756,false), -"Mt275" => AMEdata(7257,1,false,6554,540,false), [109,166] => AMEdata(7257,1,false,6554,540,false), -"Ds275" => AMEdata(7243,1,false,5602,517,false), [110,165] => AMEdata(7243,1,false,5602,517,false), -"Rg275" => AMEdata(7227,2,false,7288,493,false), [111,164] => AMEdata(7227,2,false,7288,493,false), -"Bh276" => AMEdata(7265,2,false,4901,848,false), [107,169] => AMEdata(7265,2,false,4901,848,false), -"Hs276" => AMEdata(7265,3,false,6378,933,false), [108,168] => AMEdata(7265,3,false,6378,933,false), -"Mt276" => AMEdata(7250,2,false,5525,658,false), [109,167] => AMEdata(7250,2,false,5525,658,false), -"Ds276" => AMEdata(7243,2,false,7198,645,false), [110,166] => AMEdata(7243,2,false,7198,645,false), -"Rg276" => AMEdata(7223,2,false,6080,771,false), [111,165] => AMEdata(7223,2,false,6080,771,false), -"Cn276" => AMEdata(7209,2,false,NaN ,NaN ,true), [112,164] => AMEdata(7209,2,false,NaN ,NaN ,true), -"Bh277" => AMEdata(7260,2,false,5921,848,false), [107,170] => AMEdata(7260,2,false,5921,848,false), -"Hs277" => AMEdata(7256,2,false,4882,848,false), [108,169] => AMEdata(7256,2,false,4882,848,false), -"Mt277" => AMEdata(7247,2,false,6376,850,false), [109,168] => AMEdata(7247,2,false,6376,850,false), -"Ds277" => AMEdata(7237,1,false,5519,674,false), [110,167] => AMEdata(7237,1,false,5519,674,false), -"Rg277" => AMEdata(7222,2,false,7051,785,false), [111,166] => AMEdata(7222,2,false,7051,785,false), -"Cn277" => AMEdata(7205,1,false,6099,523,false), [112,165] => AMEdata(7205,1,false,6099,523,false), -"Bh278" => AMEdata(7251,1,false,4801,721,false), [107,171] => AMEdata(7251,1,false,4801,721,false), -"Hs278" => AMEdata(7252,1,false,6226,538,false), [108,170] => AMEdata(7252,1,false,6226,538,false), -"Mt278" => AMEdata(7240,2,false,5313,880,false), [109,169] => AMEdata(7240,2,false,5313,880,false), -"Ds278" => AMEdata(7236,2,false,6913,643,false), [110,168] => AMEdata(7236,2,false,6913,643,false), -"Rg278" => AMEdata(7218,1,false,5958,609,false), [111,167] => AMEdata(7218,1,false,5958,609,false), -"Cn278" => AMEdata(7206,2,false,7562,464,false), [112,166] => AMEdata(7206,2,false,7562,464,false), -"Nh278" => AMEdata(7181,1,false,NaN ,NaN ,true), [113,165] => AMEdata(7181,1,false,NaN ,NaN ,true), -"Hs279" => AMEdata(7243,2,false,4792,671,false), [108,171] => AMEdata(7243,2,false,4792,671,false), -"Mt279" => AMEdata(7237,2,false,6253,886,false), [109,170] => AMEdata(7237,2,false,6253,886,false), -"Ds279" => AMEdata(7229,2,false,5298,791,false), [110,169] => AMEdata(7229,2,false,5298,791,false), -"Rg279" => AMEdata(7216,2,false,6870,574,false), [111,168] => AMEdata(7216,2,false,6870,574,false), -"Cn279" => AMEdata(7202,1,false,5892,589,false), [112,167] => AMEdata(7202,1,false,5892,589,false), -"Nh279" => AMEdata(7183,2,false,7641,640,false), [113,166] => AMEdata(7183,2,false,7641,640,false), -"Hs280" => AMEdata(7239,2,false,6152,848,false), [108,172] => AMEdata(7239,2,false,6152,848,false), -"Mt280" => AMEdata(7229,2,false,5147,900,false), [109,171] => AMEdata(7229,2,false,5147,900,false), -"Ds280" => AMEdata(7227,3,false,6775,962,false), [110,170] => AMEdata(7227,3,false,6775,962,false), -"Rg280" => AMEdata(7212,2,false,5907,679,false), [111,169] => AMEdata(7212,2,false,5907,679,false), -"Cn280" => AMEdata(7202,2,false,7438,704,false), [112,168] => AMEdata(7202,2,false,7438,704,false), -"Nh280" => AMEdata(7180,1,false,6291,721,false), [113,167] => AMEdata(7180,1,false,6291,721,false), -"Mt281" => AMEdata(7225,2,false,6181,848,false), [109,172] => AMEdata(7225,2,false,6181,848,false), -"Ds281" => AMEdata(7220,2,false,5119,896,false), [110,171] => AMEdata(7220,2,false,5119,896,false), -"Rg281" => AMEdata(7209,3,false,6624,939,false), [111,170] => AMEdata(7209,3,false,6624,939,false), -"Cn281" => AMEdata(7197,1,false,5779,706,false), [112,169] => AMEdata(7197,1,false,5779,706,false), -"Nh281" => AMEdata(7181,1,false,7501,500,false), [113,168] => AMEdata(7181,1,false,7501,500,false), -"Mt282" => AMEdata(7218,2,false,5016,748,false), [109,173] => AMEdata(7218,2,false,5016,748,false), -"Ds282" => AMEdata(7217,1,false,6554,577,false), [110,172] => AMEdata(7217,1,false,6554,577,false), -"Rg282" => AMEdata(7204,2,false,5663,972,false), [111,171] => AMEdata(7204,2,false,5663,972,false), -"Cn282" => AMEdata(7197,2,false,7193,677,false), [112,170] => AMEdata(7197,2,false,7193,677,false), -"Nh282" => AMEdata(7177,1,false,6153,500,false), [113,169] => AMEdata(7177,1,false,6153,500,false), -"Ds283" => AMEdata(7210,2,false,5032,583,false), [110,173] => AMEdata(7210,2,false,5032,583,false), -"Rg283" => AMEdata(7201,2,false,6433,898,false), [111,172] => AMEdata(7201,2,false,6433,898,false), -"Cn283" => AMEdata(7192,2,false,5560,824,false), [112,171] => AMEdata(7192,2,false,5560,824,false), -"Nh283" => AMEdata(7177,2,false,7237,592,false), [113,170] => AMEdata(7177,2,false,7237,592,false), -"Ds284" => AMEdata(7207,2,false,6441,707,false), [110,174] => AMEdata(7207,2,false,6441,707,false), -"Rg284" => AMEdata(7195,2,false,5481,843,false), [111,173] => AMEdata(7195,2,false,5481,843,false), -"Cn284" => AMEdata(7191,3,false,6993,980,false), [112,172] => AMEdata(7191,3,false,6993,980,false), -"Nh284" => AMEdata(7173,2,false,6044,689,false), [113,171] => AMEdata(7173,2,false,6044,689,false), -"Fl284" => AMEdata(7163,2,false,NaN ,NaN ,true), [114,170] => AMEdata(7163,2,false,NaN ,NaN ,true), -"Rg285" => AMEdata(7192,2,false,6312,781,false), [111,174] => AMEdata(7192,2,false,6312,781,false), -"Cn285" => AMEdata(7185,2,false,5400,915,false), [112,173] => AMEdata(7185,2,false,5400,915,false), -"Nh285" => AMEdata(7172,3,false,6894,941,false), [113,172] => AMEdata(7172,3,false,6894,941,false), -"Fl285" => AMEdata(7159,1,false,5919,770,false), [114,171] => AMEdata(7159,1,false,5919,770,false), -"Rg286" => AMEdata(7185,2,false,5291,755,false), [111,175] => AMEdata(7185,2,false,5291,755,false), -"Cn286" => AMEdata(7183,2,false,6708,864,false), [112,174] => AMEdata(7183,2,false,6708,864,false), -"Nh286" => AMEdata(7168,2,false,5883,974,false), [113,173] => AMEdata(7168,2,false,5883,974,false), -"Fl286" => AMEdata(7159,2,false,7398,682,false), [114,172] => AMEdata(7159,2,false,7398,682,false), -"Cn287" => AMEdata(7176,2,false,5151,989,false), [112,175] => AMEdata(7176,2,false,5151,989,false), -"Nh287" => AMEdata(7166,2,false,6573,921,false), [113,174] => AMEdata(7166,2,false,6573,921,false), -"Fl287" => AMEdata(7155,2,false,5748,826,false), [114,173] => AMEdata(7155,2,false,5748,826,false), -"Mc287" => AMEdata(7139,2,false,NaN ,NaN ,true), [115,172] => AMEdata(7139,2,false,NaN ,NaN ,true), -"Cn288" => AMEdata(7174,2,false,6511,989,false), [112,176] => AMEdata(7174,2,false,6511,989,false), -"Nh288" => AMEdata(7160,2,false,5557,995,false), [113,175] => AMEdata(7160,2,false,5557,995,false), -"Fl288" => AMEdata(7154,3,false,7083,981,false), [114,174] => AMEdata(7154,3,false,7083,981,false), -"Mc288" => AMEdata(7135,2,false,6154,695,false), [115,173] => AMEdata(7135,2,false,6154,695,false), -"Nh289" => AMEdata(7158,2,false,6491,860,false), [113,176] => AMEdata(7158,2,false,6491,860,false), -"Fl289" => AMEdata(7149,2,false,5523,918,false), [114,175] => AMEdata(7149,2,false,5523,918,false), -"Mc289" => AMEdata(7135,3,false,7054,943,false), [115,174] => AMEdata(7135,3,false,7054,943,false), -"Lv289" => AMEdata(7119,2,false,NaN ,NaN ,true), [116,173] => AMEdata(7119,2,false,NaN ,NaN ,true), -"Nh290" => AMEdata(7152,2,false,5306,685,false), [113,177] => AMEdata(7152,2,false,5306,685,false), -"Fl290" => AMEdata(7147,2,false,6806,867,false), [114,176] => AMEdata(7147,2,false,6806,867,false), -"Mc290" => AMEdata(7131,2,false,5963,976,false), [115,175] => AMEdata(7131,2,false,5963,976,false), -"Lv290" => AMEdata(7120,2,false,7501,747,false), [116,174] => AMEdata(7120,2,false,7501,747,false), -"Fl291" => AMEdata(7141,2,false,5302,990,false), [114,177] => AMEdata(7141,2,false,5302,990,false), -"Mc291" => AMEdata(7129,3,false,6683,943,false), [115,176] => AMEdata(7129,3,false,6683,943,false), -"Lv291" => AMEdata(7116,2,false,5855,833,false), [116,175] => AMEdata(7116,2,false,5855,833,false), -"Ts291" => AMEdata(7098,2,false,NaN ,NaN ,true), [117,174] => AMEdata(7098,2,false,NaN ,NaN ,true), -"Mc292" => AMEdata(7124,2,false,5651,1015,false), [115,177] => AMEdata(7124,2,false,5651,1015,false), -"Lv292" => AMEdata(7116,3,false,7182,985,false), [116,176] => AMEdata(7116,3,false,7182,985,false), -"Ts292" => AMEdata(7095,2,false,6104,896,false), [117,175] => AMEdata(7095,2,false,6104,896,false), -"Lv293" => AMEdata(7111,2,false,5636,920,false), [116,177] => AMEdata(7111,2,false,5636,920,false), -"Ts293" => AMEdata(7095,3,false,7264,1026,false), [117,176] => AMEdata(7095,3,false,7264,1026,false), -"Og293" => AMEdata(7078,2,false,NaN ,NaN ,true), [118,175] => AMEdata(7078,2,false,NaN ,NaN ,true), -"Ts294" => AMEdata(7092,2,false,6103,978,false), [117,177] => AMEdata(7092,2,false,6103,978,false), -"Og294" => AMEdata(7079,2,false,7553,899,false), [118,176] => AMEdata(7079,2,false,7553,899,false), -"Og295" => AMEdata(7076,2,false,6023,857,false), [118,177] => AMEdata(7076,2,false,6023,857,false), +"n1" => AMEdata(0.0,0.0,true,"0.0","0.0","782.3470","0.0004"), [0,1] => AMEdata(0.0,0.0,true,"0.0","0.0","782.3470","0.0004"), +"H1" => AMEdata(0.0,0.0,true,"*","","*",""), [1,0] => AMEdata(0.0,0.0,true,"*","","*",""), +"H2" => AMEdata(1112.2831,0.0002,true,"2224.5662","0.0004","*",""), [1,1] => AMEdata(1112.2831,0.0002,true,"2224.5662","0.0004","*",""), +"H3" => AMEdata(2827.2654,0.0003,true,"6257.2301","0.0004","18.59202","0.00006"), [1,2] => AMEdata(2827.2654,0.0003,true,"6257.2301","0.0004","18.59202","0.00006"), +"He3" => AMEdata(2572.68044,0.00015,true,"*","","-13736#","2000#"), [2,1] => AMEdata(2572.68044,0.00015,true,"*","","-13736#","2000#"), +"Li3" => AMEdata(-2267,667,false,"*","","*",""), [3,0] => AMEdata(-2267,667,false,"*","","*",""), +"H4" => AMEdata(1720.4491,25.0000,true,"-1600.0000","100.0000","22196.2131","100.0000"), [1,3] => AMEdata(1720.4491,25.0000,true,"-1600.0000","100.0000","22196.2131","100.0000"), +"He4" => AMEdata(7073.9156,0.0002,true,"20577.6211","0.0005","-22898.2740","212.1320"), [2,2] => AMEdata(7073.9156,0.0002,true,"20577.6211","0.0005","-22898.2740","212.1320"), +"Li4" => AMEdata(1153.7603,53.0330,true,"11415#","2011#","*",""), [3,1] => AMEdata(1153.7603,53.0330,true,"11415#","2011#","*",""), +"H5" => AMEdata(1336.3592,17.8885,true,"-200.0000","134.1641","21661.2131","91.6515"), [1,4] => AMEdata(1336.3592,17.8885,true,"-200.0000","134.1641","21661.2131","91.6515"), +"He5" => AMEdata(5512.1325,4.0000,true,"-735.0000","20.0000","-447.6529","53.8516"), [2,3] => AMEdata(5512.1325,4.0000,true,"-735.0000","20.0000","-447.6529","53.8516"), +"Li5" => AMEdata(5266.1325,10.0000,true,"21715.6211","217.9449","-25460#","2003#"), [3,2] => AMEdata(5266.1325,10.0000,true,"21715.6211","217.9449","-25460#","2003#"), +"Be5" => AMEdata(18,401,false,"*","","*",""), [4,1] => AMEdata(18,401,false,"*","","*",""), +"H6" => AMEdata(961.6395,42.3545,true,"-911.9594","269.4075","24283.6294","254.1268"), [1,5] => AMEdata(961.6395,42.3545,true,"-911.9594","269.4075","24283.6294","254.1268"), +"He6" => AMEdata(4878.5199,0.0089,true,"1710.4569","20.0001","3505.2147","0.0532"), [2,4] => AMEdata(4878.5199,0.0089,true,"1710.4569","20.0001","3505.2147","0.0532"), +"Li6" => AMEdata(5332.3312,0.0003,true,"5663.3245","50.0000","-4288.1534","5.4478"), [3,3] => AMEdata(5332.3312,0.0003,true,"5663.3245","50.0000","-4288.1534","5.4478"), +"Be6" => AMEdata(4487.2478,0.9080,true,"26835#","2003#","-28945#","2003#"), [4,2] => AMEdata(4487.2478,0.9080,true,"26835#","2003#","-28945#","2003#"), +"B6" => AMEdata(-467,334,false,"*","","*",""), [5,1] => AMEdata(-467,334,false,"*","","*",""), +"H7" => AMEdata(940,143,false,"812#","1036#","23062#","1004#"), [1,6] => AMEdata(940,143,false,"812#","1036#","23062#","1004#"), +"He7" => AMEdata(4123.0578,1.0799,true,"-409.7143","7.5593","11166.0229","7.5595"), [2,5] => AMEdata(4123.0578,1.0799,true,"-409.7143","7.5593","11166.0229","7.5595"), +"Li7" => AMEdata(5606.4401,0.0006,true,"7251.0939","0.0045","-861.8930","0.0707"), [3,4] => AMEdata(5606.4401,0.0006,true,"7251.0939","0.0045","-861.8930","0.0707"), +"Be7" => AMEdata(5371.5487,0.0101,true,"10677.3542","5.4482","-11907.5551","25.1504"), [4,3] => AMEdata(5371.5487,0.0101,true,"10677.3542","5.4482","-11907.5551","25.1504"), +"B7" => AMEdata(3558.7055,3.5929,true,"27715#","2003#","*",""), [5,2] => AMEdata(3558.7055,3.5929,true,"27715#","2003#","*",""), +"He8" => AMEdata(3924.5210,0.0111,true,"2534.7627","7.5600","10663.8784","0.1005"), [2,6] => AMEdata(3924.5210,0.0111,true,"2534.7627","7.5600","10663.8784","0.1005"), +"Li8" => AMEdata(5159.7124,0.0059,true,"2032.6182","0.0472","16004.1329","0.0591"), [3,5] => AMEdata(5159.7124,0.0059,true,"2032.6182","0.0472","16004.1329","0.0591"), +"Be8" => AMEdata(7062.4356,0.0044,true,"18898.6440","0.0792","-17979.8973","1.0005"), [4,4] => AMEdata(7062.4356,0.0044,true,"18898.6440","0.0792","-17979.8973","1.0005"), +"B8" => AMEdata(4717.1551,0.1250,true,"12826.3018","25.1702","-12142.7002","18.2704"), [5,3] => AMEdata(4717.1551,0.1250,true,"12826.3018","25.1702","-12142.7002","18.2704"), +"C8" => AMEdata(3101.5242,2.2804,true,"*","","*",""), [6,2] => AMEdata(3101.5242,2.2804,true,"*","","*",""), +"He9" => AMEdata(3349.0380,5.2018,true,"-1254.8254","46.8165","15980.9213","46.8169"), [2,7] => AMEdata(3349.0380,5.2018,true,"-1254.8254","46.8165","15980.9213","46.8169"), +"Li9" => AMEdata(5037.7685,0.0207,true,"4062.2175","0.1922","13606.4541","0.2014"), [3,6] => AMEdata(5037.7685,0.0207,true,"4062.2175","0.1922","13606.4541","0.2014"), +"Be9" => AMEdata(6462.6693,0.0085,true,"1664.5388","0.0843","-1068.0349","0.8994"), [4,5] => AMEdata(6462.6693,0.0085,true,"1664.5388","0.0843","-1068.0349","0.8994"), +"B9" => AMEdata(6257.0713,0.1003,true,"18576.4012","1.3470","-16494.4854","2.3195"), [5,4] => AMEdata(6257.0713,0.1003,true,"18576.4012","1.3470","-16494.4854","2.3195"), +"C9" => AMEdata(4337.4233,0.2374,true,"14224.6160","18.3677","*",""), [6,3] => AMEdata(4337.4233,0.2374,true,"14224.6160","18.3677","*",""), +"He10" => AMEdata(2995.1340,9.2848,true,"-190.0023","103.9830","16144.5191","93.7152"), [2,8] => AMEdata(2995.1340,9.2848,true,"-190.0023","103.9830","16144.5191","93.7152"), +"Li10" => AMEdata(4531.3512,1.2721,true,"-26.4045","12.7200","20445.1411","12.7216"), [3,7] => AMEdata(4531.3512,1.2721,true,"-26.4045","12.7200","20445.1411","12.7216"), +"Be10" => AMEdata(6497.6306,0.0081,true,"6812.2824","0.0519","556.8759","0.0822"), [4,6] => AMEdata(6497.6306,0.0081,true,"6812.2824","0.0519","556.8759","0.0822"), +"B10" => AMEdata(6475.0835,0.0015,true,"8437.1932","0.9027","-3648.0623","0.0687"), [5,5] => AMEdata(6475.0835,0.0015,true,"8437.1932","0.9027","-3648.0623","0.0687"), +"C10" => AMEdata(6032.0426,0.0070,true,"21283.6164","2.1378","-23101.3545","400.0000"), [6,4] => AMEdata(6032.0426,0.0070,true,"21283.6164","2.1378","-23101.3545","400.0000"), +"N10" => AMEdata(3643.6724,40.0000,true,"*","","*",""), [7,3] => AMEdata(3643.6724,40.0000,true,"*","","*",""), +"Li11" => AMEdata(4155.3817,0.0559,true,"395.6871","12.7362","20551.0898","0.6591"), [3,8] => AMEdata(4155.3817,0.0559,true,"395.6871","12.7362","20551.0898","0.6591"), +"Be11" => AMEdata(5952.5402,0.0216,true,"501.6358","0.2511","11509.4607","0.2380"), [4,7] => AMEdata(5952.5402,0.0216,true,"501.6358","0.2511","11509.4607","0.2380"), +"B11" => AMEdata(6927.7323,0.0011,true,"11454.2206","0.0192","-1981.6889","0.0608"), [5,6] => AMEdata(6927.7323,0.0011,true,"11454.2206","0.0192","-1981.6889","0.0608"), +"C11" => AMEdata(6676.4563,0.0054,true,"13120.5940","0.0922","-13716.2469","5.0008"), [6,5] => AMEdata(6676.4563,0.0054,true,"13120.5940","0.0922","-13716.2469","5.0008"), +"N11" => AMEdata(5358.4023,0.4546,true,"22505.7016","400.0313","-23373.2693","60.2459"), [7,4] => AMEdata(5358.4023,0.4546,true,"22505.7016","400.0313","-23373.2693","60.2459"), +"O11" => AMEdata(3162.4372,5.4580,true,"*","","*",""), [8,3] => AMEdata(3162.4372,5.4580,true,"*","","*",""), +"Li12" => AMEdata(3791.5999,2.5005,true,"-210.0000","30.0000","23931.8152","30.0669"), [3,9] => AMEdata(3791.5999,2.5005,true,"-210.0000","30.0000","23931.8152","30.0669"), +"Be12" => AMEdata(5720.7223,0.1590,true,"3170.7254","1.9233","11708.3636","2.3214"), [4,8] => AMEdata(5720.7223,0.1590,true,"3170.7254","1.9233","11708.3636","2.3214"), +"B12" => AMEdata(6631.2237,0.1101,true,"3369.6283","1.3215","13369.3979","1.3214"), [5,7] => AMEdata(6631.2237,0.1101,true,"3369.6283","1.3215","13369.3979","1.3214"), +"C12" => AMEdata(7680.1446,0.0002,true,"18720.7151","0.0596","-17338.0681","0.9999"), [6,6] => AMEdata(7680.1446,0.0002,true,"18720.7151","0.0596","-17338.0681","0.9999"), +"N12" => AMEdata(6170.1100,0.0833,true,"15098.8939","5.0995","-14675.2668","12.0418"), [7,5] => AMEdata(6170.1100,0.0833,true,"15098.8939","5.0995","-14675.2668","12.0418"), +"O12" => AMEdata(4881.9755,1.0000,true,"23796.8964","61.2256","*",""), [8,4] => AMEdata(4881.9755,1.0000,true,"23796.8964","61.2256","*",""), +"Li13" => AMEdata(3507.6307,5.3848,true,"100.0000","76.1577","23321.8152","70.7391"), [3,10] => AMEdata(3507.6307,5.3848,true,"100.0000","76.1577","23321.8152","70.7391"), +"Be13" => AMEdata(5241.4359,0.7831,true,"-510.0000","10.0000","17097.1315","10.2295"), [4,9] => AMEdata(5241.4359,0.7831,true,"-510.0000","10.0000","17097.1315","10.2295"), +"B13" => AMEdata(6496.4194,0.0769,true,"4878.7679","1.6572","13436.9387","1.0001"), [5,8] => AMEdata(6496.4194,0.0769,true,"4878.7679","1.6572","13436.9387","1.0001"), +"C13" => AMEdata(7469.8495,0.0002,true,"4946.3087","0.0005","-2220.4718","0.2695"), [6,7] => AMEdata(7469.8495,0.0002,true,"4946.3087","0.0005","-2220.4718","0.2695"), +"N13" => AMEdata(7238.8634,0.0207,true,"20063.9051","1.0356","-17769.9506","9.5301"), [7,6] => AMEdata(7238.8634,0.0207,true,"20063.9051","1.0356","-17769.9506","9.5301"), +"O13" => AMEdata(5811.7636,0.7328,true,"16969.2213","15.3217","-18915#","500#"), [8,5] => AMEdata(5811.7636,0.7328,true,"16969.2213","15.3217","-18915#","500#"), +"F13" => AMEdata(4297,38,false,"*","","*",""), [9,4] => AMEdata(4297,38,false,"*","","*",""), +"Be14" => AMEdata(4993.8973,9.4461,true,"1775.8951","132.6364","16290.8166","133.9357"), [4,10] => AMEdata(4993.8973,9.4461,true,"1775.8951","132.6364","16290.8166","133.9357"), +"B14" => AMEdata(6101.6451,1.5152,true,"969.5802","21.2369","20643.7926","21.2133"), [5,9] => AMEdata(6101.6451,1.5152,true,"969.5802","21.2369","20643.7926","21.2133"), +"C14" => AMEdata(7520.3198,0.0004,true,"8176.4341","0.0038","156.4765","0.0037"), [6,8] => AMEdata(7520.3198,0.0004,true,"8176.4341","0.0038","156.4765","0.0037"), +"N14" => AMEdata(7475.6148,0.0002,true,"10553.3823","0.2695","-5144.3643","0.0252"), [7,7] => AMEdata(7475.6148,0.0002,true,"10553.3823","0.2695","-5144.3643","0.0252"), +"O14" => AMEdata(7052.2783,0.0018,true,"23178.9686","9.5263","-23956.6215","41.1187"), [8,6] => AMEdata(7052.2783,0.0018,true,"23178.9686","9.5263","-23956.6215","41.1187"), +"F14" => AMEdata(5285.2091,2.9371,true,"18137#","502#","*",""), [9,5] => AMEdata(5285.2091,2.9371,true,"18137#","502#","*",""), +"Be15" => AMEdata(4540.9708,11.0532,true,"-1800.0000","100.0000","20868.4411","167.1256"), [4,11] => AMEdata(4540.9708,11.0532,true,"-1800.0000","100.0000","20868.4411","167.1256"), +"B15" => AMEdata(5880.0438,1.4019,true,"2777.6245","29.8701","19084.2343","21.0442"), [5,10] => AMEdata(5880.0438,1.4019,true,"2777.6245","29.8701","19084.2343","21.0442"), +"C15" => AMEdata(7100.1696,0.0533,true,"1218.0662","0.8000","9771.7071","0.8000"), [6,9] => AMEdata(7100.1696,0.0533,true,"1218.0662","0.8000","9771.7071","0.8000"), +"N15" => AMEdata(7699.4603,0.0002,true,"10833.2968","0.0008","-2754.1841","0.4902"), [7,8] => AMEdata(7699.4603,0.0002,true,"10833.2968","0.0008","-2754.1841","0.4902"), +"O15" => AMEdata(7463.6915,0.0327,true,"13223.4770","0.4908","-13711.1300","14.0086"), [8,7] => AMEdata(7463.6915,0.0327,true,"13223.4770","0.4908","-13711.1300","14.0086"), +"F15" => AMEdata(6497.4597,0.9333,true,"23468.9686","43.4368","-23648.6215","68.1377"), [9,6] => AMEdata(6497.4597,0.9333,true,"23468.9686","43.4368","-23648.6215","68.1377"), +"Ne15" => AMEdata(4868.7285,4.4456,true,"*","","*",""), [10,5] => AMEdata(4868.7285,4.4456,true,"*","","*",""), +"Be16" => AMEdata(4285.2851,10.3623,true,"450.0000","141.4214","20335.4399","167.6075"), [4,12] => AMEdata(4285.2851,10.3623,true,"450.0000","141.4214","20335.4399","167.6075"), +"B16" => AMEdata(5507.3535,1.5354,true,"-83.0012","14.6047","23417.5656","24.8254"), [5,11] => AMEdata(5507.3535,1.5354,true,"-83.0012","14.6047","23417.5656","24.8254"), +"C16" => AMEdata(6922.0546,0.2236,true,"4250.3301","3.6661","8010.2260","4.2540"), [6,10] => AMEdata(6922.0546,0.2236,true,"4250.3301","3.6661","8010.2260","4.2540"), +"N16" => AMEdata(7373.7971,0.1438,true,"2488.8490","2.3014","10420.9094","2.3014"), [7,9] => AMEdata(7373.7971,0.1438,true,"2488.8490","2.3014","10420.9094","2.3014"), +"O16" => AMEdata(7976.2072,0.0002,true,"15663.9424","0.4902","-15412.1840","5.3642"), [8,8] => AMEdata(7976.2072,0.0002,true,"15663.9424","0.4902","-15412.1840","5.3642"), +"F16" => AMEdata(6964.0490,0.3353,true,"13962.8884","14.9925","-13311.5932","21.1709"), [9,7] => AMEdata(6964.0490,0.3353,true,"13962.8884","14.9925","-13311.5932","21.1709"), +"Ne16" => AMEdata(6083.1777,1.2800,true,"24299.9167","69.7580","*",""), [10,6] => AMEdata(6083.1777,1.2800,true,"24299.9167","69.7580","*",""), +"B17" => AMEdata(5269.6677,12.0061,true,"1466.6951","205.5768","22684.4422","204.8410"), [5,12] => AMEdata(5269.6677,12.0061,true,"1466.6951","205.5768","22684.4422","204.8410"), +"C17" => AMEdata(6558.0262,1.0215,true,"733.5717","17.7296","13161.8007","22.9464"), [6,11] => AMEdata(6558.0262,1.0215,true,"733.5717","17.7296","13161.8007","22.9464"), +"N17" => AMEdata(7286.2294,0.8824,true,"5885.1465","15.1755","8678.8430","15.0000"), [7,10] => AMEdata(7286.2294,0.8824,true,"5885.1465","15.1755","8678.8430","15.0000"), +"O17" => AMEdata(7750.7291,0.0002,true,"4143.0801","0.0008","-2760.4655","0.2479"), [8,9] => AMEdata(7750.7291,0.0002,true,"4143.0801","0.0008","-2760.4655","0.2479"), +"F17" => AMEdata(7542.3284,0.0146,true,"16794.7986","5.3699","-14548.7507","0.4323"), [9,8] => AMEdata(7542.3284,0.0146,true,"16794.7986","5.3699","-14548.7507","0.4323"), +"Ne17" => AMEdata(6640.4991,0.0208,true,"15557.6411","20.4831","-18219.1277","59.6167"), [10,7] => AMEdata(6640.4991,0.0208,true,"15557.6411","20.4831","-18219.1277","59.6167"), +"Na17" => AMEdata(5522.7653,3.5068,true,"*","","*",""), [11,6] => AMEdata(5522.7653,3.5068,true,"*","","*",""), +"B18" => AMEdata(4976.6306,11.3425,true,"-5.0000","5.0000","26873.3742","206.3572"), [5,13] => AMEdata(4976.6306,11.3425,true,"-5.0000","5.0000","26873.3742","206.3572"), +"C18" => AMEdata(6426.1321,1.6667,true,"4183.9319","34.6632","11806.0982","35.2821"), [6,12] => AMEdata(6426.1321,1.6667,true,"4183.9319","34.6632","11806.0982","35.2821"), +"N18" => AMEdata(7038.5627,1.0316,true,"2828.2294","23.8711","13895.9838","18.5695"), [7,11] => AMEdata(7038.5627,1.0316,true,"2828.2294","23.8711","13895.9838","18.5695"), +"O18" => AMEdata(7767.0981,0.0002,true,"8045.3702","0.0010","-1655.9288","0.4633"), [8,10] => AMEdata(7767.0981,0.0002,true,"8045.3702","0.0010","-1655.9288","0.4633"), +"F18" => AMEdata(7631.6383,0.0257,true,"9149.9069","0.5254","-4444.5049","0.5888"), [9,9] => AMEdata(7631.6383,0.0257,true,"9149.9069","0.5254","-4444.5049","0.5888"), +"Ne18" => AMEdata(7341.2577,0.0202,true,"19254.1527","0.5071","-19720.3745","93.8819"), [10,8] => AMEdata(7341.2577,0.0202,true,"19254.1527","0.5071","-19720.3745","93.8819"), +"Na18" => AMEdata(6202.2176,5.2156,true,"17752.9059","111.2102","*",""), [11,7] => AMEdata(6202.2176,5.2156,true,"17752.9059","111.2102","*",""), +"B19" => AMEdata(4719.6346,27.6507,true,"93.7073","563.6393","27356.4961","534.4964"), [5,14] => AMEdata(4719.6346,27.6507,true,"93.7073","563.6393","27356.4961","534.4964"), +"C19" => AMEdata(6118.2740,5.1784,true,"576.8292","93.7043","16557.4995","99.7475"), [6,13] => AMEdata(6118.2740,5.1784,true,"576.8292","93.7043","16557.4995","99.7475"), +"N19" => AMEdata(6948.5452,0.8634,true,"5328.2305","24.7772","12523.3972","16.6143"), [7,12] => AMEdata(6948.5452,0.8634,true,"5328.2305","24.7772","12523.3972","16.6143"), +"O19" => AMEdata(7566.4952,0.1388,true,"3955.6439","2.6370","4820.3029","2.6370"), [8,11] => AMEdata(7566.4952,0.1388,true,"3955.6439","2.6370","4820.3029","2.6370"), +"F19" => AMEdata(7779.0192,0.0002,true,"10431.8757","0.4633","-3239.4986","0.1601"), [9,10] => AMEdata(7779.0192,0.0002,true,"10431.8757","0.4633","-3239.4986","0.1601"), +"Ne19" => AMEdata(7567.3431,0.0084,true,"11636.8819","0.3965","-11177.3310","10.5364"), [10,9] => AMEdata(7567.3431,0.0084,true,"11636.8819","0.3965","-11177.3310","10.5364"), +"Na19" => AMEdata(6937.8864,0.5545,true,"20179.9254","94.4705","-18909.0095","60.9189"), [11,8] => AMEdata(6937.8864,0.5545,true,"20179.9254","94.4705","-18909.0095","60.9189"), +"Mg19" => AMEdata(5901.4992,3.1579,true,"*","","*",""), [12,7] => AMEdata(5901.4992,3.1579,true,"*","","*",""), +"B20" => AMEdata(4405.6529,27.3178,true,"-1560.0000","150.0000","31898.0019","593.0377"), [5,15] => AMEdata(4405.6529,27.3178,true,"-1560.0000","150.0000","31898.0019","593.0377"), +"C20" => AMEdata(5961.4356,11.5312,true,"2981.5058","250.7354","15737.0689","243.7459"), [6,14] => AMEdata(5961.4356,11.5312,true,"2981.5058","250.7354","15737.0689","243.7459"), +"N20" => AMEdata(6709.1717,3.9447,true,"2161.0753","80.5814","17970.3261","78.8991"), [7,13] => AMEdata(6709.1717,3.9447,true,"2161.0753","80.5814","17970.3261","78.8991"), +"O20" => AMEdata(7568.5707,0.0442,true,"7608.0042","2.7815","3813.6349","0.8854"), [8,12] => AMEdata(7568.5707,0.0442,true,"7608.0042","2.7815","3813.6349","0.8854"), +"F20" => AMEdata(7720.1351,0.0015,true,"6601.3362","0.0297","7024.4689","0.0297"), [9,11] => AMEdata(7720.1351,0.0015,true,"6601.3362","0.0297","7024.4689","0.0297"), +"Ne20" => AMEdata(8032.2412,0.0002,true,"16865.3038","0.1601","-13892.4207","1.1090"), [10,10] => AMEdata(8032.2412,0.0002,true,"16865.3038","0.1601","-13892.4207","1.1090"), +"Na20" => AMEdata(7298.5028,0.0554,true,"14150.2140","10.5934","-10627.2054","2.1681"), [11,9] => AMEdata(7298.5028,0.0554,true,"14150.2140","10.5934","-10627.2054","2.1681"), +"Mg20" => AMEdata(6728.0252,0.0931,true,"22432.0181","60.0300","*",""), [12,8] => AMEdata(6728.0252,0.0931,true,"22432.0181","60.0300","*",""), +"B21" => AMEdata(4152.5265,26.6031,true,"-910.0000","242.0744","32740#","817#"), [5,16] => AMEdata(4152.5265,26.6031,true,"-910.0000","242.0744","32740#","817#"), +"C21" => AMEdata(5674,28,false,"-68#","639#","20411#","611#"), [6,15] => AMEdata(5674,28,false,"-68#","639#","20411#","611#"), +"N21" => AMEdata(6609.0159,6.3832,true,"4605.9005","155.5414","17169.8816","134.5840"), [7,14] => AMEdata(6609.0159,6.3832,true,"4605.9005","155.5414","17169.8816","134.5840"), +"O21" => AMEdata(7389.3747,0.5714,true,"3805.4560","12.0326","8109.6390","12.1342"), [8,13] => AMEdata(7389.3747,0.5714,true,"3805.4560","12.0326","8109.6390","12.1342"), +"F21" => AMEdata(7738.2934,0.0857,true,"8101.4601","1.8002","5684.1712","1.8004"), [9,12] => AMEdata(7738.2934,0.0857,true,"8101.4601","1.8002","5684.1712","1.8004"), +"Ne21" => AMEdata(7971.7136,0.0018,true,"6761.1623","0.0385","-3546.9190","0.0177"), [10,11] => AMEdata(7971.7136,0.0018,true,"6761.1623","0.0385","-3546.9190","0.0177"), +"Na21" => AMEdata(7765.5581,0.0020,true,"17106.6639","1.1098","-13088.7080","0.7557"), [11,10] => AMEdata(7765.5581,0.0020,true,"17106.6639","1.1098","-13088.7080","0.7557"), +"Mg21" => AMEdata(7105.0317,0.0359,true,"14645.1614","2.0100","-16186#","600#"), [12,9] => AMEdata(7105.0317,0.0359,true,"14645.1614","2.0100","-16186#","600#"), +"Al21" => AMEdata(6297,29,false,"*","","*",""), [13,8] => AMEdata(6297,29,false,"*","","*",""), +"C22" => AMEdata(5421.0778,10.5223,true,"103#","640#","21846.3983","311.0627"), [6,16] => AMEdata(5421.0778,10.5223,true,"103#","640#","21846.3983","311.0627"), +"N22" => AMEdata(6378.5347,9.4445,true,"1538.4289","247.2672","22481.7725","215.4350"), [7,15] => AMEdata(6378.5347,9.4445,true,"1538.4289","247.2672","22481.7725","215.4350"), +"O22" => AMEdata(7364.8722,2.5873,true,"6850.3198","58.1722","6489.6562","58.2558"), [8,14] => AMEdata(7364.8722,2.5873,true,"6850.3198","58.1722","6489.6562","58.2558"), +"F22" => AMEdata(7624.2954,0.5636,true,"5230.3370","12.5290","10818.0916","12.3990"), [9,13] => AMEdata(7624.2954,0.5636,true,"5230.3370","12.5290","10818.0916","12.3990"), +"Ne22" => AMEdata(8080.4656,0.0008,true,"10364.2574","0.0424","-2843.3243","0.1325"), [10,12] => AMEdata(8080.4656,0.0008,true,"10364.2574","0.0424","-2843.3243","0.1325"), +"Na22" => AMEdata(7915.6624,0.0060,true,"11067.8522","0.1384","-4781.4051","0.1631"), [11,11] => AMEdata(7915.6624,0.0060,true,"11067.8522","0.1384","-4781.4051","0.1631"), +"Mg22" => AMEdata(7662.7645,0.0072,true,"19375.1551","0.7711","-18601#","401#"), [12,10] => AMEdata(7662.7645,0.0072,true,"19375.1551","0.7711","-18601#","401#"), +"Al22" => AMEdata(6782,18,false,"16960#","721#","-15439#","641#"), [13,9] => AMEdata(6782,18,false,"16960#","721#","-15439#","641#"), +"Si22" => AMEdata(6044,23,false,"*","","*",""), [14,8] => AMEdata(6044,23,false,"*","","*",""), +"C23" => AMEdata(5077,43,false,"-2488#","1023#","27450#","1082#"), [6,17] => AMEdata(5077,43,false,"-2488#","1023#","27450#","1082#"), +"N23" => AMEdata(6236.6721,18.2856,true,"3115.6936","469.0960","22099.0584","437.8271"), [7,16] => AMEdata(6236.6721,18.2856,true,"3115.6936","469.0960","22099.0584","437.8271"), +"O23" => AMEdata(7163.4856,5.2918,true,"2732.9795","134.3643","11336.1072","126.1904"), [8,15] => AMEdata(7163.4856,5.2918,true,"2732.9795","134.3643","11336.1072","126.1904"), +"F23" => AMEdata(7622.3447,1.4487,true,"7579.4305","35.5526","8439.3084","33.3206"), [9,14] => AMEdata(7622.3447,1.4487,true,"7579.4305","35.5526","8439.3084","33.3206"), +"Ne23" => AMEdata(7955.2561,0.0045,true,"5200.6473","0.1029","4375.8085","0.1044"), [10,13] => AMEdata(7955.2561,0.0045,true,"5200.6473","0.1029","4375.8085","0.1044"), +"Na23" => AMEdata(8111.4936,0.0002,true,"12419.7801","0.1318","-4056.1790","0.0317"), [11,12] => AMEdata(8111.4936,0.0002,true,"12419.7801","0.1318","-4056.1790","0.0317"), +"Mg23" => AMEdata(7901.1229,0.0014,true,"13145.0063","0.1624","-12221.7457","0.3461"), [12,11] => AMEdata(7901.1229,0.0014,true,"13145.0063","0.1624","-12221.7457","0.3461"), +"Al23" => AMEdata(7335.7275,0.0150,true,"19525#","401#","-17202#","500#"), [13,10] => AMEdata(7335.7275,0.0150,true,"19525#","401#","-17202#","500#"), +"Si23" => AMEdata(6554,22,false,"17762#","707#","*",""), [14,9] => AMEdata(6554,22,false,"17762#","707#","*",""), +"N24" => AMEdata(5887,17,false,"-2146#","581#","28438#","433#"), [7,17] => AMEdata(5887,17,false,"-2146#","581#","28438#","433#"), +"O24" => AMEdata(7039.6855,6.8698,true,"4192.2843","204.9326","10955.8885","191.6327"), [8,16] => AMEdata(7039.6855,6.8698,true,"4192.2843","204.9326","10955.8885","191.6327"), +"F24" => AMEdata(7463.5831,4.0696,true,"3812.0656","103.1976","13496.1583","97.6717"), [9,15] => AMEdata(7463.5831,4.0696,true,"3812.0656","103.1976","13496.1583","97.6717"), +"Ne24" => AMEdata(7993.3252,0.0214,true,"8868.9154","0.5226","2466.2583","0.5130"), [10,14] => AMEdata(7993.3252,0.0214,true,"8868.9154","0.5226","2466.2583","0.5130"), +"Na24" => AMEdata(8063.4882,0.0007,true,"6959.3653","0.0165","5515.6774","0.0210"), [11,13] => AMEdata(8063.4882,0.0007,true,"6959.3653","0.0165","5515.6774","0.0210"), +"Mg24" => AMEdata(8260.7103,0.0006,true,"16531.2216","0.0343","-13884.7660","0.2282"), [12,12] => AMEdata(8260.7103,0.0006,true,"16531.2216","0.0343","-13884.7660","0.2282"), +"Al24" => AMEdata(7649.5806,0.0095,true,"14868.2013","0.4132","-10793.9978","19.4734"), [13,11] => AMEdata(7649.5806,0.0095,true,"14868.2013","0.4132","-10793.9978","19.4734"), +"Si24" => AMEdata(7167.2329,0.8113,true,"21276#","501#","-23275#","501#"), [14,10] => AMEdata(7167.2329,0.8113,true,"21276#","501#","-23275#","501#"), +"P24" => AMEdata(6165,21,false,"*","","*",""), [15,9] => AMEdata(6165,21,false,"*","","*",""), +"N25" => AMEdata(5613,20,false,"-973#","643#","28654#","529#"), [7,18] => AMEdata(5613,20,false,"-973#","643#","28654#","529#"), +"O25" => AMEdata(6727.8058,6.6034,true,"-757.3077","8.3205","15994.8633","191.1909"), [8,17] => AMEdata(6727.8058,6.6034,true,"-757.3077","8.3205","15994.8633","191.1909"), +"F25" => AMEdata(7336.3065,3.8577,true,"4281.6671","137.2612","13369.6698","100.7212"), [9,16] => AMEdata(7336.3065,3.8577,true,"4281.6671","137.2612","13369.6698","100.7212"), +"Ne25" => AMEdata(7839.7994,1.1618,true,"4155.1786","29.0499","7322.3107","29.0701"), [10,15] => AMEdata(7839.7994,1.1618,true,"4155.1786","29.0499","7322.3107","29.0701"), +"Na25" => AMEdata(8101.3979,0.0480,true,"9011.2310","1.2001","3834.9684","1.2009"), [11,14] => AMEdata(8101.3979,0.0480,true,"9011.2310","1.2001","3834.9684","1.2009"), +"Mg25" => AMEdata(8223.5028,0.0019,true,"7330.5219","0.0471","-4276.8080","0.0447"), [12,13] => AMEdata(8223.5028,0.0019,true,"7330.5219","0.0471","-4276.8080","0.0447"), +"Al25" => AMEdata(8021.1366,0.0026,true,"16938.4799","0.2369","-12743.2956","10.0002"), [13,12] => AMEdata(8021.1366,0.0026,true,"16938.4799","0.2369","-12743.2956","10.0002"), +"Si25" => AMEdata(7480.1109,0.4000,true,"14989.1820","21.8898","-16363#","400#"), [14,11] => AMEdata(7480.1109,0.4000,true,"14989.1820","21.8898","-16363#","400#"), +"P25" => AMEdata(6794,16,false,"21901#","640#","*",""), [15,10] => AMEdata(6794,16,false,"21901#","640#","*",""), +"O26" => AMEdata(6497.4790,6.3442,true,"739.3077","9.7073","15986.3855","196.6301"), [8,18] => AMEdata(6497.4790,6.3442,true,"739.3077","9.7073","15986.3855","196.6301"), +"F26" => AMEdata(7082.2497,4.1164,true,"730.8299","144.0693","18193.5414","108.6022"), [9,17] => AMEdata(7082.2497,4.1164,true,"730.8299","144.0693","18193.5414","108.6022"), +"Ne26" => AMEdata(7751.9110,0.7088,true,"5554.7015","34.3984","7341.8940","18.7585"), [10,16] => AMEdata(7751.9110,0.7088,true,"5554.7015","34.3984","7341.8940","18.7585"), +"Na26" => AMEdata(8004.2013,0.1347,true,"5574.2849","3.7016","9353.7631","3.5018"), [11,15] => AMEdata(8004.2013,0.1347,true,"5574.2849","3.7016","9353.7631","3.5018"), +"Mg26" => AMEdata(8333.8711,0.0011,true,"11093.0797","0.0443","-4004.4042","0.0629"), [12,14] => AMEdata(8333.8711,0.0011,true,"11093.0797","0.0443","-4004.4042","0.0629"), +"Al26" => AMEdata(8149.7653,0.0026,true,"11365.4835","0.0717","-5069.1361","0.0849"), [13,13] => AMEdata(8149.7653,0.0026,true,"11365.4835","0.0717","-5069.1361","0.0849"), +"Si26" => AMEdata(7924.7083,0.0041,true,"19039.6430","10.0006","-18114#","196#"), [14,12] => AMEdata(7924.7083,0.0041,true,"19039.6430","10.0006","-18114#","196#"), +"P26" => AMEdata(7198,8,false,"17288#","445#","-16707#","631#"), [15,11] => AMEdata(7198,8,false,"17288#","445#","-16707#","631#"), +"S26" => AMEdata(6525,23,false,"*","","*",""), [16,10] => AMEdata(6525,23,false,"*","","*",""), +"O27" => AMEdata(6185,19,false,"-1937#","527#","19536#","514#"), [8,19] => AMEdata(6185,19,false,"-1937#","527#","19536#","514#"), +"F27" => AMEdata(6879.6662,4.4518,true,"1612.4952","59.3534","18082.5680","150.6211"), [9,18] => AMEdata(6879.6662,4.4518,true,"1612.4952","59.3534","18082.5680","150.6211"), +"Ne27" => AMEdata(7520.4151,3.3619,true,"1501.5217","92.6221","12568.7005","90.8467"), [10,17] => AMEdata(7520.4151,3.3619,true,"1501.5217","92.6221","12568.7005","90.8467"), +"Na27" => AMEdata(7956.9467,0.1380,true,"6728.3282","5.1134","9068.8037","3.7266"), [11,16] => AMEdata(7956.9467,0.1380,true,"6728.3282","5.1134","9068.8037","3.7266"), +"Mg27" => AMEdata(8263.8525,0.0018,true,"6443.3687","0.0388","2610.2694","0.0669"), [12,15] => AMEdata(8263.8525,0.0018,true,"6443.3687","0.0388","2610.2694","0.0669"), +"Al27" => AMEdata(8331.5533,0.0018,true,"13058.0422","0.0814","-4812.3583","0.0964"), [13,14] => AMEdata(8331.5533,0.0018,true,"13058.0422","0.0814","-4812.3583","0.0964"), +"Si27" => AMEdata(8124.3420,0.0040,true,"13314.8200","0.1520","-11725.4730","9.0013"), [14,13] => AMEdata(8124.3420,0.0040,true,"13314.8200","0.1520","-11725.4730","9.0013"), +"P27" => AMEdata(7661.0894,0.3334,true,"19703#","196#","-18150#","400#"), [15,12] => AMEdata(7661.0894,0.3334,true,"19703#","196#","-18150#","400#"), +"S27" => AMEdata(6960,15,false,"18261#","721#","*",""), [16,11] => AMEdata(6960,15,false,"18261#","721#","*",""), +"O28" => AMEdata(5988,25,false,"661#","859#","18676#","709#"), [8,20] => AMEdata(5988,25,false,"661#","859#","18676#","709#"), +"F28" => AMEdata(6626.8567,4.2981,true,"-199.0000","6.0000","22104.0579","174.2886"), [9,19] => AMEdata(6626.8567,4.2981,true,"-199.0000","6.0000","22104.0579","174.2886"), +"Ne28" => AMEdata(7388.3463,4.5024,true,"3822.4899","155.3457","12288.0534","126.4833"), [10,18] => AMEdata(7388.3463,4.5024,true,"3822.4899","155.3457","12288.0534","126.4833"), +"Na28" => AMEdata(7799.2644,0.3659,true,"3541.8428","10.9030","14031.6303","10.2498"), [11,17] => AMEdata(7799.2644,0.3659,true,"3541.8428","10.9030","14031.6303","10.2498"), +"Mg28" => AMEdata(8272.4531,0.0093,true,"8504.6694","0.2651","1830.7740","0.2653"), [12,16] => AMEdata(8272.4531,0.0093,true,"8504.6694","0.2651","1830.7740","0.2653"), +"Al28" => AMEdata(8309.8969,0.0018,true,"7725.1740","0.0110","4642.0776","0.0486"), [13,15] => AMEdata(8309.8969,0.0018,true,"7725.1740","0.0110","4642.0776","0.0486"), +"Si28" => AMEdata(8447.7445,0.0002,true,"17179.6099","0.1074","-14344.9407","1.1473"), [14,14] => AMEdata(8447.7445,0.0002,true,"17179.6099","0.1074","-14344.9407","1.1473"), +"P28" => AMEdata(7907.4842,0.0410,true,"14560.1422","9.0735","-11221.0593","160.0041"), [15,13] => AMEdata(7907.4842,0.0410,true,"14560.1422","9.0735","-11221.0593","160.0041"), +"S28" => AMEdata(7478.7911,5.7143,true,"21489#","431#","-24197#","525#"), [16,12] => AMEdata(7478.7911,5.7143,true,"21489#","431#","-24197#","525#"), +"Cl28" => AMEdata(6587,18,false,"*","","*",""), [17,11] => AMEdata(6587,18,false,"*","","*",""), +"F29" => AMEdata(6444.0314,18.1160,true,"1324.9238","538.9707","21750.3873","546.2212"), [9,20] => AMEdata(6444.0314,18.1160,true,"1324.9238","538.9707","21750.3873","546.2212"), +"Ne29" => AMEdata(7167.0673,5.1553,true,"971.2532","195.5626","15719.8092","149.6847"), [10,19] => AMEdata(7167.0673,5.1553,true,"971.2532","195.5626","15719.8092","149.6847"), +"Na29" => AMEdata(7682.1522,0.2530,true,"4403.0090","12.6022","13292.3538","7.3447"), [11,18] => AMEdata(7682.1522,0.2530,true,"4403.0090","12.6022","13292.3538","7.3447"), +"Mg29" => AMEdata(8113.5317,0.0119,true,"3663.7325","0.4321","7595.4023","0.4873"), [12,17] => AMEdata(8113.5317,0.0119,true,"3663.7325","0.4321","7595.4023","0.4873"), +"Al29" => AMEdata(8348.4647,0.0119,true,"9428.3609","0.3481","3687.3192","0.3447"), [13,16] => AMEdata(8348.4647,0.0119,true,"9428.3609","0.3481","3687.3192","0.3447"), +"Si29" => AMEdata(8448.6361,0.0002,true,"8473.6025","0.0005","-4942.2325","0.3589"), [14,15] => AMEdata(8448.6361,0.0002,true,"8473.6025","0.0005","-4942.2325","0.3589"), +"P29" => AMEdata(8251.2368,0.0124,true,"17876.3107","1.2021","-13858.4257","13.0459"), [15,14] => AMEdata(8251.2368,0.0124,true,"17876.3107","1.2021","-13858.4257","13.0459"), +"S29" => AMEdata(7746.3826,0.4497,true,"15238.9444","160.5306","-17117#","189#"), [16,13] => AMEdata(7746.3826,0.4497,true,"15238.9444","160.5306","-17117#","189#"), +"Cl29" => AMEdata(7129,7,false,"22319#","534#","-23947#","478#"), [17,12] => AMEdata(7129,7,false,"22319#","534#","-23947#","478#"), +"Ar29" => AMEdata(6276,15,false,"*","","*",""), [18,11] => AMEdata(6276,15,false,"*","","*",""), +"F30" => AMEdata(6205,17,false,"-739#","725#","25680#","561#"), [9,21] => AMEdata(6205,17,false,"-739#","725#","25680#","561#"), +"Ne30" => AMEdata(7034.5317,8.4417,true,"3191.0012","294.0876","14805.4501","253.2946"), [10,20] => AMEdata(7034.5317,8.4417,true,"3191.0012","294.0876","14805.4501","253.2946"), +"Na30" => AMEdata(7501.9685,0.1576,true,"2276.6421","8.7275","17356.0423","4.9011"), [11,19] => AMEdata(7501.9685,0.1576,true,"2276.6421","8.7275","17356.0423","4.9011"), +"Mg30" => AMEdata(8054.4250,0.0432,true,"6340.3306","1.3399","6982.7440","2.3287"), [12,18] => AMEdata(8054.4250,0.0432,true,"6340.3306","1.3399","6982.7440","2.3287"), +"Al30" => AMEdata(8261.1049,0.0645,true,"5727.6723","1.9660","8568.8459","1.9357"), [13,17] => AMEdata(8261.1049,0.0645,true,"5727.6723","1.9660","8568.8459","1.9357"), +"Si30" => AMEdata(8520.6549,0.0008,true,"10609.1989","0.0216","-4232.1065","0.0615"), [14,16] => AMEdata(8520.6549,0.0008,true,"10609.1989","0.0216","-4232.1065","0.0615"), +"P30" => AMEdata(8353.5064,0.0022,true,"11319.3249","0.3648","-6141.6014","0.1956"), [15,15] => AMEdata(8353.5064,0.0022,true,"11319.3249","0.3648","-6141.6014","0.1956"), +"S30" => AMEdata(8122.7081,0.0069,true,"19036.1491","13.0425","-18733.8020","23.8769"), [16,14] => AMEdata(8122.7081,0.0069,true,"19036.1491","13.0425","-18733.8020","23.8769"), +"Cl30" => AMEdata(7472.1698,0.7959,true,"17419#","190#","-17397#","180#"), [17,13] => AMEdata(7472.1698,0.7959,true,"17419#","190#","-17397#","180#"), +"Ar30" => AMEdata(6866,6,false,"23969#","474#","*",""), [18,12] => AMEdata(6866,6,false,"23969#","474#","*",""), +"F31" => AMEdata(6011,17,false,"189#","732#","25661#","597#"), [9,22] => AMEdata(6011,17,false,"189#","732#","25661#","597#"), +"Ne31" => AMEdata(6813.0902,8.5869,true,"169.8440","126.5406","18935.5625","266.5617"), [10,21] => AMEdata(6813.0902,8.5869,true,"169.8440","126.5406","18935.5625","266.5617"), +"Na31" => AMEdata(7398.6778,0.4507,true,"4299.9564","14.7503","15368.1833","14.3065"), [11,20] => AMEdata(7398.6778,0.4507,true,"4299.9564","14.7503","15368.1833","14.3065"), +"Mg31" => AMEdata(7869.1886,0.0992,true,"2312.0974","3.3355","11828.5569","3.8009"), [12,19] => AMEdata(7869.1886,0.0992,true,"2312.0974","3.3355","11828.5569","3.8009"), +"Al31" => AMEdata(8225.5180,0.0721,true,"7157.9103","2.9571","7998.3286","2.2360"), [13,18] => AMEdata(8225.5180,0.0721,true,"7157.9103","2.9571","7998.3286","2.2360"), +"Si31" => AMEdata(8458.2916,0.0014,true,"6587.3930","0.0376","1491.5071","0.0434"), [14,17] => AMEdata(8458.2916,0.0014,true,"6587.3930","0.0376","1491.5071","0.0434"), +"P31" => AMEdata(8481.1677,0.0002,true,"12311.0066","0.0652","-5398.0130","0.2292"), [15,16] => AMEdata(8481.1677,0.0002,true,"12311.0066","0.0652","-5398.0130","0.2292"), +"S31" => AMEdata(8281.8013,0.0074,true,"13054.5951","0.3083","-12007.9790","3.4541"), [16,15] => AMEdata(8281.8013,0.0074,true,"13054.5951","0.3083","-12007.9790","3.4541"), +"Cl31" => AMEdata(7869.2101,0.1112,true,"19780.4181","24.1235","-18360#","200#"), [17,14] => AMEdata(7869.2101,0.1112,true,"19780.4181","24.1235","-18360#","200#"), +"Ar31" => AMEdata(7252,6,false,"18817#","268#","-22935#","361#"), [18,13] => AMEdata(7252,6,false,"18817#","268#","-22935#","361#"), +"K31" => AMEdata(6487,10,false,"*","","*",""), [19,12] => AMEdata(6487,10,false,"*","","*",""), 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AMEdata(8493.1301,0.0002,true,"15044.3237","0.2292","-12680.8313","0.5617"), [16,16] => AMEdata(8493.1301,0.0002,true,"15044.3237","0.2292","-12680.8313","0.5617"), +"Cl32" => AMEdata(8072.4058,0.0176,true,"14371.4714","3.4920","-11134.3536","1.8568"), [17,15] => AMEdata(8072.4058,0.0176,true,"14371.4714","3.4920","-11134.3536","1.8568"), +"Ar32" => AMEdata(7700.0089,0.0553,true,"21597#","200#","-24190#","400#"), [18,14] => AMEdata(7700.0089,0.0553,true,"21597#","200#","-24190#","400#"), +"K32" => AMEdata(6920,12,false,"20342#","500#","*",""), [19,13] => AMEdata(6920,12,false,"20342#","500#","*",""), +"Ne33" => AMEdata(6436,18,false,"-1060#","783#","22350#","750#"), [10,23] => AMEdata(6436,18,false,"-1060#","783#","22350#","750#"), +"Na33" => AMEdata(7089.9262,13.6337,true,"2931.3567","451.4519","18817.2400","449.9195"), [11,22] => AMEdata(7089.9262,13.6337,true,"2931.3567","451.4519","18817.2400","449.9195"), +"Mg33" => AMEdata(7636.4382,0.0807,true,"2279.5444","4.2098","13460.2550","7.4767"), [12,21] => AMEdata(7636.4382,0.0807,true,"2279.5444","4.2098","13460.2550","7.4767"), +"Al33" => AMEdata(8020.6172,0.2117,true,"5469.3317","10.0126","12016.9460","7.0211"), [13,20] => AMEdata(8020.6172,0.2117,true,"5469.3317","10.0126","12016.9460","7.0211"), +"Si33" => AMEdata(8361.0596,0.0212,true,"4507.9570","0.7596","5823.0223","1.2947"), [14,19] => AMEdata(8361.0596,0.0212,true,"4507.9570","0.7596","5823.0223","1.2947"), +"P33" => AMEdata(8513.8073,0.0330,true,"10103.7921","1.0907","248.5079","1.0900"), [15,18] => AMEdata(8513.8073,0.0330,true,"10103.7921","1.0907","248.5079","1.0900"), +"S33" => AMEdata(8497.6304,0.0002,true,"8641.6392","0.0005","-5582.5182","0.3908"), [16,17] => AMEdata(8497.6304,0.0002,true,"8641.6392","0.0005","-5582.5182","0.3908"), +"Cl33" => AMEdata(8304.7557,0.0118,true,"15739.9523","0.6843","-11619.0452","0.5596"), [17,16] => AMEdata(8304.7557,0.0118,true,"15739.9523","0.6843","-11619.0452","0.5596"), +"Ar33" => AMEdata(7928.9559,0.0121,true,"15255.2606","1.8146","-16925#","200#"), [18,15] => AMEdata(7928.9559,0.0121,true,"15255.2606","1.8146","-16925#","200#"), +"K33" => AMEdata(7392,6,false,"22521#","447#","-23489#","447#"), [19,14] => AMEdata(7392,6,false,"22521#","447#","-23489#","447#"), +"Ca33" => AMEdata(6657,12,false,"*","","*",""), [20,13] => AMEdata(6657,12,false,"*","","*",""), +"Ne34" => AMEdata(6287,15,false,"1360#","789#","21161#","789#"), [10,24] => AMEdata(6287,15,false,"1360#","789#","21161#","789#"), +"Na34" => AMEdata(6886.4377,17.6299,true,"171.3166","749.4802","23356.7903","599.4561"), [11,23] => AMEdata(6886.4377,17.6299,true,"171.3166","749.4802","23356.7903","599.4561"), +"Mg34" => AMEdata(7550.3919,0.2027,true,"4710.8668","7.3897","11320.9428","7.2072"), [12,22] => AMEdata(7550.3919,0.2027,true,"4710.8668","7.3897","11320.9428","7.2072"), +"Al34" => AMEdata(7860.3506,0.0619,true,"2571.5547","7.2963","16994.0653","2.2519"), [13,21] => AMEdata(7860.3506,0.0619,true,"2571.5547","7.2963","16994.0653","2.2519"), +"Si34" => AMEdata(8337.1659,0.0236,true,"7548.6740","1.0629","4557.0175","1.1395"), [14,20] => AMEdata(8337.1659,0.0236,true,"7548.6740","1.0629","4557.0175","1.1395"), +"P34" => AMEdata(8448.1856,0.0238,true,"6282.6692","1.3582","5382.9879","0.8116"), [15,19] => AMEdata(8448.1856,0.0238,true,"6282.6692","1.3582","5382.9879","0.8116"), +"S34" => AMEdata(8583.4986,0.0013,true,"11417.1492","0.0446","-5491.6037","0.0378"), [16,18] => AMEdata(8583.4986,0.0013,true,"11417.1492","0.0446","-5491.6037","0.0378"), +"Cl34" => AMEdata(8398.9706,0.0014,true,"11508.0637","0.3938","-6061.7930","0.0631"), [17,17] => AMEdata(8398.9706,0.0014,true,"11508.0637","0.3938","-6061.7930","0.0631"), +"Ar34" => AMEdata(8197.6724,0.0023,true,"17065.3159","0.4080","-17158#","196#"), [18,16] => AMEdata(8197.6724,0.0023,true,"17065.3159","0.4080","-17158#","196#"), +"K34" => AMEdata(7670,6,false,"16832#","280#","-16110#","358#"), [19,15] => AMEdata(7670,6,false,"16832#","280#","-16110#","358#"), +"Ca34" => AMEdata(7173,9,false,"24211#","500#","*",""), [20,14] => AMEdata(7173,9,false,"24211#","500#","*",""), +"Na35" => AMEdata(6745,19,false,"1920#","300#","22192#","723#"), [11,24] => AMEdata(6745,19,false,"1920#","300#","22192#","723#"), +"Mg35" => AMEdata(7356.2338,7.7048,true,"754.8562","269.7556","15863.5156","269.7679"), [12,23] => AMEdata(7356.2338,7.7048,true,"754.8562","269.7556","15863.5156","269.7679"), +"Al35" => AMEdata(7787.1243,0.2103,true,"5297.4290","7.6539","14167.7504","36.6047"), [13,22] => AMEdata(7787.1243,0.2103,true,"5297.4290","7.6539","14167.7504","36.6047"), +"Si35" => AMEdata(8169.5644,1.0245,true,"2471.1141","35.8663","10466.3291","35.9049"), [14,21] => AMEdata(8169.5644,1.0245,true,"2471.1141","35.8663","10466.3291","35.9049"), +"P35" => AMEdata(8446.2496,0.0533,true,"8380.4257","2.0348","3988.4006","1.8667"), [15,20] => AMEdata(8446.2496,0.0533,true,"8380.4257","2.0348","3988.4006","1.8667"), +"S35" => AMEdata(8537.8511,0.0012,true,"6985.8384","0.0387","167.3218","0.0257"), [16,19] => AMEdata(8537.8511,0.0012,true,"6985.8384","0.0387","167.3218","0.0257"), +"Cl35" => AMEdata(8520.2790,0.0010,true,"12644.7639","0.0506","-5966.2429","0.6794"), [17,18] => AMEdata(8520.2790,0.0010,true,"12644.7639","0.0506","-5966.2429","0.6794"), +"Ar35" => AMEdata(8327.4621,0.0194,true,"12740.3140","0.6839","-11874.3955","0.8516"), [18,17] => AMEdata(8327.4621,0.0194,true,"12740.3140","0.6839","-11874.3955","0.8516"), +"K35" => AMEdata(7965.8409,0.0146,true,"18024#","196#","-16363#","200#"), [19,16] => AMEdata(7965.8409,0.0146,true,"18024#","196#","-16363#","200#"), +"Ca35" => AMEdata(7476,6,false,"17771#","361#","-21910#","447#"), [20,15] => AMEdata(7476,6,false,"17771#","361#","-21910#","447#"), +"Sc35" => AMEdata(6828,11,false,"*","","*",""), [21,14] => AMEdata(6828,11,false,"*","","*",""), +"Na36" => AMEdata(6557,19,false,"-0#","150#","25523#","974#"), [11,25] => AMEdata(6557,19,false,"-0#","150#","25523#","974#"), +"Mg36" => AMEdata(7244.4202,19.1733,true,"3330.9446","741.0451","14429.7751","706.2429"), [12,24] => AMEdata(7244.4202,19.1733,true,"3330.9446","741.0451","14429.7751","706.2429"), +"Al36" => AMEdata(7623.5154,4.1529,true,"1897.2041","149.6858","18386.5096","165.8510"), [13,23] => AMEdata(7623.5154,4.1529,true,"1897.2041","149.6858","18386.5096","165.8510"), +"Si36" => AMEdata(8112.5199,1.9944,true,"6115.9633","80.2535","7814.9194","72.9852"), [14,22] => AMEdata(8112.5199,1.9944,true,"6115.9633","80.2535","7814.9194","72.9852"), +"P36" => AMEdata(8307.8692,0.3643,true,"3464.5535","13.2432","10413.0962","13.1124"), [15,21] => AMEdata(8307.8692,0.3643,true,"3464.5535","13.2432","10413.0962","13.1124"), +"S36" => AMEdata(8575.3900,0.0052,true,"9889.2491","0.1905","-1142.1329","0.1893"), [16,20] => AMEdata(8575.3900,0.0052,true,"9889.2491","0.1905","-1142.1329","0.1893"), +"Cl36" => AMEdata(8521.9322,0.0010,true,"8579.7945","0.0048","709.5343","0.0449"), [17,19] => AMEdata(8521.9322,0.0010,true,"8579.7945","0.0048","709.5343","0.0449"), +"Ar36" => AMEdata(8519.9096,0.0008,true,"15255.5716","0.6808","-12814.3607","0.3259"), [18,18] => AMEdata(8519.9096,0.0008,true,"15255.5716","0.6808","-12814.3607","0.3259"), +"K36" => AMEdata(8142.2233,0.0090,true,"14315.6064","0.6068","-10966.0155","40.0013"), [19,17] => AMEdata(8142.2233,0.0090,true,"14315.6064","0.6068","-10966.0155","40.0013"), +"Ca36" => AMEdata(7815.8799,1.1111,true,"19713#","204#","-22601#","303#"), [20,16] => AMEdata(7815.8799,1.1111,true,"19713#","204#","-22601#","303#"), +"Sc36" => AMEdata(7166,8,false,"19021#","500#","*",""), [21,15] => AMEdata(7166,8,false,"19021#","500#","*",""), +"Na37" => AMEdata(6403,19,false,"840#","212#","24923#","980#"), [11,26] => AMEdata(6403,19,false,"840#","212#","24923#","980#"), +"Mg37" => AMEdata(7055.1115,18.8905,true,"240.0000","110.0000","18401.9132","721.8139"), [12,25] => AMEdata(7055.1115,18.8905,true,"240.0000","110.0000","18401.9132","721.8139"), +"Al37" => AMEdata(7531.3160,4.8715,true,"4212.1380","234.1786","16381.0765","213.1678"), [13,24] => AMEdata(7531.3160,4.8715,true,"4212.1380","234.1786","16381.0765","213.1678"), +"Si37" => AMEdata(7952.9033,3.0759,true,"2206.7049","134.5638","12424.5003","119.9691"), [14,23] => AMEdata(7952.9033,3.0759,true,"2206.7049","134.5638","12424.5003","119.9691"), +"P37" => AMEdata(8267.5561,1.0256,true,"6816.2857","40.1489","7900.4135","37.9474"), [15,22] => AMEdata(8267.5561,1.0256,true,"6816.2857","40.1489","7900.4135","37.9474"), +"S37" => AMEdata(8459.9363,0.0054,true,"4303.6031","0.0630","4865.1258","0.1965"), [16,21] => AMEdata(8459.9363,0.0054,true,"4303.6031","0.0630","4865.1258","0.1965"), 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AMEdata(8555.0584,0.0333,true,"10234.0385","4.3091","-9541.1670","84.7936"), [32,33] => AMEdata(8555.0584,0.0333,true,"10234.0385","4.3091","-9541.1670","84.7936"), +"As65" => AMEdata(8396.2351,1.3041,true,"15476#","220#","-13917#","312#"), [33,32] => AMEdata(8396.2351,1.3041,true,"15476#","220#","-13917#","312#"), +"Se65" => AMEdata(8170,5,false,"14231#","583#","-16529#","583#"), [34,31] => AMEdata(8170,5,false,"14231#","583#","-16529#","583#"), +"Br65" => AMEdata(7904,8,false,"*","","*",""), [35,30] => AMEdata(7904,8,false,"*","","*",""), +"V66" => AMEdata(7894,8,false,"2261#","707#","18840#","583#"), [23,43] => AMEdata(7894,8,false,"2261#","707#","18840#","583#"), +"Cr66" => AMEdata(8168,5,false,"4901#","361#","11610#","300#"), [24,42] => AMEdata(8168,5,false,"4901#","361#","11610#","300#"), +"Mn66" => AMEdata(8331.7986,0.1694,true,"3854.3662","11.7826","13317.4543","11.9056"), [25,41] => AMEdata(8331.7986,0.1694,true,"3854.3662","11.7826","13317.4543","11.9056"), +"Fe66" => AMEdata(8521.7245,0.0621,true,"6921.2629","6.5521","6340.6944","14.5611"), [26,40] => AMEdata(8521.7245,0.0621,true,"6921.2629","6.5521","6340.6944","14.5611"), +"Co66" => AMEdata(8605.9419,0.2117,true,"5294.6538","14.1268","9597.7522","14.0421"), [27,39] => AMEdata(8605.9419,0.2117,true,"5294.6538","14.1268","9597.7522","14.0421"), +"Ni66" => AMEdata(8739.5086,0.0212,true,"8951.8149","1.4784","251.9958","1.5405"), [28,38] => AMEdata(8739.5086,0.0212,true,"8951.8149","1.4784","251.9958","1.5405"), +"Cu66" => AMEdata(8731.4730,0.0098,true,"7065.9299","0.0936","2640.9396","0.9255"), [29,37] => AMEdata(8731.4730,0.0098,true,"7065.9299","0.0936","2640.9396","0.9255"), +"Zn66" => AMEdata(8759.6335,0.0113,true,"11058.5222","0.9172","-5175.5000","0.8000"), [30,36] => AMEdata(8759.6335,0.0113,true,"11058.5222","0.9172","-5175.5000","0.8000"), +"Ga66" => AMEdata(8669.3631,0.0166,true,"9137.5602","1.3088","-2116.6879","2.6376"), [31,35] => AMEdata(8669.3631,0.0166,true,"9137.5602","1.3088","-2116.6879","2.6376"), +"Ge66" => AMEdata(8625.4383,0.0364,true,"13200.1354","3.2325","-9581.9570","6.1685"), [32,34] => AMEdata(8625.4383,0.0364,true,"13200.1354","3.2325","-9581.9570","6.1685"), +"As66" => AMEdata(8468.4034,0.0861,true,"13159.3454","84.9562","-10365#","200#"), [33,33] => AMEdata(8468.4034,0.0861,true,"13159.3454","84.9562","-10365#","200#"), +"Se66" => AMEdata(8300,3,false,"16712#","361#","-18091#","447#"), [34,32] => AMEdata(8300,3,false,"16712#","361#","-18091#","447#"), +"Br66" => AMEdata(8014,6,false,"15151#","640#","*",""), [35,31] => AMEdata(8014,6,false,"15151#","640#","*",""), +"V67" => AMEdata(7829,9,false,"3515#","781#","17526#","721#"), [23,44] => AMEdata(7829,9,false,"3515#","781#","17526#","721#"), +"Cr67" => AMEdata(8079,6,false,"2201#","500#","14311#","447#"), [24,43] => AMEdata(8079,6,false,"2201#","500#","14311#","447#"), +"Mn67" => AMEdata(8281,3,false,"4901#","201#","12128#","200#"), [25,42] => AMEdata(8281,3,false,"4901#","201#","12128#","200#"), +"Fe67" => AMEdata(8449.9359,0.0570,true,"3711.8871","5.6021","9613.3678","7.4900"), [26,41] => AMEdata(8449.9359,0.0570,true,"3711.8871","5.6021","9613.3678","7.4900"), +"Co67" => AMEdata(8581.7422,0.0962,true,"6984.5604","15.3864","8420.9047","7.0607"), [27,40] => AMEdata(8581.7422,0.0962,true,"6984.5604","15.3864","8420.9047","7.0607"), +"Ni67" => AMEdata(8695.7505,0.0431,true,"5807.7129","3.2079","3576.8654","3.0223"), [28,39] => AMEdata(8695.7505,0.0431,true,"5807.7129","3.2079","3576.8654","3.0223"), +"Cu67" => AMEdata(8737.4597,0.0133,true,"9132.5825","1.0720","560.8226","0.8296"), [29,38] => AMEdata(8737.4597,0.0133,true,"9132.5825","1.0720","560.8226","0.8296"), +"Zn67" => AMEdata(8734.1534,0.0113,true,"7052.4655","0.2337","-1001.2201","1.1196"), [30,37] => AMEdata(8734.1534,0.0113,true,"7052.4655","0.2337","-1001.2201","1.1196"), +"Ga67" => AMEdata(8707.5330,0.0176,true,"11226.7454","1.3859","-4205.4380","4.4066"), [31,36] => AMEdata(8707.5330,0.0176,true,"11226.7454","1.3859","-4205.4380","4.4066"), +"Ge67" => AMEdata(8633.0884,0.0645,true,"9137.9954","4.9416","-6086.4858","4.3418"), [32,35] => AMEdata(8633.0884,0.0645,true,"9137.9954","4.9416","-6086.4858","4.3418"), +"As67" => AMEdata(8530.5685,0.0066,true,"12633.4666","5.6993","-10006.9381","67.0690"), [33,34] => AMEdata(8530.5685,0.0066,true,"12633.4666","5.6993","-10006.9381","67.0690"), +"Se67" => AMEdata(8369.5344,1.0010,true,"12991#","211#","-14051#","307#"), [34,33] => AMEdata(8369.5344,1.0010,true,"12991#","211#","-14051#","307#"), +"Br67" => AMEdata(8148,4,false,"17031#","500#","-16978#","520#"), [35,32] => AMEdata(8148,4,false,"17031#","500#","-16978#","520#"), +"Kr67" => AMEdata(7883,6,false,"*","","*",""), [36,31] => AMEdata(7883,6,false,"*","","*",""), +"Cr68" => AMEdata(8026,7,false,"4492#","640#","13230#","583#"), [24,44] => AMEdata(8026,7,false,"4492#","640#","13230#","583#"), +"Mn68" => AMEdata(8209,4,false,"3411#","361#","14977#","356#"), [25,43] => AMEdata(8209,4,false,"3411#","361#","14977#","356#"), +"Fe68" => AMEdata(8418,3,false,"6260#","193#","7746#","193#"), [26,42] => AMEdata(8418,3,false,"6260#","193#","7746#","193#"), +"Co68" => AMEdata(8520.1301,0.0567,true,"4392.1252","7.5103","11821.2318","4.8760"), [27,41] => AMEdata(8520.1301,0.0567,true,"4392.1252","7.5103","11821.2318","4.8760"), +"Ni68" => AMEdata(8682.4667,0.0438,true,"7792.4523","4.1501","2103.2205","3.3753"), [28,40] => AMEdata(8682.4667,0.0438,true,"7792.4523","4.1501","2103.2205","3.3753"), +"Cu68" => AMEdata(8701.8913,0.0233,true,"6318.8075","1.8176","4440.1115","1.7645"), [29,39] => AMEdata(8701.8913,0.0233,true,"6318.8075","1.8176","4440.1115","1.7645"), +"Zn68" => AMEdata(8755.6820,0.0115,true,"10198.0963","0.1927","-2921.1000","1.2000"), [30,38] => AMEdata(8755.6820,0.0115,true,"10198.0963","0.1927","-2921.1000","1.2000"), +"Ga68" => AMEdata(8701.2195,0.0210,true,"8278.2165","1.6524","-107.2555","2.3594"), [31,37] => AMEdata(8701.2195,0.0210,true,"8278.2165","1.6524","-107.2555","2.3594"), +"Ge68" => AMEdata(8688.1371,0.0276,true,"12376.3989","4.7092","-8084.2715","2.6320"), [32,36] => AMEdata(8688.1371,0.0276,true,"12376.3989","4.7092","-8084.2715","2.6320"), +"As68" => AMEdata(8557.7457,0.0271,true,"10378.6133","1.8981","-4705.0786","1.9112"), [33,35] => AMEdata(8557.7457,0.0271,true,"10378.6133","1.8981","-4705.0786","1.9112"), +"Se68" => AMEdata(8477.0482,0.0073,true,"15680.4728","67.0694","-15398#","259#"), [34,34] => AMEdata(8477.0482,0.0073,true,"15680.4728","67.0694","-15398#","259#"), +"Br68" => AMEdata(8239,4,false,"14333#","396#","-13165#","563#"), [35,33] => AMEdata(8239,4,false,"14333#","396#","-13165#","563#"), +"Kr68" => AMEdata(8034,7,false,"18146#","656#","*",""), [36,32] => AMEdata(8034,7,false,"18146#","656#","*",""), +"Cr69" => AMEdata(7939,7,false,"2011#","707#","15730#","640#"), [24,45] => AMEdata(7939,7,false,"2011#","707#","15730#","640#"), +"Mn69" => AMEdata(8155,6,false,"4511#","500#","13839#","447#"), [25,44] => AMEdata(8155,6,false,"4511#","500#","13839#","447#"), +"Fe69" => AMEdata(8345,3,false,"3374#","278#","11186#","218#"), [26,43] => AMEdata(8345,3,false,"3374#","278#","11186#","218#"), +"Co69" => AMEdata(8495.4062,1.2420,true,"6814.1750","85.7843","9593.2084","85.7784"), [27,42] => AMEdata(8495.4062,1.2420,true,"6814.1750","85.7843","9593.2084","85.7784"), +"Ni69" => AMEdata(8623.0998,0.0540,true,"4586.1516","4.7716","5757.5650","3.9793"), [28,41] => AMEdata(8623.0998,0.0540,true,"4586.1516","4.7716","5757.5650","3.9793"), +"Cu69" => AMEdata(8695.2044,0.0203,true,"8240.4961","2.1118","2681.6854","1.6075"), [29,40] => AMEdata(8695.2044,0.0203,true,"8240.4961","2.1118","2681.6854","1.6075"), +"Zn69" => AMEdata(8722.7311,0.0115,true,"6482.0700","0.1600","909.9134","1.4234"), [30,39] => AMEdata(8722.7311,0.0115,true,"6482.0700","0.1600","909.9134","1.4234"), +"Ga69" => AMEdata(8724.5798,0.0174,true,"10313.0833","1.8549","-2227.1455","0.5500"), [31,38] => AMEdata(8724.5798,0.0174,true,"10313.0833","1.8549","-2227.1455","0.5500"), +"Ge69" => AMEdata(8680.9640,0.0191,true,"8193.1934","2.2928","-3988.4927","31.9822"), [32,37] => AMEdata(8680.9640,0.0191,true,"8193.1934","2.2928","-3988.4927","31.9822"), +"As69" => AMEdata(8611.8214,0.4638,true,"12288.9721","32.0526","-6677.4672","32.0215"), [33,36] => AMEdata(8611.8214,0.4638,true,"12288.9721","32.0526","-6677.4672","32.0215"), +"Se69" => AMEdata(8503.7082,0.0216,true,"10316.5835","1.5704","-10175.2364","42.0293"), [34,35] => AMEdata(8503.7082,0.0216,true,"10316.5835","1.5704","-10175.2364","42.0293"), +"Br69" => AMEdata(8344.9026,0.6087,true,"15539#","262#","-14119#","303#"), [35,34] => AMEdata(8344.9026,0.6087,true,"15539#","262#","-14119#","303#"), +"Kr69" => AMEdata(8129,4,false,"14585#","583#","*",""), [36,33] => AMEdata(8129,4,false,"14585#","583#","*",""), +"Cr70" => AMEdata(7884,9,false,"4082#","781#","14810#","781#"), [24,46] => AMEdata(7884,9,false,"4082#","781#","14810#","781#"), +"Mn70" => AMEdata(8084,7,false,"3161#","640#","16440#","583#"), [25,45] => AMEdata(8084,7,false,"3161#","640#","16440#","583#"), +"Fe70" => AMEdata(8308,4,false,"5762#","361#","9635#","300#"), [26,44] => AMEdata(8308,4,false,"5762#","361#","9635#","300#"), +"Co70" => AMEdata(8434.1980,0.1570,true,"4210.8339","86.3995","12688.9049","11.1987"), [27,43] => AMEdata(8434.1980,0.1570,true,"4210.8339","86.3995","12688.9049","11.1987"), +"Ni70" => AMEdata(8604.2917,0.0306,true,"7306.5305","4.2986","3762.5123","2.4011"), [28,42] => AMEdata(8604.2917,0.0306,true,"7306.5305","4.2986","3762.5123","2.4011"), +"Cu70" => AMEdata(8646.8655,0.0155,true,"5311.4777","1.7670","6588.3675","2.2018"), [29,41] => AMEdata(8646.8655,0.0155,true,"5311.4777","1.7670","6588.3675","2.2018"), +"Zn70" => AMEdata(8729.8086,0.0274,true,"9218.1598","2.0490","-654.5979","1.5737"), [30,40] => AMEdata(8729.8086,0.0274,true,"9218.1598","2.0490","-654.5979","1.5737"), +"Ga70" => AMEdata(8709.2808,0.0172,true,"7653.6486","0.1696","1651.8861","1.4520"), [31,39] => AMEdata(8709.2808,0.0172,true,"7653.6486","0.1696","1651.8861","1.4520"), +"Ge70" => AMEdata(8721.7028,0.0117,true,"11532.6802","1.5500","-6228.0630","1.6200"), [32,38] => AMEdata(8721.7028,0.0117,true,"11532.6802","1.5500","-6228.0630","1.6200"), +"As70" => AMEdata(8621.5541,0.0200,true,"9293.1099","32.0299","-2404.0737","2.1118"), [33,37] => AMEdata(8621.5541,0.0200,true,"9293.1099","32.0299","-2404.0737","2.1118"), +"Se70" => AMEdata(8576.0338,0.0226,true,"13566.5034","2.1744","-10504.2727","14.9878"), [34,36] => AMEdata(8576.0338,0.0226,true,"13566.5034","2.1744","-10504.2727","14.9878"), +"Br70" => AMEdata(8414.7964,0.2129,true,"13237.4672","44.5687","-10325#","201#"), [35,35] => AMEdata(8414.7964,0.2129,true,"13237.4672","44.5687","-10325#","201#"), +"Kr70" => AMEdata(8256,3,false,"17031#","361#","*",""), [36,34] => AMEdata(8256,3,false,"17031#","361#","*",""), +"Mn71" => AMEdata(8030,7,false,"4241#","707#","15310#","640#"), [25,46] => AMEdata(8030,7,false,"4241#","707#","15310#","640#"), +"Fe71" => AMEdata(8235,6,false,"3111#","500#","12440#","613#"), [26,45] => AMEdata(8235,6,false,"3111#","500#","12440#","613#"), +"Co71" => AMEdata(8398.7344,6.5497,true,"5916.2850","465.1598","11036.3053","465.0353"), [27,44] => AMEdata(8398.7344,6.5497,true,"5916.2850","465.1598","11036.3053","465.0353"), +"Ni71" => AMEdata(8543.1564,0.0315,true,"4263.6853","3.0964","7304.8989","2.6879"), [28,43] => AMEdata(8543.1564,0.0315,true,"4263.6853","3.0964","7304.8989","2.6879"), +"Cu71" => AMEdata(8635.0233,0.0210,true,"7806.0719","1.8415","4617.6517","3.0437"), [29,42] => AMEdata(8635.0233,0.0210,true,"7806.0719","1.8415","4617.6517","3.0437"), +"Zn71" => AMEdata(8689.0417,0.0374,true,"5835.3561","3.1944","2810.3405","2.7748"), [30,41] => AMEdata(8689.0417,0.0374,true,"5835.3561","3.1944","2810.3405","2.7748"), +"Ga71" => AMEdata(8717.6050,0.0114,true,"9300.2946","1.4471","-232.4698","0.0934"), [31,40] => AMEdata(8717.6050,0.0114,true,"9300.2946","1.4471","-232.4698","0.0934"), +"Ge71" => AMEdata(8703.3118,0.0115,true,"7415.9386","0.1060","-2013.4000","4.0825"), [32,39] => AMEdata(8703.3118,0.0115,true,"7415.9386","0.1060","-2013.4000","4.0825"), +"As71" => AMEdata(8663.9350,0.0586,true,"11630.6016","4.3912","-4746.7420","5.0140"), [33,38] => AMEdata(8663.9350,0.0586,true,"11630.6016","4.3912","-4746.7420","5.0140"), +"Se71" => AMEdata(8586.0606,0.0394,true,"9287.9332","3.2120","-6644.0883","6.0820"), [34,37] => AMEdata(8586.0606,0.0394,true,"9287.9332","3.2120","-6644.0883","6.0820"), +"Br71" => AMEdata(8481.4629,0.0761,true,"13148.1176","15.8527","-10175.2155","128.8452"), [35,36] => AMEdata(8481.4629,0.0761,true,"13148.1176","15.8527","-10175.2155","128.8452"), +"Kr71" => AMEdata(8327.1310,1.8136,true,"13298#","238#","-14037#","420#"), [36,35] => AMEdata(8327.1310,1.8136,true,"13298#","238#","-14037#","420#"), +"Rb71" => AMEdata(8118,6,false,"*","","*",""), [37,34] => AMEdata(8118,6,false,"*","","*",""), +"Mn72" => AMEdata(7955,8,false,"2621#","781#","18080#","781#"), [25,47] => AMEdata(7955,8,false,"2621#","781#","18080#","781#"), +"Fe72" => AMEdata(8195,7,false,"5391#","640#","11050#","583#"), [26,46] => AMEdata(8195,7,false,"5391#","640#","11050#","583#"), +"Co72" => AMEdata(8338,4,false,"4002#","553#","13926#","300#"), [27,45] => AMEdata(8338,4,false,"4002#","553#","13926#","300#"), +"Ni72" => AMEdata(8520.2118,0.0311,true,"6891.1508","3.1616","5556.9381","2.6374"), [28,44] => AMEdata(8520.2118,0.0311,true,"6891.1508","3.1616","5556.9381","2.6374"), +"Cu72" => AMEdata(8586.5256,0.0194,true,"5143.1899","2.0429","8362.4883","2.5578"), [29,43] => AMEdata(8586.5256,0.0194,true,"5143.1899","2.0429","8362.4883","2.5578"), +"Zn72" => AMEdata(8691.8053,0.0298,true,"8888.0266","3.4107","442.7892","2.2934"), [30,42] => AMEdata(8691.8053,0.0298,true,"8888.0266","3.4107","442.7892","2.2934"), +"Ga72" => AMEdata(8687.0893,0.0114,true,"6520.4752","0.1888","3997.6263","0.8217"), [31,41] => AMEdata(8687.0893,0.0114,true,"6520.4752","0.1888","3997.6263","0.8217"), +"Ge72" => AMEdata(8731.7459,0.0011,true,"10750.5714","0.8184","-4356.1019","4.0825"), [32,40] => AMEdata(8731.7459,0.0011,true,"10750.5714","0.8184","-4356.1019","4.0825"), +"As72" => AMEdata(8660.3786,0.0567,true,"8407.8695","5.8312","-361.6194","4.5276"), [33,39] => AMEdata(8660.3786,0.0567,true,"8407.8695","5.8312","-361.6194","4.5276"), +"Se72" => AMEdata(8644.4902,0.0272,true,"12792.9921","3.4111","-8806.4384","2.2083"), [34,38] => AMEdata(8644.4902,0.0272,true,"12792.9921","3.4111","-8806.4384","2.2083"), +"Br72" => AMEdata(8511.3126,0.0142,true,"10630.6420","5.4983","-5121.1683","8.0761"), [35,37] => AMEdata(8511.3126,0.0142,true,"10630.6420","5.4983","-5121.1683","8.0761"), +"Kr72" => AMEdata(8429.3193,0.1113,true,"15684.6892","129.0175","-15611#","500#"), [36,36] => AMEdata(8429.3193,0.1113,true,"15684.6892","129.0175","-15611#","500#"), +"Rb72" => AMEdata(8202,7,false,"14111#","640#","*",""), [37,35] => AMEdata(8202,7,false,"14111#","640#","*",""), +"Mn73" => AMEdata(7895,8,false,"3602#","848#","17289#","781#"), [25,48] => AMEdata(7895,8,false,"3602#","848#","17289#","781#"), +"Fe73" => AMEdata(8121,7,false,"2811#","707#","13980#","583#"), [26,47] => AMEdata(8121,7,false,"2811#","707#","13980#","583#"), +"Co73" => AMEdata(8302,4,false,"5741#","424#","12139#","300#"), [27,46] => AMEdata(8302,4,false,"5741#","424#","12139#","300#"), +"Ni73" => AMEdata(8457.6529,0.0332,true,"3953.4090","3.2960","8879.2856","3.1038"), [28,45] => AMEdata(8457.6529,0.0332,true,"3953.4090","3.2960","8879.2856","3.1038"), +"Cu73" => AMEdata(8568.5699,0.0266,true,"7275.7566","2.3923","6605.9659","2.6910"), [29,44] => AMEdata(8568.5699,0.0266,true,"7275.7566","2.3923","6605.9659","2.6910"), +"Zn73" => AMEdata(8648.3455,0.0255,true,"5519.2341","2.8391","4105.9329","2.5064"), [30,43] => AMEdata(8648.3455,0.0255,true,"5519.2341","2.8391","4105.9329","2.5064"), +"Ga73" => AMEdata(8693.8740,0.0230,true,"9182.3777","1.8657","1598.1889","1.6777"), [31,42] => AMEdata(8693.8740,0.0230,true,"9182.3777","1.8657","1598.1889","1.6777"), +"Ge73" => AMEdata(8705.0500,0.0008,true,"6782.9403","0.0500","-344.7759","3.8528"), [32,41] => AMEdata(8705.0500,0.0008,true,"6782.9403","0.0500","-344.7759","3.8528"), +"As73" => AMEdata(8689.6099,0.0528,true,"10794.2664","5.6132","-2725.3604","7.3993"), [33,40] => AMEdata(8689.6099,0.0528,true,"10794.2664","5.6132","-2725.3604","7.3993"), +"Se73" => AMEdata(8641.5591,0.1017,true,"8430.5254","7.6771","-4581.6095","10.0278"), [34,39] => AMEdata(8641.5591,0.1017,true,"8430.5254","7.6771","-4581.6095","10.0278"), +"Br73" => AMEdata(8568.0803,0.0923,true,"12655.3542","6.8187","-7094.0287","9.4187"), [35,38] => AMEdata(8568.0803,0.0923,true,"12655.3542","6.8187","-7094.0287","9.4187"), +"Kr73" => AMEdata(8460.1847,0.0901,true,"10682.4939","10.3654","-10540.1468","41.3212"), [36,37] => AMEdata(8460.1847,0.0901,true,"10682.4939","10.3654","-10540.1468","41.3212"), +"Rb73" => AMEdata(8305.0821,0.5588,true,"15753#","502#","-14061#","403#"), [37,36] => AMEdata(8305.0821,0.5588,true,"15753#","502#","-14061#","403#"), +"Sr73" => AMEdata(8102,5,false,"*","","*",""), [38,35] => AMEdata(8102,5,false,"*","","*",""), +"Fe74" => AMEdata(8076,7,false,"4741#","707#","12881#","640#"), [26,48] => AMEdata(8076,7,false,"4741#","707#","12881#","640#"), +"Co74" => AMEdata(8239,5,false,"3642#","500#","15160#","447#"), [27,47] => AMEdata(8239,5,false,"3642#","500#","15160#","447#"), +"Ni74" => AMEdata(8433,3,false,"6664#","200#","7306#","200#"), [28,46] => AMEdata(8433,3,false,"6664#","200#","7306#","200#"), +"Cu74" => AMEdata(8521.5633,0.0831,true,"5090.0858","6.4473","9750.5077","6.6424"), [29,45] => AMEdata(8521.5633,0.0831,true,"5090.0858","6.4473","9750.5077","6.6424"), +"Zn74" => AMEdata(8642.7547,0.0340,true,"8234.6277","3.1299","2292.9057","3.9102"), [30,44] => AMEdata(8642.7547,0.0340,true,"8234.6277","3.1299","2292.9057","3.9102"), +"Ga74" => AMEdata(8663.1676,0.0405,true,"6421.6005","3.4315","5372.8249","2.9941"), [31,43] => AMEdata(8663.1676,0.0405,true,"6421.6005","3.4315","5372.8249","2.9941"), +"Ge74" => AMEdata(8725.2011,0.0003,true,"10196.2366","0.0555","-2562.3871","1.6931"), [32,42] => AMEdata(8725.2011,0.0003,true,"10196.2366","0.0555","-2562.3871","1.6931"), +"As74" => AMEdata(8680.0020,0.0229,true,"7978.6253","4.2087","1353.1467","1.6931"), [33,41] => AMEdata(8680.0020,0.0229,true,"7978.6253","4.2087","1353.1467","1.6931"), +"Se74" => AMEdata(8687.7155,0.0003,true,"12057.1324","7.4237","-6925.0492","5.8354"), [34,40] => AMEdata(8687.7155,0.0003,true,"12057.1324","7.4237","-6925.0492","5.8354"), +"Br74" => AMEdata(8583.5615,0.0789,true,"9713.6928","8.9159","-2956.3173","6.1730"), [35,39] => AMEdata(8583.5615,0.0789,true,"9713.6928","8.9159","-2956.3173","6.1730"), +"Kr74" => AMEdata(8533.0390,0.0272,true,"13851.4042","6.8790","-10415.8280","3.4240"), [36,38] => AMEdata(8533.0390,0.0272,true,"13851.4042","6.8790","-10415.8280","3.4240"), +"Rb74" => AMEdata(8381.7123,0.0409,true,"13975.7229","40.9064","-11089#","100#"), [37,37] => AMEdata(8381.7123,0.0409,true,"13975.7229","40.9064","-11089#","100#"), +"Sr74" => AMEdata(8221,1,false,"16948#","413#","*",""), [38,36] => AMEdata(8221,1,false,"16948#","413#","*",""), +"Fe75" => AMEdata(7996,8,false,"2112#","781#","15861#","721#"), [26,49] => AMEdata(7996,8,false,"2112#","781#","15861#","721#"), +"Co75" => AMEdata(8197,5,false,"5091#","565#","13680#","447#"), [27,48] => AMEdata(8197,5,false,"5091#","565#","13680#","447#"), +"Ni75" => AMEdata(8369,3,false,"3611#","283#","10230#","200#"), [28,47] => AMEdata(8369,3,false,"3611#","283#","10230#","200#"), +"Cu75" => AMEdata(8495.0801,0.0096,true,"6535.3248","6.1896","8088.6967","2.0837"), [29,46] => AMEdata(8495.0801,0.0096,true,"6535.3248","6.1896","8088.6967","2.0837"), +"Zn75" => AMEdata(8592.4981,0.0261,true,"4873.5139","3.1862","5901.7231","2.0679"), [30,45] => AMEdata(8592.4981,0.0261,true,"4873.5139","3.1862","5901.7231","2.0679"), +"Ga75" => AMEdata(8660.7565,0.0089,true,"8482.3312","3.0682","3396.3337","0.6727"), [31,44] => AMEdata(8660.7565,0.0089,true,"8482.3312","3.0682","3396.3337","0.6727"), +"Ge75" => AMEdata(8695.6096,0.0007,true,"6505.8400","0.0500","1177.2301","0.8851"), [32,43] => AMEdata(8695.6096,0.0007,true,"6505.8400","0.0500","1177.2301","0.8851"), +"As75" => AMEdata(8700.8748,0.0118,true,"10245.4572","1.9099","-864.7139","0.8816"), [33,42] => AMEdata(8700.8748,0.0118,true,"10245.4572","1.9099","-864.7139","0.8816"), +"Se75" => AMEdata(8678.9139,0.0010,true,"8027.5966","0.0715","-3062.4694","4.2855"), [34,41] => AMEdata(8678.9139,0.0010,true,"8027.5966","0.0715","-3062.4694","4.2855"), +"Br75" => AMEdata(8627.6497,0.0571,true,"11890.1764","7.2396","-4783.3880","9.1671"), [35,40] => AMEdata(8627.6497,0.0571,true,"11890.1764","7.2396","-4783.3880","9.1671"), +"Kr75" => AMEdata(8553.4399,0.1081,true,"10063.1057","8.3504","-7104.9299","8.1895"), [36,39] => AMEdata(8553.4399,0.1081,true,"10063.1057","8.3504","-7104.9299","8.1895"), +"Rb75" => AMEdata(8448.2762,0.0157,true,"13374.0038","3.2490","-10600.0000","220.0000"), [37,38] => AMEdata(8448.2762,0.0157,true,"13374.0038","3.2490","-10600.0000","220.0000"), +"Sr75" => AMEdata(8296.5116,2.9334,true,"13863#","242#","-14799#","372#"), [38,37] => AMEdata(8296.5116,2.9334,true,"13863#","242#","-14799#","372#"), +"Y75" => AMEdata(8089,4,false,"*","","*",""), [39,36] => AMEdata(8089,4,false,"*","","*",""), +"Fe76" => AMEdata(7943,8,false,"3962#","848#","15070#","781#"), [26,50] => AMEdata(7943,8,false,"3962#","848#","15070#","781#"), +"Co76" => AMEdata(8131,7,false,"3171#","640#","16530#","583#"), [27,49] => AMEdata(8131,7,false,"3171#","640#","16530#","583#"), +"Ni76" => AMEdata(8338,4,false,"6021#","361#","8791#","300#"), [28,48] => AMEdata(8338,4,false,"6021#","361#","8791#","300#"), +"Cu76" => AMEdata(8443.6018,0.0120,true,"4582.7262","1.1613","11321.3964","1.7183"), [29,47] => AMEdata(8443.6018,0.0120,true,"4582.7262","1.1613","11321.3964","1.7183"), +"Zn76" => AMEdata(8582.2735,0.0192,true,"7815.4258","2.4384","3993.6241","2.4384"), [30,46] => AMEdata(8582.2735,0.0192,true,"7815.4258","2.4384","3993.6241","2.4384"), +"Ga76" => AMEdata(8624.5272,0.0257,true,"5907.3269","2.0679","6916.2501","1.9562"), [31,45] => AMEdata(8624.5272,0.0257,true,"5907.3269","2.0679","6916.2501","1.9562"), +"Ge76" => AMEdata(8705.2364,0.0003,true,"9427.2434","0.0543","-921.5145","0.8864"), [32,44] => AMEdata(8705.2364,0.0003,true,"9427.2434","0.0543","-921.5145","0.8864"), +"As76" => AMEdata(8682.8172,0.0117,true,"7328.4988","0.0671","2960.5756","0.8864"), [33,43] => AMEdata(8682.8172,0.0117,true,"7328.4988","0.0671","2960.5756","0.8864"), +"Se76" => AMEdata(8711.4781,0.0003,true,"11153.7883","0.0746","-4962.8810","9.3218"), [34,42] => AMEdata(8711.4781,0.0003,true,"11153.7883","0.0746","-4962.8810","9.3218"), +"Br76" => AMEdata(8635.8830,0.1227,true,"9253.3767","10.2595","-1275.3724","10.1490"), [35,41] => AMEdata(8635.8830,0.1227,true,"9253.3767","10.2595","-1275.3724","10.1490"), +"Kr76" => AMEdata(8608.8077,0.0528,true,"12761.3923","9.0433","-8534.6172","4.1214"), [36,40] => AMEdata(8608.8077,0.0528,true,"12761.3923","9.0433","-8534.6172","4.1214"), +"Rb76" => AMEdata(8486.2161,0.0123,true,"11331.7049","1.5074","-6231.4432","34.4780"), [37,39] => AMEdata(8486.2161,0.0123,true,"11331.7049","1.5074","-6231.4432","34.4780"), +"Sr76" => AMEdata(8393.9294,0.4535,true,"15700.2618","222.6864","-15998#","302#"), [38,38] => AMEdata(8393.9294,0.4535,true,"15700.2618","222.6864","-15998#","302#"), +"Y76" => AMEdata(8173,4,false,"14501#","424#","*",""), [39,37] => AMEdata(8173,4,false,"14501#","424#","*",""), +"Co77" => AMEdata(8082,8,false,"4321#","781#","15440#","721#"), [27,50] => AMEdata(8082,8,false,"4321#","781#","15440#","721#"), +"Ni77" => AMEdata(8272,5,false,"3231#","500#","11513#","400#"), [28,49] => AMEdata(8272,5,false,"3231#","500#","11513#","400#"), +"Cu77" => AMEdata(8411.2501,0.0157,true,"5952.5186","1.5165","9926.3750","2.3148"), [29,48] => AMEdata(8411.2501,0.0157,true,"5952.5186","1.5165","9926.3750","2.3148"), +"Zn77" => AMEdata(8530.0037,0.0256,true,"4557.4972","2.4511","7203.1495","3.1237"), [30,47] => AMEdata(8530.0037,0.0256,true,"4557.4972","2.4511","7203.1495","3.1237"), +"Ga77" => AMEdata(8613.3907,0.0315,true,"7767.0225","3.1132","5220.5176","2.4225"), [31,46] => AMEdata(8613.3907,0.0315,true,"7767.0225","3.1132","5220.5176","2.4225"), +"Ge77" => AMEdata(8671.0293,0.0007,true,"6071.2900","0.0500","2703.4642","1.6926"), [32,45] => AMEdata(8671.0293,0.0007,true,"6071.2900","0.0500","2703.4642","1.6926"), +"As77" => AMEdata(8695.9789,0.0220,true,"9696.2686","1.9093","683.1627","1.6920"), [33,44] => AMEdata(8695.9789,0.0220,true,"9696.2686","1.9093","683.1627","1.6920"), +"Se77" => AMEdata(8694.6908,0.0008,true,"7418.8557","0.0603","-1364.6792","2.8099"), [34,43] => AMEdata(8694.6908,0.0008,true,"7418.8557","0.0603","-1364.6792","2.8099"), +"Br77" => AMEdata(8666.8073,0.0365,true,"11017.0575","9.7363","-3065.3663","3.4244"), [35,42] => AMEdata(8666.8073,0.0365,true,"11017.0575","9.7363","-3065.3663","3.4244"), +"Kr77" => AMEdata(8616.8370,0.0254,true,"9227.0636","4.4646","-5338.9516","2.3510"), [36,41] => AMEdata(8616.8370,0.0254,true,"9227.0636","4.4646","-5338.9516","2.3510"), +"Rb77" => AMEdata(8537.3396,0.0169,true,"12422.7292","1.6063","-7027.0566","8.0244"), [37,40] => 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=> AMEdata(8572.9159,0.0031,true,"5398.2409","0.0681","2824.6411","24.0018"), [42,59] => AMEdata(8572.9159,0.0031,true,"5398.2409","0.0681","2824.6411","24.0018"), +"Tc101" => AMEdata(8593.1366,0.2377,true,"8394.9596","24.0405","1613.5200","24.0000"), [43,58] => AMEdata(8593.1366,0.2377,true,"8394.9596","24.0405","1613.5200","24.0000"), +"Ru101" => AMEdata(8601.3660,0.0041,true,"6802.0395","0.2348","-545.6846","5.8518"), [44,57] => AMEdata(8601.3660,0.0041,true,"6802.0395","0.2348","-545.6846","5.8518"), +"Rh101" => AMEdata(8588.2172,0.0578,true,"9892.6161","19.0424","-1980.2833","3.9027"), [45,56] => AMEdata(8588.2172,0.0578,true,"9892.6161","19.0424","-1980.2833","3.9027"), +"Pd101" => AMEdata(8560.8644,0.0454,true,"8290.7904","18.2233","-4097.7606","6.6679"), [46,55] => AMEdata(8560.8644,0.0454,true,"8290.7904","18.2233","-4097.7606","6.6679"), +"Ag101" => AMEdata(8512.5465,0.0479,true,"11267.7328","6.9575","-5497.9186","5.0625"), [47,54] => AMEdata(8512.5465,0.0479,true,"11267.7328","6.9575","-5497.9186","5.0625"), +"Cd101" => AMEdata(8450.3657,0.0148,true,"9713.1882","2.2433","-7291.5642","11.7569"), [48,53] => AMEdata(8450.3657,0.0148,true,"9713.1882","2.2433","-7291.5642","11.7569"), +"In101" => AMEdata(8370.4260,0.1155,true,"12438.0733","11.8744","-8239.2770","300.2313"), [49,52] => AMEdata(8370.4260,0.1155,true,"12438.0733","11.8744","-8239.2770","300.2313"), +"Sn101" => AMEdata(8281.1030,2.9703,true,"11228.7963","384.1976","*",""), [50,51] => AMEdata(8281.1030,2.9703,true,"11228.7963","384.1976","*",""), +"Rb102" => AMEdata(8152.7443,0.8128,true,"2756.2127","85.3982","14906.9991","106.6347"), [37,65] => AMEdata(8152.7443,0.8128,true,"2756.2127","85.3982","14906.9991","106.6347"), +"Sr102" => AMEdata(8291.2213,0.6575,true,"4905.7149","67.6016","9013.3301","67.1916"), [38,64] => AMEdata(8291.2213,0.6575,true,"4905.7149","67.6016","9013.3301","67.1916"), +"Y102" => AMEdata(8371.9172,0.0400,true,"4189.1728","8.1724","10408.7856","9.6618"), [39,63] => AMEdata(8371.9172,0.0400,true,"4189.1728","8.1724","10408.7856","9.6618"), +"Zr102" => AMEdata(8466.2940,0.0859,true,"6491.7581","12.0870","4716.8380","9.0530"), [40,62] => AMEdata(8466.2940,0.0859,true,"6491.7581","12.0870","4716.8380","9.0530"), +"Nb102" => AMEdata(8504.8675,0.0246,true,"5478.0950","4.5117","7262.6008","8.6750"), [41,61] => AMEdata(8504.8675,0.0246,true,"5478.0950","4.5117","7262.6008","8.6750"), +"Mo102" => AMEdata(8568.3994,0.0814,true,"8112.2321","8.3092","1012.0557","12.3682"), [42,60] => AMEdata(8568.3994,0.0814,true,"8112.2321","8.3092","1012.0557","12.3682"), +"Tc102" => AMEdata(8570.6514,0.0899,true,"6299.6467","25.6903","4533.5134","9.1646"), [43,59] => AMEdata(8570.6514,0.0899,true,"6299.6467","25.6903","4533.5134","9.1646"), +"Ru102" => AMEdata(8607.4275,0.0041,true,"9219.6402","0.0500","-2323.1187","6.3960"), [44,58] => AMEdata(8607.4275,0.0041,true,"9219.6402","0.0500","-2323.1187","6.3960"), +"Rh102" => AMEdata(8576.9818,0.0628,true,"7442.2061","8.6692","1119.6470","6.3962"), [45,57] => AMEdata(8576.9818,0.0628,true,"7442.2061","8.6692","1119.6470","6.3962"), +"Pd102" => AMEdata(8580.2887,0.0041,true,"10542.1364","4.6048","-5656.2615","8.1816"), [46,56] => AMEdata(8580.2887,0.0041,true,"10542.1364","4.6048","-5656.2615","8.1816"), +"Ag102" => AMEdata(8517.1650,0.0801,true,"8983.6355","9.4959","-2587.0000","8.0000"), [47,55] => AMEdata(8517.1650,0.0801,true,"8983.6355","9.4959","-2587.0000","8.0000"), +"Cd102" => AMEdata(8484.1322,0.0163,true,"11894.5540","2.2327","-8964.8059","4.8654"), [48,54] => AMEdata(8484.1322,0.0163,true,"11894.5540","2.2327","-8964.8059","4.8654"), +"In102" => AMEdata(8388.5719,0.0448,true,"10221.3123","12.5265","-5760.0000","100.0000"), [49,53] => AMEdata(8388.5719,0.0448,true,"10221.3123","12.5265","-5760.0000","100.0000"), +"Sn102" => 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AMEdata(8488.3320,0.0382,true,"6801.7207","4.6675","5925.6639","10.0270"), +"Mo103" => AMEdata(8538.2672,0.0895,true,"5464.7839","12.4100","3649.5889","13.4648"), [42,61] => AMEdata(8538.2672,0.0895,true,"5464.7839","12.4100","3649.5889","13.4648"), +"Tc103" => AMEdata(8566.1045,0.0952,true,"8102.3170","13.0480","2663.2474","9.8086"), [43,60] => AMEdata(8566.1045,0.0952,true,"8102.3170","13.0480","2663.2474","9.8086"), +"Ru103" => AMEdata(8584.3656,0.0043,true,"6232.0509","0.1478","764.5378","2.2598"), [44,59] => AMEdata(8584.3656,0.0043,true,"6232.0509","0.1478","764.5378","2.2598"), +"Rh103" => AMEdata(8584.1927,0.0223,true,"9319.7075","6.7850","-574.7252","2.3928"), [45,58] => AMEdata(8584.1927,0.0223,true,"9319.7075","6.7850","-574.7252","2.3928"), +"Pd103" => AMEdata(8571.0173,0.0085,true,"7625.3353","0.7717","-2654.2778","4.1916"), [46,57] => AMEdata(8571.0173,0.0085,true,"7625.3353","0.7717","-2654.2778","4.1916"), +"Ag103" => AMEdata(8537.6520,0.0398,true,"10627.3189","9.1412","-4151.0761","4.4806"), [47,56] => AMEdata(8537.6520,0.0398,true,"10627.3189","9.1412","-4151.0761","4.4806"), +"Cd103" => AMEdata(8489.7547,0.0176,true,"9063.2428","2.4578","-6019.2293","9.1242"), [48,55] => AMEdata(8489.7547,0.0176,true,"9063.2428","2.4578","-6019.2293","9.1242"), +"In103" => AMEdata(8423.7199,0.0872,true,"12008.8195","10.0776","-7540#","100#"), [49,54] => AMEdata(8423.7199,0.0872,true,"12008.8195","10.0776","-7540#","100#"), +"Sn103" => AMEdata(8343,1,false,"10229#","142#","-10422#","316#"), [50,53] => AMEdata(8343,1,false,"10229#","142#","-10422#","316#"), +"Sb103" => AMEdata(8234,3,false,"13642#","500#","*",""), [51,52] => AMEdata(8234,3,false,"13642#","500#","*",""), +"Rb104" => AMEdata(8057,5,false,"2361#","640#","16310#","583#"), [37,67] => AMEdata(8057,5,false,"2361#","640#","16310#","583#"), +"Sr104" => AMEdata(8206,3,false,"4551#","361#","10320#","361#"), [38,66] => 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AMEdata(8587.3998,0.0240,true,"8899.9139","2.4916","-1136.4195","3.3643"), +"Rh104" => AMEdata(8568.9501,0.0221,true,"6998.9566","0.0814","2435.7789","2.6595"), [45,59] => AMEdata(8568.9501,0.0221,true,"6998.9566","0.0814","2435.7789","2.6595"), +"Pd104" => AMEdata(8584.8485,0.0129,true,"10009.4607","1.5948","-4278.6529","4.0000"), [46,58] => AMEdata(8584.8485,0.0129,true,"10009.4607","1.5948","-4278.6529","4.0000"), +"Ag104" => AMEdata(8536.1850,0.0406,true,"8385.0857","5.8809","-1148.0787","4.5370"), [47,57] => AMEdata(8536.1850,0.0406,true,"8385.0857","5.8809","-1148.0787","4.5370"), +"Cd104" => AMEdata(8517.6232,0.0161,true,"11388.0830","2.4649","-7785.7166","6.0127"), [48,56] => AMEdata(8517.6232,0.0161,true,"11388.0830","2.4649","-7785.7166","6.0127"), +"In104" => AMEdata(8435.2380,0.0555,true,"9621.5957","10.6772","-4555.6174","8.1461"), [49,55] => AMEdata(8435.2380,0.0555,true,"9621.5957","10.6772","-4555.6174","8.1461"), +"Sn104" => AMEdata(8383.9114,0.0552,true,"12606#","101#","-12332#","102#"), [50,54] => AMEdata(8383.9114,0.0552,true,"12606#","101#","-12332#","102#"), +"Sb104" => AMEdata(8258,1,false,"10696#","317#","-9668#","333#"), [51,53] => AMEdata(8258,1,false,"10696#","317#","-9668#","333#"), +"Te104" => AMEdata(8157.3256,3.0539,true,"*","","*",""), [52,52] => AMEdata(8157.3256,3.0539,true,"*","","*",""), +"Sr105" => AMEdata(8152,5,false,"2502#","583#","12380#","640#"), [38,67] => AMEdata(8152,5,false,"2502#","583#","12380#","640#"), +"Y105" => AMEdata(8262,4,false,"4561#","447#","10888#","400#"), [39,66] => AMEdata(8262,4,false,"4561#","447#","10888#","400#"), +"Zr105" => AMEdata(8358.5980,0.1153,true,"3811.9319","15.2776","8457.2728","12.7625"), [40,65] => AMEdata(8358.5980,0.1153,true,"3811.9319","15.2776","8457.2728","12.7625"), +"Nb105" => AMEdata(8431.6925,0.0384,true,"6175.8681","4.4055","7415.2411","9.9106"), [41,64] => AMEdata(8431.6925,0.0384,true,"6175.8681","4.4055","7415.2411","9.9106"), 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AMEdata(7432,0,false,"5792#","105#","-1271#","100#"), +"No254" => AMEdata(7423.5909,0.0380,true,"7706.7022","11.8367","-4922.5753","91.8208"), [102,152] => AMEdata(7423.5909,0.0380,true,"7706.7022","11.8367","-4922.5753","91.8208"), +"Lr254" => AMEdata(7401.1306,0.3595,true,"6948.9021","188.1734","-3555#","298#"), [103,151] => AMEdata(7401.1306,0.3595,true,"6948.9021","188.1734","-3555#","298#"), +"Rf254" => AMEdata(7384,1,false,"8512#","498#","*",""), [104,150] => AMEdata(7384,1,false,"8512#","498#","*",""), +"Cf255" => AMEdata(7438,1,false,"4603#","201#","720#","200#"), [98,157] => AMEdata(7438,1,false,"4603#","201#","720#","200#"), +"Es255" => AMEdata(7437.8216,0.0424,true,"5976.2324","11.0972","288.7717","10.1024"), [99,156] => AMEdata(7437.8216,0.0424,true,"5976.2324","11.0972","288.7717","10.1024"), +"Fm255" => AMEdata(7435.8860,0.0154,true,"5173.3741","4.0475","-1041.6037","6.7172"), [100,155] => AMEdata(7435.8860,0.0154,true,"5173.3741","4.0475","-1041.6037","6.7172"), +"Md255" => AMEdata(7428.7333,0.0218,true,"6682#","100#","-1969.8648","15.1096"), [101,154] => AMEdata(7428.7333,0.0218,true,"6682#","100#","-1969.8648","15.1096"), +"No255" => AMEdata(7417.9403,0.0551,true,"5982.6960","17.0463","-3135.3716","22.5952"), [102,153] => AMEdata(7417.9403,0.0551,true,"5982.6960","17.0463","-3135.3716","22.5952"), +"Lr255" => AMEdata(7402.5767,0.0694,true,"7769.8997","93.0109","-4382#","182#"), [103,152] => AMEdata(7402.5767,0.0694,true,"7769.8997","93.0109","-4382#","182#"), +"Rf255" => AMEdata(7382,1,false,"6943#","336#","-5265#","336#"), [104,151] => AMEdata(7382,1,false,"6943#","336#","-5265#","336#"), +"Db255" => AMEdata(7359,1,false,"*","","*",""), [105,150] => AMEdata(7359,1,false,"*","","*",""), +"Cf256" => AMEdata(7432,1,false,"5840#","373#","-144#","330#"), [98,158] => AMEdata(7432,1,false,"5840#","373#","-144#","330#"), +"Es256" => AMEdata(7428,0,false,"4976#","101#","1700#","100#"), [99,157] => AMEdata(7428,0,false,"4976#","101#","1700#","100#"), +"Fm256" => AMEdata(7431.7888,0.0118,true,"6386.9869","4.5144","-1971#","124#"), [100,156] => AMEdata(7431.7888,0.0118,true,"6386.9869","4.5144","-1971#","124#"), +"Md256" => AMEdata(7421,0,false,"5457#","124#","-367#","124#"), [101,155] => AMEdata(7421,0,false,"5457#","124#","-367#","124#"), +"No256" => AMEdata(7416.5429,0.0295,true,"7060.2061","15.9464","-3923.5573","83.2459"), [102,154] => AMEdata(7416.5429,0.0295,true,"7060.2061","15.9464","-3923.5573","83.2459"), +"Lr256" => AMEdata(7398.1605,0.3238,true,"6272.0204","84.7711","-2475.3893","84.8025"), [103,153] => AMEdata(7398.1605,0.3238,true,"6272.0204","84.7711","-2475.3893","84.8025"), +"Rf256" => AMEdata(7385.4349,0.0697,true,"8179#","182#","-6076#","188#"), [104,152] => AMEdata(7385.4349,0.0697,true,"8179#","182#","-6076#","188#"), +"Db256" => AMEdata(7359,1,false,"7368#","339#","*",""), [105,151] => AMEdata(7359,1,false,"7368#","339#","*",""), +"Es257" => AMEdata(7422,2,false,"5853#","423#","813#","411#"), [99,158] => AMEdata(7422,2,false,"5853#","423#","813#","411#"), +"Fm257" => AMEdata(7422.1942,0.0169,true,"4965.9772","4.1138","-402.3347","4.5748"), [100,157] => AMEdata(7422.1942,0.0169,true,"4965.9772","4.1138","-402.3347","4.5748"), +"Md257" => AMEdata(7417.5845,0.0061,true,"6535#","124#","-1254.5923","6.1695"), [101,156] => AMEdata(7417.5845,0.0061,true,"6535#","124#","-1254.5923","6.1695"), +"No257" => AMEdata(7409.6587,0.0241,true,"5647.2996","9.6548","-2418#","45#"), [102,155] => AMEdata(7409.6587,0.0241,true,"5647.2996","9.6548","-2418#","45#"), +"Lr257" => AMEdata(7397,0,false,"7153#","94#","-3201#","45#"), [103,154] => AMEdata(7397,0,false,"7153#","94#","-3201#","45#"), +"Rf257" => AMEdata(7381.7053,0.0421,true,"6426.9219","20.8491","-4287.8969","164.9888"), [104,153] => AMEdata(7381.7053,0.0421,true,"6426.9219","20.8491","-4287.8969","164.9888"), +"Db257" => AMEdata(7361.9767,0.6406,true,"8215#","249#","*",""), [105,152] => AMEdata(7361.9767,0.6406,true,"8215#","249#","*",""), +"Es258" => AMEdata(7412,2,false,"4773#","574#","2276#","448#"), [99,159] => AMEdata(7412,2,false,"4773#","574#","2276#","448#"), +"Fm258" => AMEdata(7418,1,false,"6235#","200#","-1264#","200#"), [100,158] => AMEdata(7418,1,false,"6235#","200#","-1264#","200#"), +"Md258" => AMEdata(7409.6615,0.0135,true,"5373.4402","3.5353","213#","100#"), [101,157] => AMEdata(7409.6615,0.0135,true,"5373.4402","3.5353","213#","100#"), +"No258" => AMEdata(7407,0,false,"6841#","100#","-3304#","143#"), [102,156] => AMEdata(7407,0,false,"6841#","100#","-3304#","143#"), +"Lr258" => AMEdata(7392,0,false,"5955#","111#","-1562#","103#"), [103,155] => AMEdata(7392,0,false,"5955#","111#","-1562#","103#"), +"Rf258" => AMEdata(7382.5257,0.0624,true,"7593.3689","19.3754","-5163.3651","93.2584"), [104,154] => AMEdata(7382.5257,0.0624,true,"7593.3689","19.3754","-5163.3651","93.2584"), +"Db258" => AMEdata(7359.4803,0.3560,true,"6717.9007","188.5261","-3788#","423#"), [105,153] => AMEdata(7359.4803,0.3560,true,"6717.9007","188.5261","-3788#","423#"), +"Sg258" => AMEdata(7342,2,false,"*","","*",""), [106,152] => AMEdata(7342,2,false,"*","","*",""), +"Fm259" => AMEdata(7407,1,false,"4793#","347#","140#","300#"), [100,159] => AMEdata(7407,1,false,"4793#","347#","140#","300#"), +"Md259" => AMEdata(7405,0,false,"6198#","101#","-515#","101#"), [101,158] => AMEdata(7405,0,false,"6198#","101#","-515#","101#"), +"No259" => AMEdata(7399.9714,0.0246,true,"5469#","100#","-1771#","71#"), [102,157] => AMEdata(7399.9714,0.0246,true,"5469#","100#","-1771#","71#"), +"Lr259" => AMEdata(7390,0,false,"7002#","124#","-2516#","101#"), [103,156] => AMEdata(7390,0,false,"7002#","124#","-2516#","101#"), +"Rf259" => AMEdata(7377,0,false,"6049#","74#","-3624#","92#"), [104,155] => AMEdata(7377,0,false,"6049#","74#","-3624#","92#"), +"Db259" => AMEdata(7360.3626,0.2189,true,"7587.9997","107.9399","-4528#","190#"), [105,154] => AMEdata(7360.3626,0.2189,true,"7587.9997","107.9399","-4528#","190#"), +"Sg259" => AMEdata(7340,1,false,"6848#","451#","*",""), [106,153] => AMEdata(7340,1,false,"6848#","451#","*",""), +"Fm260" => AMEdata(7402,2,false,"6010#","519#","-784#","537#"), [100,160] => AMEdata(7402,2,false,"6010#","519#","-784#","537#"), +"Md260" => AMEdata(7396,1,false,"5086#","332#","940#","374#"), [101,159] => AMEdata(7396,1,false,"5086#","332#","940#","374#"), +"No260" => AMEdata(7397,1,false,"6541#","200#","-2667#","236#"), [102,158] => AMEdata(7397,1,false,"6541#","200#","-2667#","236#"), +"Lr260" => AMEdata(7383,0,false,"5645#","144#","-871#","236#"), [103,157] => AMEdata(7383,0,false,"5645#","144#","-871#","236#"), +"Rf260" => AMEdata(7377,1,false,"7290#","213#","-4525#","221#"), [104,156] => AMEdata(7377,1,false,"7290#","213#","-4525#","221#"), +"Db260" => AMEdata(7357,0,false,"6390#","109#","-2875#","95#"), [105,155] => AMEdata(7357,0,false,"6390#","109#","-2875#","95#"), +"Sg260" => AMEdata(7342.5632,0.0790,true,"8043#","182#","-6576#","197#"), [106,154] => AMEdata(7342.5632,0.0790,true,"8043#","182#","-6576#","197#"), +"Bh260" => AMEdata(7314,1,false,"*","","*",""), [107,153] => AMEdata(7314,1,false,"*","","*",""), +"Md261" => AMEdata(7391,2,false,"6043#","599#","123#","547#"), [101,160] => AMEdata(7391,2,false,"6043#","599#","123#","547#"), +"No261" => AMEdata(7388,1,false,"5226#","283#","-1102#","283#"), [102,159] => AMEdata(7388,1,false,"5226#","283#","-1102#","283#"), +"Lr261" => AMEdata(7381,1,false,"6791#","236#","-1761#","211#"), [103,158] => AMEdata(7381,1,false,"6791#","236#","-1761#","211#"), +"Rf261" => AMEdata(7371.3858,0.2516,true,"5901#","211#","-2990#","128#"), [104,157] => AMEdata(7371.3858,0.2516,true,"5901#","211#","-2990#","128#"), +"Db261" => AMEdata(7357,0,false,"7436#","144#","-3697#","112#"), [105,156] => AMEdata(7357,0,false,"7436#","144#","-3697#","112#"), +"Sg261" => AMEdata(7339.7710,0.0709,true,"6613.8090","27.6196","-5074.4052","180.7519"), [106,155] => AMEdata(7339.7710,0.0709,true,"6613.8090","27.6196","-5074.4052","180.7519"), +"Bh261" => AMEdata(7317.3313,0.6889,true,"8115#","266#","*",""), [107,154] => AMEdata(7317.3313,0.6889,true,"8115#","266#","*",""), +"Md262" => AMEdata(7382,2,false,"4983#","678#","1566#","575#"), [101,161] => AMEdata(7382,2,false,"4983#","678#","1566#","575#"), +"No262" => AMEdata(7385,1,false,"6425#","412#","-2004#","412#"), [102,160] => AMEdata(7385,1,false,"6425#","412#","-2004#","412#"), +"Lr262" => AMEdata(7374,1,false,"5523#","283#","-287#","300#"), [103,159] => AMEdata(7374,1,false,"5523#","283#","-287#","300#"), +"Rf262" => AMEdata(7370,1,false,"6997#","233#","-3861#","265#"), [104,158] => AMEdata(7370,1,false,"6997#","233#","-3861#","265#"), +"Db262" => AMEdata(7352,1,false,"6126#","181#","-2116#","145#"), [105,157] => AMEdata(7352,1,false,"6126#","181#","-2116#","145#"), +"Sg262" => AMEdata(7341.1736,0.0846,true,"7707.2502","28.8522","-5883.0463","95.6774"), [106,156] => AMEdata(7341.1736,0.0846,true,"7707.2502","28.8522","-5883.0463","95.6774"), +"Bh262" => AMEdata(7315.7331,0.3552,true,"6898.6091","202.4649","*",""), [107,155] => AMEdata(7315.7331,0.3552,true,"6898.6091","202.4649","*",""), +"No263" => AMEdata(7376,2,false,"5043#","608#","-540#","539#"), [102,161] => AMEdata(7376,2,false,"5043#","608#","-540#","539#"), +"Lr263" => AMEdata(7371,1,false,"6508#","300#","-1087#","271#"), [103,160] => AMEdata(7371,1,false,"6508#","300#","-1087#","271#"), +"Rf263" => AMEdata(7364,1,false,"5707#","271#","-2353#","227#"), [104,159] => AMEdata(7364,1,false,"5707#","271#","-2353#","227#"), +"Db263" => AMEdata(7352,1,false,"7214#","221#","-3085#","193#"), [105,158] => AMEdata(7352,1,false,"7214#","221#","-3085#","193#"), +"Sg263" => AMEdata(7337,0,false,"6245#","97#","-4301#","320#"), [106,157] => AMEdata(7337,0,false,"6245#","97#","-4301#","320#"), +"Bh263" => AMEdata(7318,1,false,"7827#","319#","-5182#","363#"), [107,156] => AMEdata(7318,1,false,"7827#","319#","-5182#","363#"), +"Hs263" => AMEdata(7295,1,false,"*","","*",""), [108,155] => AMEdata(7295,1,false,"*","","*",""), +"No264" => AMEdata(7371,2,false,"6190#","767#","-1364#","734#"), [102,162] => AMEdata(7371,2,false,"6190#","767#","-1364#","734#"), +"Lr264" => AMEdata(7363,2,false,"5366#","490#","300#","566#"), [103,161] => AMEdata(7363,2,false,"5366#","490#","300#","566#"), +"Rf264" => AMEdata(7361,1,false,"6753#","392#","-3187#","431#"), [104,160] => AMEdata(7361,1,false,"6753#","392#","-3187#","431#"), +"Db264" => AMEdata(7346,1,false,"5920#","290#","-1521#","368#"), [105,159] => AMEdata(7346,1,false,"5920#","290#","-1521#","368#"), +"Sg264" => AMEdata(7338,1,false,"7484#","298#","-5175#","334#"), [106,158] => AMEdata(7338,1,false,"7484#","298#","-5175#","334#"), +"Bh264" => AMEdata(7315,1,false,"6610#","353#","-3605#","180#"), [107,157] => AMEdata(7315,1,false,"6610#","353#","-3605#","180#"), +"Hs264" => AMEdata(7298.3762,0.1094,true,"8186#","199#","*",""), [108,156] => AMEdata(7298.3762,0.1094,true,"8186#","199#","*",""), +"Lr265" => AMEdata(7359,2,false,"6213#","699#","-457#","655#"), [103,162] => AMEdata(7359,2,false,"6213#","699#","-457#","655#"), +"Rf265" => AMEdata(7354,1,false,"5456#","510#","-1692#","424#"), [104,161] => AMEdata(7354,1,false,"5456#","510#","-1692#","424#"), +"Db265" => AMEdata(7345,1,false,"6951#","325#","-2412#","263#"), [105,160] => AMEdata(7345,1,false,"6951#","325#","-2412#","263#"), +"Sg265" => AMEdata(7333,1,false,"6060#","315#","-3601#","277#"), [106,159] => AMEdata(7333,1,false,"6060#","315#","-3601#","277#"), +"Bh265" => AMEdata(7316,1,false,"7634#","298#","-4505#","240#"), [107,158] => AMEdata(7316,1,false,"7634#","298#","-4505#","240#"), +"Hs265" => AMEdata(7296.2474,0.0904,true,"6734.2386","37.5130","-5724#","439#"), [108,157] => AMEdata(7296.2474,0.0904,true,"6734.2386","37.5130","-5724#","439#"), +"Mt265" => AMEdata(7272,2,false,"*","","*",""), [109,156] => AMEdata(7272,2,false,"*","","*",""), +"Lr266" => AMEdata(7349,2,false,"4643#","768#","1526#","679#"), [103,163] => AMEdata(7349,2,false,"4643#","768#","1526#","679#"), +"Rf266" => AMEdata(7351,2,false,"6625#","548#","-2604#","500#"), [104,162] => AMEdata(7351,2,false,"6625#","548#","-2604#","500#"), +"Db266" => AMEdata(7339,1,false,"5713#","361#","-877#","374#"), [105,161] => AMEdata(7339,1,false,"5713#","361#","-877#","374#"), +"Sg266" => AMEdata(7332,1,false,"7248#","282#","-4487#","294#"), [106,160] => AMEdata(7332,1,false,"7248#","282#","-4487#","294#"), +"Bh266" => AMEdata(7313,1,false,"6362#","289#","-3036#","165#"), [107,159] => AMEdata(7313,1,false,"6362#","289#","-3036#","165#"), +"Hs266" => AMEdata(7298.2611,0.1019,true,"7831.8882","36.1629","-6533.0066","100.2087"), [108,158] => AMEdata(7298.2611,0.1019,true,"7831.8882","36.1629","-6533.0066","100.2087"), +"Mt266" => AMEdata(7270.7598,0.3627,true,"7023#","449#","*",""), [109,157] => AMEdata(7270.7598,0.3627,true,"7023#","449#","*",""), +"Rf267" => AMEdata(7342,2,false,"4763#","707#","-570#","686#"), [104,163] => AMEdata(7342,2,false,"4763#","707#","-570#","686#"), +"Db267" => AMEdata(7337,1,false,"6798#","469#","-1792#","457#"), [105,162] => AMEdata(7337,1,false,"6798#","469#","-1792#","457#"), +"Sg267" => AMEdata(7327,1,false,"5882#","358#","-2958#","371#"), [106,161] => AMEdata(7327,1,false,"5882#","358#","-2958#","371#"), +"Bh267" => AMEdata(7313,1,false,"7411#","309#","-3893#","279#"), [107,160] => AMEdata(7313,1,false,"7411#","309#","-3893#","279#"), +"Hs267" => AMEdata(7295,0,false,"6553#","99#","-5133#","512#"), [108,159] => AMEdata(7295,0,false,"6553#","99#","-5133#","512#"), +"Mt267" => AMEdata(7273,2,false,"7953#","512#","-6089#","543#"), [109,158] => AMEdata(7273,2,false,"7953#","512#","-6089#","543#"), +"Ds267" => AMEdata(7248,1,false,"*","","*",""), [110,157] => AMEdata(7248,1,false,"*","","*",""), +"Rf268" => AMEdata(7337,2,false,"6040#","877#","-1584#","848#"), [104,164] => AMEdata(7337,2,false,"6040#","877#","-1584#","848#"), +"Db268" => AMEdata(7328,2,false,"5026#","648#","260#","707#"), [105,163] => AMEdata(7328,2,false,"5026#","648#","260#","707#"), +"Sg268" => AMEdata(7326,2,false,"7078#","537#","-3907#","605#"), [106,162] => AMEdata(7326,2,false,"7078#","537#","-3907#","605#"), +"Bh268" => AMEdata(7309,1,false,"6130#","463#","-2261#","486#"), [107,161] => AMEdata(7309,1,false,"6130#","463#","-2261#","486#"), +"Hs268" => AMEdata(7297,1,false,"7761#","315#","-6183#","380#"), [108,160] => AMEdata(7297,1,false,"7761#","315#","-6183#","380#"), +"Mt268" => AMEdata(7271,1,false,"6711#","555#","-4497#","381#"), [109,159] => AMEdata(7271,1,false,"6711#","555#","-4497#","381#"), +"Ds268" => AMEdata(7252,1,false,"8303#","364#","*",""), [110,158] => AMEdata(7252,1,false,"8303#","364#","*",""), +"Db269" => AMEdata(7323,2,false,"5983#","818#","-544#","724#"), [105,164] => AMEdata(7323,2,false,"5983#","818#","-544#","724#"), +"Sg269" => AMEdata(7318,1,false,"5179#","596#","-1785#","525#"), [106,163] => AMEdata(7318,1,false,"5179#","596#","-1785#","525#"), +"Bh269" => AMEdata(7309,1,false,"7301#","534#","-3016#","396#"), [107,162] => AMEdata(7309,1,false,"7301#","534#","-3016#","396#"), +"Hs269" => AMEdata(7294,0,false,"6546#","327#","-4807#","338#"), [108,161] => AMEdata(7294,0,false,"6546#","327#","-4807#","338#"), +"Mt269" => AMEdata(7274,1,false,"7922#","389#","-5535#","313#"), [109,160] => AMEdata(7274,1,false,"7922#","389#","-5535#","313#"), +"Ds269" => AMEdata(7250.1551,0.1167,true,"6885#","303#","*",""), [110,159] => AMEdata(7250.1551,0.1167,true,"6885#","303#","*",""), +"Db270" => AMEdata(7314,2,false,"4823#","848#","966#","735#"), [105,165] => AMEdata(7314,2,false,"4823#","848#","966#","735#"), +"Sg270" => AMEdata(7314,2,false,"6333#","588#","-2799#","547#"), [106,164] => AMEdata(7314,2,false,"6333#","588#","-2799#","547#"), +"Bh270" => AMEdata(7301,1,false,"5319#","479#","-882#","388#"), [107,163] => AMEdata(7301,1,false,"5319#","479#","-882#","388#"), +"Hs270" => AMEdata(7295,1,false,"7453#","280#","-5597#","313#"), [108,162] => AMEdata(7295,1,false,"7453#","280#","-5597#","313#"), +"Mt270" => AMEdata(7271,1,false,"6662#","365#","-3973#","195#"), [109,161] => AMEdata(7271,1,false,"6662#","365#","-3973#","195#"), +"Ds270" => AMEdata(7253.7634,0.1455,true,"8224.4052","50.2767","*",""), [110,160] => AMEdata(7253.7634,0.1455,true,"8224.4052","50.2767","*",""), +"Sg271" => AMEdata(7305,2,false,"4885#","748#","-1242#","705#"), [106,165] => AMEdata(7305,2,false,"4885#","748#","-1242#","705#"), +"Bh271" => AMEdata(7298,1,false,"6442#","486#","-1832#","473#"), [107,164] => AMEdata(7298,1,false,"6442#","486#","-1832#","473#"), 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AMEdata(7252,1,false,"6226#","538#","-2547#","652#"), +"Mt278" => AMEdata(7240,2,false,"5313#","880#","-484#","771#"), [109,169] => AMEdata(7240,2,false,"5313#","880#","-484#","771#"), +"Ds278" => AMEdata(7236,2,false,"6913#","643#","-4270#","641#"), [110,168] => AMEdata(7236,2,false,"6913#","643#","-4270#","641#"), +"Rg278" => AMEdata(7218,1,false,"5958#","609#","-2321#","585#"), [111,167] => AMEdata(7218,1,false,"5958#","609#","-2321#","585#"), +"Cn278" => AMEdata(7206,2,false,"7562#","464#","-6188#","491#"), [112,166] => AMEdata(7206,2,false,"7562#","464#","-6188#","491#"), +"Nh278" => AMEdata(7181,1,false,"*","","*",""), [113,165] => AMEdata(7181,1,false,"*","","*",""), +"Hs279" => AMEdata(7243,2,false,"4792#","671#","-1085#","900#"), [108,171] => AMEdata(7243,2,false,"4792#","671#","-1085#","900#"), +"Mt279" => AMEdata(7237,2,false,"6253#","886#","-1439#","903#"), [109,170] => AMEdata(7237,2,false,"6253#","886#","-1439#","903#"), +"Ds279" => AMEdata(7229,2,false,"5298#","791#","-2697#","737#"), [110,169] => AMEdata(7229,2,false,"5298#","791#","-2697#","737#"), +"Rg279" => AMEdata(7216,2,false,"6870#","574#","-3299#","578#"), [111,168] => AMEdata(7216,2,false,"6870#","574#","-3299#","578#"), +"Cn279" => AMEdata(7202,1,false,"5892#","589#","-4439#","718#"), [112,167] => AMEdata(7202,1,false,"5892#","589#","-4439#","718#"), +"Nh279" => AMEdata(7183,2,false,"7641#","640#","*",""), [113,166] => AMEdata(7183,2,false,"7641#","640#","*",""), +"Hs280" => AMEdata(7239,2,false,"6152#","848#","-2090#","848#"), [108,172] => AMEdata(7239,2,false,"6152#","848#","-2090#","848#"), +"Mt280" => AMEdata(7229,2,false,"5147#","900#","190#","958#"), [109,171] => AMEdata(7229,2,false,"5147#","900#","190#","958#"), +"Ds280" => AMEdata(7227,3,false,"6775#","962#","-3566#","918#"), [110,170] => AMEdata(7227,3,false,"6775#","962#","-3566#","918#"), +"Rg280" => AMEdata(7212,2,false,"5907#","679#","-1768#","789#"), [111,169] => AMEdata(7212,2,false,"5907#","679#","-1768#","789#"), +"Cn280" => AMEdata(7202,2,false,"7438#","704#","-5585#","707#"), [112,168] => AMEdata(7202,2,false,"7438#","704#","-5585#","707#"), +"Nh280" => AMEdata(7180,1,false,"6291#","721#","*",""), [113,167] => AMEdata(7180,1,false,"6291#","721#","*",""), +"Mt281" => AMEdata(7225,2,false,"6181#","848#","-873#","776#"), [109,172] => AMEdata(7225,2,false,"6181#","848#","-873#","776#"), +"Ds281" => AMEdata(7220,2,false,"5119#","896#","-2060#","918#"), [110,171] => AMEdata(7220,2,false,"5119#","896#","-2060#","918#"), +"Rg281" => AMEdata(7209,3,false,"6624#","939#","-2614#","870#"), [111,170] => AMEdata(7209,3,false,"6624#","939#","-2614#","870#"), +"Cn281" => AMEdata(7197,1,false,"5779#","706#","-3863#","498#"), [112,169] => AMEdata(7197,1,false,"5779#","706#","-3863#","498#"), +"Nh281" => AMEdata(7181,1,false,"7501#","500#","*",""), [113,168] => AMEdata(7181,1,false,"7501#","500#","*",""), +"Mt282" => AMEdata(7218,2,false,"5016#","748#","665#","538#"), [109,173] => AMEdata(7218,2,false,"5016#","748#","665#","538#"), +"Ds282" => AMEdata(7217,1,false,"6554#","577#","-2952#","660#"), [110,172] => AMEdata(7217,1,false,"6554#","577#","-2952#","660#"), +"Rg282" => AMEdata(7204,2,false,"5663#","972#","-1084#","804#"), [111,171] => AMEdata(7204,2,false,"5663#","972#","-1084#","804#"), +"Cn282" => AMEdata(7197,2,false,"7193#","677#","-4903#","678#"), [112,170] => AMEdata(7197,2,false,"7193#","677#","-4903#","678#"), +"Nh282" => AMEdata(7177,1,false,"6153#","500#","*",""), [113,169] => AMEdata(7177,1,false,"6153#","500#","*",""), +"Ds283" => AMEdata(7210,2,false,"5032#","583#","-1550#","843#"), [110,173] => AMEdata(7210,2,false,"5032#","583#","-1550#","843#"), +"Rg283" => AMEdata(7201,2,false,"6433#","898#","-1957#","916#"), [111,172] => AMEdata(7201,2,false,"6433#","898#","-1957#","916#"), +"Cn283" => AMEdata(7192,2,false,"5560#","824#","-3226#","754#"), [112,171] => AMEdata(7192,2,false,"5560#","824#","-3226#","754#"), +"Nh283" => AMEdata(7177,2,false,"7237#","592#","*",""), [113,170] => AMEdata(7177,2,false,"7237#","592#","*",""), +"Ds284" => AMEdata(7207,2,false,"6441#","707#","-2510#","707#"), [110,174] => AMEdata(7207,2,false,"6441#","707#","-2510#","707#"), +"Rg284" => AMEdata(7195,2,false,"5481#","843#","-445#","912#"), [111,173] => AMEdata(7195,2,false,"5481#","843#","-445#","912#"), +"Cn284" => AMEdata(7191,3,false,"6993#","980#","-4176#","931#"), [112,172] => AMEdata(7191,3,false,"6993#","980#","-4176#","931#"), +"Nh284" => AMEdata(7173,2,false,"6044#","689#","-2188#","845#"), [113,171] => AMEdata(7173,2,false,"6044#","689#","-2188#","845#"), +"Fl284" => AMEdata(7163,2,false,"*","","*",""), [114,170] => AMEdata(7163,2,false,"*","","*",""), +"Rg285" => AMEdata(7192,2,false,"6312#","781#","-1357#","785#"), [111,174] => AMEdata(7192,2,false,"6312#","781#","-1357#","785#"), +"Cn285" => AMEdata(7185,2,false,"5400#","915#","-2682#","926#"), [112,173] => AMEdata(7185,2,false,"5400#","915#","-2682#","926#"), +"Nh285" => AMEdata(7172,3,false,"6894#","941#","-3164#","874#"), [113,172] => AMEdata(7172,3,false,"6894#","941#","-3164#","874#"), +"Fl285" => AMEdata(7159,1,false,"5919#","770#","*",""), [114,171] => AMEdata(7159,1,false,"5919#","770#","*",""), +"Rg286" => AMEdata(7185,2,false,"5291#","755#","61#","836#"), [111,175] => AMEdata(7185,2,false,"5291#","755#","61#","836#"), +"Cn286" => AMEdata(7183,2,false,"6708#","864#","-3507#","915#"), [112,174] => AMEdata(7183,2,false,"6708#","864#","-3507#","915#"), +"Nh286" => AMEdata(7168,2,false,"5883#","974#","-1649#","806#"), [113,173] => AMEdata(7168,2,false,"5883#","974#","-1649#","806#"), +"Fl286" => AMEdata(7159,2,false,"7398#","682#","*",""), [114,172] => AMEdata(7159,2,false,"7398#","682#","*",""), +"Cn287" => AMEdata(7176,2,false,"5151#","989#","-2085#","995#"), [112,175] => AMEdata(7176,2,false,"5151#","989#","-2085#","995#"), +"Nh287" => AMEdata(7166,2,false,"6573#","921#","-2474#","939#"), [113,174] => AMEdata(7166,2,false,"6573#","921#","-2474#","939#"), +"Fl287" => AMEdata(7155,2,false,"5748#","826#","-3819#","759#"), [114,173] => AMEdata(7155,2,false,"5748#","826#","-3819#","759#"), +"Mc287" => AMEdata(7139,2,false,"*","","*",""), [115,172] => AMEdata(7139,2,false,"*","","*",""), +"Cn288" => AMEdata(7174,2,false,"6511#","989#","-3039#","989#"), [112,176] => AMEdata(7174,2,false,"6511#","989#","-3039#","989#"), +"Nh288" => AMEdata(7160,2,false,"5557#","995#","-947#","1035#"), [113,175] => AMEdata(7160,2,false,"5557#","995#","-947#","1035#"), +"Fl288" => AMEdata(7154,3,false,"7083#","981#","-4749#","932#"), [114,174] => AMEdata(7154,3,false,"7083#","981#","-4749#","932#"), +"Mc288" => AMEdata(7135,2,false,"6154#","695#","*",""), [115,173] => AMEdata(7135,2,false,"6154#","695#","*",""), +"Nh289" => AMEdata(7158,2,false,"6491#","860#","-1915#","715#"), [113,176] => AMEdata(7158,2,false,"6491#","860#","-1915#","715#"), +"Fl289" => AMEdata(7149,2,false,"5523#","918#","-3217#","929#"), [114,175] => AMEdata(7149,2,false,"5523#","918#","-3217#","929#"), +"Mc289" => AMEdata(7135,3,false,"7054#","943#","-3774#","925#"), [115,174] => AMEdata(7135,3,false,"7054#","943#","-3774#","925#"), +"Lv289" => AMEdata(7119,2,false,"*","","*",""), [116,173] => AMEdata(7119,2,false,"*","","*",""), +"Nh290" => AMEdata(7152,2,false,"5306#","685#","-416#","843#"), [113,177] => AMEdata(7152,2,false,"5306#","685#","-416#","843#"), +"Fl290" => AMEdata(7147,2,false,"6806#","867#","-4061#","917#"), [114,176] => AMEdata(7147,2,false,"6806#","867#","-4061#","917#"), +"Mc290" => AMEdata(7131,2,false,"5963#","976#","-2236#","809#"), [115,175] => AMEdata(7131,2,false,"5963#","976#","-2236#","809#"), +"Lv290" => AMEdata(7120,2,false,"7501#","747#","*",""), [116,174] => AMEdata(7120,2,false,"7501#","747#","*",""), +"Fl291" => AMEdata(7141,2,false,"5302#","990#","-2680#","1015#"), [114,177] => AMEdata(7141,2,false,"5302#","990#","-2680#","1015#"), +"Mc291" => AMEdata(7129,3,false,"6683#","943#","-3064#","964#"), [115,176] => AMEdata(7129,3,false,"6683#","943#","-3064#","964#"), +"Lv291" => AMEdata(7116,2,false,"5855#","833#","-4409#","863#"), [116,175] => AMEdata(7116,2,false,"5855#","833#","-4409#","863#"), +"Ts291" => AMEdata(7098,2,false,"*","","*",""), [117,174] => AMEdata(7098,2,false,"*","","*",""), +"Mc292" => AMEdata(7124,2,false,"5651#","1015#","-1533#","1035#"), [115,177] => AMEdata(7124,2,false,"5651#","1015#","-1533#","1035#"), +"Lv292" => AMEdata(7116,3,false,"7182#","985#","-5488#","1014#"), [116,176] => AMEdata(7116,3,false,"7182#","985#","-5488#","1014#"), +"Ts292" => AMEdata(7095,2,false,"6104#","896#","*",""), [117,175] => AMEdata(7095,2,false,"6104#","896#","*",""), +"Lv293" => AMEdata(7111,2,false,"5636#","920#","-3860#","933#"), [116,177] => AMEdata(7111,2,false,"5636#","920#","-3860#","933#"), +"Ts293" => AMEdata(7095,3,false,"7264#","1026#","-4374#","1053#"), [117,176] => AMEdata(7095,3,false,"7264#","1026#","-4374#","1053#"), +"Og293" => AMEdata(7078,2,false,"*","","*",""), [118,175] => AMEdata(7078,2,false,"*","","*",""), +"Ts294" => AMEdata(7092,2,false,"6103#","978#","-2923#","811#"), [117,177] => AMEdata(7092,2,false,"6103#","978#","-2923#","811#"), +"Og294" => AMEdata(7079,2,false,"7553#","899#","*",""), [118,176] => AMEdata(7079,2,false,"7553#","899#","*",""), +"Og295" => AMEdata(7076,2,false,"6023#","857#","*",""), [118,177] => AMEdata(7076,2,false,"6023#","857#","*",""), ) diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl index 1c17b592..99a14660 100644 --- a/src/ShellModel/betadecay.jl +++ b/src/ShellModel/betadecay.jl @@ -56,7 +56,8 @@ end function get_quenching_factors(qtype="") if qtype == "" || qtype == "SY" # S. Yoshida et al., PRC 97, 054321(2018). - return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) + #return quenching_factors(0.77,1.0,1.7,1.0,1.0,0.55) elseif qtype == "W" || qtype == "Warburton" # E. Warburton, J. Becker, B. Brown, and D. Millener, Ann. Phys. 187, 471 (1988). return quenching_factors(1.0,1.1,1.5,1.0,1.0,0.51) @@ -73,24 +74,25 @@ function get_qval(parent::kshell_nuc,daughter::kshell_nuc,parentJpi::String) # get theoretical Qval qval_tho = parent.Egs_target + Ecoulomb_SM(pZ,pN) - (daughter.Egs + Ecoulomb_SM(dZ,dN)) + deltam # get experimental Qval - qval_exp = 0.0 + qval_exp = 0.0 + qvalTF= "" try - pBE = ame2020data[parent.nuc.cnuc].BE*parent.nuc.A - dBE = ame2020data[daughter.nuc.cnuc].BE*daughter.nuc.A - qval_exp = (dBE-pBE)/1000.0 + deltam + qval_exp = ame2020data[parent.nuc.cnuc].Qval + qvalTF = ifelse(occursin("#",qval_exp),"#","") + qval_exp = parse(Float64,replace(qval_exp,"#"=>"")) / 1000.0 catch println("experimental qval is not available from amedata.jl, so Qval is set 0.0") end parEx = parent.Egs_target - parent.Egs gsTF = ifelse(parEx > 0.0,",Ex.="*strip(@sprintf("%9.2f",parEx))*" MeV","") - println(parent.nuc.cnuc,"($(parentJpi)$(gsTF))=>",daughter.nuc.cnuc, " qval_exp $qval_exp qval_tho $qval_tho") + println(parent.nuc.cnuc,"($(parentJpi)$(gsTF))=>",daughter.nuc.cnuc, " qval_exp$(qvalTF) $qval_exp qval_tho $qval_tho") return [qval_exp,qval_tho] end function eval_logft_f(parent::kshell_nuc,daughter::kshell_nuc,Qvals,fns_GT::Vector{String},fns_FF::Vector{String},qfactors::quenching_factors;verbose=false) GTdata = eval_bgt_files(fns_GT,qfactors,parent,daughter,Qvals) FFkeys,FFdata = eval_bFF_files(fns_FF,qfactors,parent,daughter,Qvals;verbose=verbose) - calc_halflife(GTdata,FFkeys,FFdata;verbose=verbose) + calc_halflife(daughter,GTdata,FFkeys,FFdata;verbose=verbose) end function radius_nuc_for_FermiIntegarl(A;formula=1) @@ -101,28 +103,48 @@ function radius_nuc_for_FermiIntegarl(A;formula=1) end end -function calc_halflife(GTdata,FFkeys,FFdata;verbose=false) +function calc_halflife(daughter::kshell_nuc,GTdata,FFkeys,FFdata;verbose=false) hl_GT_expQ = hl_FF_expQ = hl_total_expQ = 0.0 hl_GT_thoQ = hl_FF_thoQ = hl_total_thoQ = 0.0 + Qw_hl_GT_expQ = Qw_hl_FF_expQ = Qw_hl_total_expQ = 0.0 + Qw_hl_GT_thoQ = Qw_hl_FF_thoQ = Qw_hl_total_thoQ = 0.0 + Sn = NaN + try + Sn = parse(Float64,replace(ame2020data[daughter.nuc.cnuc].Sn,"#"=>"")) / 1000.0 + catch + @warn "experimental Sn for $(daughter.nuc.cnuc) is not available from amedata.jl" + end for GTstate in GTdata - if verbose && (GTstate.hl_expQ != Inf) + if verbose #&& (GTstate.hl_expQ != Inf) println("Energy ", @sprintf("%12.4f",GTstate.Energy), " J2prty",@sprintf("%4i",GTstate.J2)*GTstate.prty," Ex. ", @sprintf("%9.3f",GTstate.Ex), " BGT ", @sprintf("%13.5f", GTstate.BGT)," log10ft(GT) ", @sprintf("%9.2f", GTstate.logft)) end if GTstate.hl_expQ != 0.0 hl_GT_expQ += 1.0 / GTstate.hl_expQ + if GTstate.Ex >= Sn + Qw_hl_GT_expQ += 1.0 / GTstate.hl_expQ + end end if GTstate.hl_thoQ != 0.0 hl_GT_thoQ += 1.0 / GTstate.hl_thoQ + if GTstate.Ex >= Sn + Qw_hl_GT_thoQ += 1.0 / GTstate.hl_thoQ + end end end for tkey in FFkeys FFstate = FFdata[tkey] if FFstate.hl_expQ != 0.0 hl_FF_expQ += 1.0 / FFstate.hl_expQ + if FFstate.Ex >= Sn + Qw_hl_FF_expQ += 1.0 / FFstate.hl_expQ + end end if FFstate.hl_thoQ != 0.0 hl_FF_thoQ += 1.0 / FFstate.hl_thoQ + if FFstate.Ex >= Sn + Qw_hl_FF_thoQ += 1.0 / FFstate.hl_thoQ + end end if verbose && (FFstate.f0_thoQ != Inf) logft_expQ = log10(FFstate.f0_expQ*FFstate.hl_expQ) @@ -131,16 +153,25 @@ function calc_halflife(GTdata,FFkeys,FFdata;verbose=false) " log10ft(expQ) ", @sprintf("%9.2f", logft_expQ)," log10ft(thoQ) ", @sprintf("%9.2f", logft_thoQ) ) end end + hl_total_expQ = 1.0 / (ifelse(hl_GT_expQ==Inf,0.0,hl_GT_expQ) + ifelse(hl_FF_expQ==Inf,0.0,hl_FF_expQ)) hl_total_thoQ = 1.0 / (ifelse(hl_GT_thoQ==Inf,0.0,hl_GT_thoQ) + ifelse(hl_FF_thoQ==Inf,0.0,hl_FF_thoQ)) + Qw_hl_total_expQ = 1.0 / (ifelse(Qw_hl_GT_expQ==Inf,0.0,Qw_hl_GT_expQ) + ifelse(Qw_hl_FF_expQ==Inf,0.0,Qw_hl_FF_expQ)) + Qw_hl_total_thoQ = 1.0 / (ifelse(Qw_hl_GT_thoQ==Inf,0.0,Qw_hl_GT_thoQ) + ifelse(Qw_hl_FF_thoQ==Inf,0.0,Qw_hl_FF_thoQ)) + Pn_GT_expQ = ifelse(isnan(Sn),NaN,100 * Qw_hl_GT_expQ / hl_GT_expQ) + Pn_GT_thoQ = ifelse(isnan(Sn),NaN,100 * Qw_hl_GT_thoQ / hl_GT_thoQ) + Pn_full_expQ = ifelse(isnan(Sn),NaN,100 / (Qw_hl_total_expQ / hl_total_expQ)) + Pn_full_thoQ = ifelse(isnan(Sn),NaN,100 / (Qw_hl_total_thoQ / hl_total_thoQ)) hl_GT_expQ = 1.0 / hl_GT_expQ; hl_FF_expQ = 1.0 / hl_FF_expQ hl_GT_thoQ = 1.0 / hl_GT_thoQ; hl_FF_thoQ = 1.0 / hl_FF_thoQ approp_hl_total_expQ = get_appropunit(hl_total_expQ) approp_hl_total_thoQ = get_appropunit(hl_total_thoQ) println("ExpQ: "," hl(GT-only) ",@sprintf("%12.4e",hl_GT_expQ), get_appropunit(hl_GT_expQ), - " h1/2[sec] ",@sprintf("%12.4e",hl_total_expQ), approp_hl_total_expQ) + " h1/2[sec] ",@sprintf("%12.4e",hl_total_expQ), approp_hl_total_expQ, + " Pn_GT", @sprintf("%9.2f",Pn_GT_expQ)," Pn_tot", @sprintf("%9.2f",Pn_full_expQ) ) println("ThoQ: "," hl(GT-only) ",@sprintf("%12.4e",hl_GT_thoQ), get_appropunit(hl_GT_thoQ), - " h1/2[sec] ",@sprintf("%12.4e",hl_total_thoQ), approp_hl_total_thoQ) + " h1/2[sec] ",@sprintf("%12.4e",hl_total_thoQ), approp_hl_total_thoQ, + " Pn_GT", @sprintf("%9.2f",Pn_GT_thoQ)," Pn_tot", @sprintf("%9.2f",Pn_full_thoQ)) return nothing end @@ -149,15 +180,15 @@ function get_appropunit(hl_in_sec) degit = log10(hl_in_sec) aunit = "sec" if hl >= 0.8 * 31556926 - aunit = "y"; hl /= 31556926 + aunit = "y "; hl /= 31556926 elseif 60 <= hl #< 2 *3600 aunit = "min"; hl /= 60.0 elseif -3 <= degit < 0 - aunit = "ms"; hl /= 10^(-3) + aunit = "ms "; hl /= 10^(-3) elseif -6 <= degit < -3 - aunit = "μs"; hl /= 10^(-6) + aunit = "μs "; hl /= 10^(-6) end - return @sprintf("%15.3f",hl) * " " * aunit + return @sprintf("%12.3f",hl) * " " * aunit end """ @@ -273,7 +304,7 @@ function read_bgtstrength_file!(fn::String,qfactors::quenching_factors,parent::k BGT = qGT^2 * S logft = log10( K / (gAV^2 * BGT) ) Ex = Energy-daughter.Egs - @assert Ex >= 0.0 "Energy $Energy must be daughter Egs $(daughter.Egs)" + @assert Ex >= 0.0 "Energy $Energy must be higher than daughter Egs $(daughter.Egs)" f0_expQ = Fermi_integral(Qvals[1]-Ex,dZ,R) f0_thoQ = Fermi_integral(Qvals[2]-Ex,dZ,R) hl_expQ = K / (gAV^2 * BGT) / f0_expQ @@ -312,7 +343,7 @@ mutable struct bFFdata hl_thoQ::Float64 end -function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;verbose=false) +function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;verbose=false,nonrela=true) dZ = daughter.nuc.Z @assert dZ <= 137 "Z = $dZ > 137 is not assumed in Fermi's beta-decay theory" A = daughter.nuc.A @@ -329,6 +360,8 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve fis = zeros(Float64,4) keylist = [ tmp for tmp in keys(data)] sorted_keys = [ keylist[i] for i in sortperm(keylist) ] + Ecoul = Ecoulomb_SM(parent.nuc.Z,parent.nuc.N) - Ecoulomb_SM(daughter.nuc.Z,daughter.nuc.N) + deltam = (Mn - Mp - Me) for tkey in sorted_keys ffobj = data[tkey] ffobj.prty = dprty @@ -336,6 +369,7 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve qval = ifelse(use_expQ,ffobj.Qd_exp,ffobj.Qd_tho) J2 = ffobj.J2 if qval < 0.0; continue;end + Egamma = qval - Ecoul - deltam W0 = qval / Me + 1.0 fis[1] = Fermi_integral(qval,dZ,R_in_nu,-1) fis[2] = Fermi_integral(qval,dZ,R_in_nu,0) @@ -347,11 +381,11 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve K0_m1 = -2/3 * mu1 * gamma1 * zeta0 * ffobj.M0rs f_0 = K0_m1 * fis[1] + K0_0 * fis[2] # Rank 1: - xidy = ffobj.M1p x = ffobj.M1r xd = ffobj.M1rd u = ffobj.M1rs ud = ffobj.M1rsd + xidy = ifelse(nonrela,Egamma/Me*x,ffobj.M1p) Y = xidy - xi * (ud+xd) zeta1 = Y + 1/3 * (u-x) * W0 K1_0 = zeta1^2 + 1/9 * (x + u)^2 - 4/9 * mu1*gamma1*u*(x + u) @@ -369,14 +403,14 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve fFF = f_0 + f_1 + f_2 thalf = K/fFF logft = log10(fis[2]*thalf) - if verbose + if false #verbose println("Energy $tkey Ex.",@sprintf("%8.3f",tkey-daughter.Egs)," J2",@sprintf("%4i",J2),ffobj.prty) println("M0s,M0t,M0s'", @sprintf("%12.4e", ffobj.M0rs),@sprintf("%12.4e", ffobj.M0sp),@sprintf("%12.4e", ffobj.M0rsd)) println("x, u, xi'y ", @sprintf("%12.4e", x),@sprintf("%12.4e", u),@sprintf("%12.4e", xidy)) println("x', u' z ", @sprintf("%12.4e", xd),@sprintf("%12.4e", ud),@sprintf("%12.4e", z) ) #println("K0_01,K0_0 ",@sprintf("%12.4e", K0_m1),@sprintf("%12.4e",K0_0)) #println("K2_0,K2_1,K2_2 ",@sprintf("%12.4e", K2_0),@sprintf("%12.4e",K2_1),@sprintf("%12.4e", K2_2) ) - println(" W0 ",@sprintf("%12.4e",W0), " qval $qval") + println(" W0 ",@sprintf("%12.4e",W0), " qval $qval Egamma $Egamma Ecoul $Ecoul") println("f0, f1, f2 ",@sprintf("%12.4e", f_0),@sprintf("%12.4e", f_1),@sprintf("%12.4e", f_2) ) println("log10(f0t) ", @sprintf("%6.2f",logft) ,@sprintf("%10.4f",logft)) println("thalf ",@sprintf("%10.4f",thalf)) @@ -394,23 +428,23 @@ function eval_bFF_files(fns,qfactors::quenching_factors,parent,daughter,Qvals;ve return sorted_keys,data end -""" - get_wf_if_order(fn,parent,daughter) +# """ +# get_wf_if_order(fn,parent,daughter) -Since the logfile by KSHELL is given as log_NucA_NucB_sntname_tr_JpiA_JpiB.txt, -""" -function get_wf_if_order(fn,parent,daughter) - pnuc = parent.nuc.cnuc - dnuc = daughter.nuc.cnuc - if occursin(pnuc*"_"*dnuc, fn) - return true - elseif occursin(dnuc*"_"*pnuc,fn) - return false - else - @error "filename:$fn does not include $(pnuc)_$(dnuc) nor $(dnuc)_$(pnuc)" - return nothing - end -end +# Since the logfile by KSHELL is given as log_NucA_NucB_sntname_tr_JpiA_JpiB.txt, +# """ +# function get_wf_if_order(fn,parent,daughter) +# pnuc = parent.nuc.cnuc +# dnuc = daughter.nuc.cnuc +# if occursin(pnuc*"_"*dnuc, fn) +# return true +# elseif occursin(dnuc*"_"*pnuc,fn) +# return false +# else +# #@error "filename:$fn does not include $(pnuc)_$(dnuc) nor $(dnuc)_$(pnuc)" +# return nothing +# end +# end function read_bff_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,data) dZ = daughter.nuc.Z @@ -424,10 +458,10 @@ function read_bff_file!(fn,qfactors::quenching_factors,parent,daughter,Qvals,dat FFchannel = "" tar_text1 = "First Forbidden" tar_text2 = "First forbidden" - order = get_wf_if_order(fn,parent,daughter) + order = nothing for line in lines if occursin("FN_LOAD_WAVE_L",line) - nuc_l = strip(split(split(split(line,"=")[end],"/")[end],"_")[1]) + nuc_l = strip(split(split(replace(split(line,"=")[end],"\""=>""),"/")[end],"_")[1]) order = ifelse(nuc_l == parent.nuc.cnuc,true,false) end if occursin(tar_text1,line) || occursin(tar_text2,line) From b4fa2c9466cb53cbc09aaef2c2353b91195db95d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 1 Dec 2022 09:27:21 +0900 Subject: [PATCH 192/269] minor changes on contributing.md and betadecay.jl --- docs/src/contributing.md | 2 +- src/ShellModel/betadecay.jl | 5 ++--- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 60bd78e7..7f837ad5 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -84,7 +84,7 @@ Function to calculate the lowest ``n`` wavefunctions and overwrite results to ` - `ψ::WaveFunction` the wavefunction, see struct `WaveFunction` for more details. - `n::Int64` the number of states of interest. """ -function Show_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) +function Eval_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) # write your nice codes here end diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl index 99a14660..b26ccc28 100644 --- a/src/ShellModel/betadecay.jl +++ b/src/ShellModel/betadecay.jl @@ -57,7 +57,6 @@ function get_quenching_factors(qtype="") if qtype == "" || qtype == "SY" # S. Yoshida et al., PRC 97, 054321(2018). return quenching_factors(0.74,1.0,1.7,1.0,1.0,0.55) - #return quenching_factors(0.77,1.0,1.7,1.0,1.0,0.55) elseif qtype == "W" || qtype == "Warburton" # E. Warburton, J. Becker, B. Brown, and D. Millener, Ann. Phys. 187, 471 (1988). return quenching_factors(1.0,1.1,1.5,1.0,1.0,0.51) @@ -286,8 +285,8 @@ function read_bgtstrength_file!(fn::String,qfactors::quenching_factors,parent::k if occursin("parity =",line) prty = strip(split(line,"parity =")[end]) end - if occursin("N_EIGEN ",line) - n_eigen = parse(Int,split(split(line)[end],",")[1]) + if occursin("N_EIGEN",line) + n_eigen = parse(Int,split(split(line,"=")[end],",")[1]) end if !occursin("strength function ",line); continue; end tl = split(line) From 6201193b1356ab6453780cf69bad621aaeee6595 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 3 Dec 2022 18:21:35 +0900 Subject: [PATCH 193/269] update on ShellModel --- src/NuclearToolkit.jl | 4 +- src/ShellModel/lanczos_methods.jl | 11 ++- src/ShellModel/shellmodel_main.jl | 44 +++++---- src/ShellModel/trans_snt_msnt.jl | 152 ++++++++++++++++++++++++++++++ src/hartreefock.jl/io_input.jl | 2 +- 5 files changed, 189 insertions(+), 24 deletions(-) create mode 100644 src/ShellModel/trans_snt_msnt.jl diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 8beea5cd..0f33cbd8 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -57,12 +57,14 @@ include("ShellModel/input_int_snt.jl") include("ShellModel/eigenvector_continuation.jl") include("ShellModel/KSHELL.jl") include("ShellModel/betadecay.jl") +include("ShellModel/trans_snt_msnt.jl") +export read_smsnt export main_sm,samplerun_sm # from shellmodel. export prepEC,solveEC,solveEC_UQ # from eigenvector_continuation.jl export transit_main # from transit.jl export read_kshell_summary export eval_betadecay_from_kshell_log - +export main_trans_msnt end diff --git a/src/ShellModel/lanczos_methods.jl b/src/ShellModel/lanczos_methods.jl index 68529c9f..a3bee17e 100644 --- a/src/ShellModel/lanczos_methods.jl +++ b/src/ShellModel/lanczos_methods.jl @@ -3,7 +3,7 @@ function TRL(vks,uks,Tmat,k, SPEs,ppinfo,nninfo,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn, eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, - tdims,num_ev,num_history,lm,ls,en,tol,to,doubleLanczos=false) + tdims,num_ev,num_history,lm,ls,en,tol,to,doubleLanczos=false,checkorth=false) mdim = tdims[end] TF=[false] @@ -34,13 +34,14 @@ function TRL(vks,uks,Tmat,k, end talpha = dot(vk,vkp1) Tmat[it,it] = talpha - diagonalize_T!(it,num_ev,Tmat,en,num_history,TF,tol) + diagonalize_T!(it,num_ev,Tmat,en,num_history,TF,tol) + if it == mdim; TF[1]=true;end if TF[1];elit=it;break;end - svks = @views vks[1:it] + svks = @views vks[1:it] @timeit to "ReORTH" ReORTH(it,vkp1,svks) tbeta = sqrt(dot(vkp1,vkp1)) - tmp = 1.0/tbeta - vkp1 .*= tmp + vkp1 .*= 1.0/tbeta + if checkorth; Check_Orthogonality(it,vks,en); end Tmat[it+1,it] = tbeta; Tmat[it,it+1] = tbeta if doubleLanczos if tbeta < Jtol;TF[1]=true;elit=it;break;end diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index bb113221..d9ed260e 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -45,7 +45,7 @@ end """ main_sm(sntf,target_nuc,num_ev,target_J; - save_wav=false,q=1,is_block=false,is_show=false,num_history=3,lm=100,ls=20,tol=1.e-6, + save_wav=false,q=1,is_block=false,is_show=false,num_history=3,lm=100,ls=20,tol=1.e-8, in_wf="",mdimmode=false,calc_moment = false,gfactors = [1.0,0.0,5.586,-3.826],effcharge=[1.5,0.5]) Digonalize the model-space Hamiltonian @@ -64,7 +64,7 @@ Digonalize the model-space Hamiltonian - `save_wav=false` whether or not to save wavefunction file - `is_show = true` to show elapsed time & allocations - `lm = 100` number of Lanczos vectors to store -- `ls = 15` number of vectors to be used for Thick-Restart +- `ls = 20` number of vectors to be used for Thick-Restart - `tol= 1.e-8` tolerance for convergence check in the Lanczos method - `in_wf=""` path to initial w.f. (for preprocessing) - `mdimmode=false` `true` => calculate only the M-scheme dimension @@ -83,7 +83,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, Anum = parse(Int64, match(reg,target_nuc).match) lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) massformula = 1 - if 16<= Anum <= 40; massformula = 2;end + if 16 <= Anum <= 40; massformula = 2;end ## massformula=2: J. Blomqvist and A. Molinari, Nucl. Phys. A106, 545 (1968). ## we use this for the sd-shell nuclei hw, bpar = init_ho_by_mass(Anum,massformula) @@ -142,7 +142,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, en =[ [1.e+4 for j=1:num_ev] for i = 1:num_history] Rvecs = [ zeros(Float64,mdim) for i=1:num_ev] Tmat = zeros(Float64,lm,lm) - vks =[]; uks=[];itmin = 1; elit=1 + vks = Vector{Float64}[]; uks=Vector{Float64}[];itmin = 1; elit=1 doubleLanczos = false if tJ !=-1; doubleLanczos = true;end @@ -261,7 +261,7 @@ To read interaction file in ".snt" format. function readsmsnt(sntf,Anum) f = open(sntf,"r");tlines = readlines(f);close(f) lines = rm_comment(tlines) - line = lines[1] + line = lines[1] lp,ln,cp,cn = map(x->parse(Int,x),rm_nan(split(line," "))) p_sps = [zeros(Int64,4) for i=1:lp] n_sps = [zeros(Int64,4) for i=1:ln] @@ -329,7 +329,8 @@ end """ def_mstates(p_sps,n_sps) -to define the single particle states specified by m_z +to define the single particle states specified by `[n,l,j,tz,mz,p(n)idx]`. +The last elements `pidx` and `nidx` to represent original index of j states, [n,l,j,tz]. """ function def_mstates(p_sps,n_sps) mstates_p = Vector{Int64}[] ; mstates_n = Vector{Int64}[]; mz_p = Int64[]; mz_n = Int64[] @@ -426,7 +427,7 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, loff = loffs[vrank] vecs= [ [ [ false for i = 1:lp] for j=1:2], [ [ false for i = 1:ln] for j=1:2]] - blist = bit2b[] + blist=bit2b[] Vs=Float64[] @inbounds for (i,ME) in enumerate(TBMEs[vrank]) a,b,c,d,totJ,dummy = labels[vrank][i] @@ -474,7 +475,7 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, bV1[vrank] = blist V1[vrank] = Vs end - return bV1,V1 #bVpp,Vpp,bVnn,Vnn + return bV1,V1 end """ @@ -865,6 +866,19 @@ function ReORTH(it,vtarget,vks) return nothing end +function Check_Orthogonality(it::Int,vks,en) + print_vec("it = $it",en[1]) + svks = @views vks[1:it+1] + for i = 1:it+1 + for j = i:it+1 + tdot = dot(svks[i],svks[j]) + if (abs(tdot) > 1.e-10 && i != j) || (i==j && abs(1-tdot) > 1.e-10) + println("dot(",@sprintf("%3i",i),",",@sprintf("%3i",j),") = ",@sprintf("%15.4e",tdot)) + end + end + end + return nothing +end function myQR!(Q,R::FA2, d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} @@ -889,8 +903,7 @@ function myQR!(Q,R::FA2, return nothing end -function bl_QR!(Q,R::FA2, - d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} +function bl_QR!(Q,R::FA2,d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} R .= 0.0 @inbounds for j = 1:d2 q = @views Q[:,j] @@ -909,8 +922,7 @@ function bl_QR!(Q,R::FA2, return nothing end -function bisearch!(v::Array{Int64,1}, target::Int64, - ret::Array{Int64,1}) +function bisearch!(v::Array{Int64,1}, target::Int64,ret::Array{Int64,1}) hi = length(v); lo = 1 ret[2] = 1; ret[3]=length(v) @inbounds while ret[2] <= ret[3] @@ -927,8 +939,7 @@ function bisearch!(v::Array{Int64,1}, target::Int64, return nothing end -function bisearch_ord!(v::Array{Int64,1}, target::Int64, - ret::Array{Int64,1}) +function bisearch_ord!(v::Array{Int64,1}, target::Int64, ret::Array{Int64,1}) ret[3] = length(v); ret[2] = 1 @inbounds while ret[2] <= ret[3] ret[1] = div(ret[2]+ret[3],2) @@ -948,7 +959,7 @@ function func_j(j1::I,j2::I,m1::I,m2::I) where{I<:Int64} sqrt( (0.5*j1*(0.5*j1+1.0)-0.5*m1*(0.5*m1-1.0))*(0.5*j2*(0.5*j2+1.0)-0.5*m2*(0.5*m2+1.0)) ) end -function J_from_JJ1(JJ,tol=1.e-6) +function J_from_JJ1(JJ,tol=1.e-8) for J = 0:100 ## ad hoc J<=50 hJ = 0.5*J if abs(hJ*(hJ+1.0)-JJ) ".msnt"),"w") + println(io,"!snt:$fn") + println(io,"!totalM = $Mtot") + write_msnt_sps_spe(io,p_sps,n_sps,mstates_p, mstates_n,SPEs) + write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) + close(io) + return nothing +end + +struct ket_abJ + a::Int64 + b::Int64 + J::Int64 +end + +function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) + lp = length(p_sps) + lpm = length(mstates_p) + m_sps = vcat(mstates_p,mstates_n) + allSPEs = vcat(SPEs[1],SPEs[2]) + dict_msps2sps = Dict{Int64,Int64}() + for (idx,tmp) in enumerate(mstates_p) + dict_msps2sps[idx] = tmp[end] + end + for (idx,tmp) in enumerate(mstates_n) + dict_msps2sps[idx+lpm] = tmp[end] + lp + end + + dictTBMEs = Dict{Vector{Int64},Float64}() + for (i,tkey) in enumerate(olabels) + a,b,c,d,J,oidx = tkey + dictTBMEs[[a,b,c,d,J]] = oTBMEs[i] + dictTBMEs[[c,d,a,b,J]] = oTBMEs[i] + end + + kets = [ ket_abJ[ ] for pnrank=1:3] + for pnrank = 1:3 + ctxt = "pp:" + if pnrank==2; ctxt = "pn:";end + if pnrank==3; ctxt = "nn:";end + msps_a = ifelse(pnrank<=2,mstates_p,mstates_n) + msps_b = ifelse(pnrank>=2,mstates_n,mstates_p) + ofst_a = ifelse(pnrank<=2,0,lpm) + ofst_b = ifelse(pnrank>=2,lpm,0) + for (ia,a) in enumerate(msps_a) + na,la,ja,tza,mza,idx_a = a + ia += ofst_a + for (ib,b) in enumerate(msps_b) + ib += ofst_b + if ia > ib; continue;end + nb,lb,jb,tzb,mzb,idx_b = b + if Mtot != mza + mzb; continue;end + Tz = tza + tzb + for J = abs(div(ja-jb,2)):div(ja+jb,2) + if pnrank % 2 == 1 && J % 2 == 1; continue; end + push!(kets[pnrank],ket_abJ(ia,ib,J)) + end + end + end + dim = length(kets[pnrank]) + mat = zeros(Float64,dim,dim) + idxs = [ Int64[ ] for J =0:10] + for (idx_bra,bra) in enumerate(kets[pnrank]) + a = bra.a + b = bra.b + sps_a = dict_msps2sps[a] + sps_b = dict_msps2sps[b] + ja,ma = m_sps[a][3:2:5] + jb,mb = m_sps[b][3:2:5] + Jbra = bra.J + push!(idxs[Jbra+1],idx_bra) + for (idx_ket,ket) in enumerate(kets[pnrank]) + if idx_bra > idx_ket; continue;end + c = ket.a + d = ket.b + sps_c = dict_msps2sps[c] + sps_d = dict_msps2sps[d] + jc,mc = m_sps[c][3:2:5] + jd,md = m_sps[d][3:2:5] + Jket = ket.J + if Jbra != Jket; continue;end + tbme = dictTBMEs[ [sps_a,sps_b,sps_c,sps_d,Jket] ] + CG1 = clebschgordan(Float64,ja//2,ma//2,jb//2,mb//2, Jket, Mtot) + CG2 = clebschgordan(Float64,jc//2,mc//2,jd//2,md//2, Jket, Mtot) + tbme_M = tbme * sqrt( (1.0+deltaf(sps_a,sps_b)) *(1.0+deltaf(sps_c,sps_d)) ) * CG1 * CG2 + println(io, ctxt, @sprintf("%5i",a),@sprintf("%5i",b),@sprintf("%5i",c),@sprintf("%5i",d), @sprintf("%5i",Jket), @sprintf("%15.6f",tbme_M)) + mat[idx_bra,idx_ket] = mat[idx_ket,idx_bra] = tbme_M + end + end + if pnrank == 2 + for J = 0:10 + idx = idxs[J+1] + if length(idx) == 0; continue; end + submat = mat[idx,idx] + evals,evecs = eigen(submat) + println("J $J ") + for nn = 1:length(evals) + if abs(evals[nn]) < 1.e-12; continue;end + println(@sprintf("%15.6f", evals[nn]) ) + # vec = evecs[:,nn] + # E1b = 0.0 + # for tmp in idx + # tket = kets[pnrank][tmp] + # a = dict_msps2sps[tket.a] + # b = dict_msps2sps[tket.b] + # E1b += (allSPEs[a] + allSPEs[b]) + # end + # E = E1b + evals[nn] + # println("E1b ", @sprintf("%15.6f",E1b), " E ",@sprintf("%15.6f",E)) + end + end + end + end + return nothing +end + +function main_trans_msnt(fn,target_nuc,target_Js=[]) + Anum = parse(Int64, match(reg,target_nuc).match) + Mtot = 0;if Anum % 2 != 0; Mtot = 1;end + if Anum % 2 != Mtot % 2 + @error "invalid target_Js = $target_Js" + end + if length(target_Js) > 0 + Mtot = minimum(target_Js) + tJ=target_Js[1] + eval_jj = 0.5*tJ*(tJ/2+1) + end + lp,ln,cp,cn,massop,Aref,p,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(fn,Anum) + + target_el = replace.(target_nuc, string(Anum)=>"") + Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) + mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) + trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) +end \ No newline at end of file diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index e7d410d8..fa348fa9 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -85,7 +85,7 @@ function rm_comment(lines) nlines = [] for line in lines line = strip(line) - if length(line)>1 + if length(line) > 0 if startswith(line,"!") continue end From 29a6d9ee22856ac9cc099adfb3f4bea780b03bbe Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sat, 3 Dec 2022 09:26:24 +0000 Subject: [PATCH 194/269] Update log_sample_script.txt --- example/log_sample_script.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 9e2f0544..8f37535c 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -282,6 +282,6 @@ Starting VS-IMSRG flow Operator:Rp2 HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 IMSRG point proton radius 2.091495 charge radius 2.249990 - Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, -1.0, -1.0] En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From 1d17bef0c0b2a2cd77337abf48e0d2543eec8afe Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 15:52:26 +0900 Subject: [PATCH 195/269] add functions to calculate local 3NF --- .github/workflows/CI.yml | 1 + docs/src/index.md | 9 +- sample_3nf.jl | 6 + src/IMSRG.jl/imsrg_util.jl | 8 - src/NuclearToolkit.jl | 2 + src/ShellModel/lanczos_methods.jl | 3 +- src/ShellModel/shellmodel_main.jl | 135 ++- src/ShellModel/trans_snt_msnt.jl | 116 ++- src/chiEFTint/angmom_algebra.jl | 248 +++-- src/chiEFTint/dict_LECs.jl | 5 +- src/chiEFTint/main_chiEFTint.jl | 8 + src/chiEFTint/struct_const_io.jl | 9 +- src/chiEFTint/threebody_Jacobi.jl | 148 +++ src/chiEFTint/threebody_JacobiHO.jl | 1360 +++++++++++++++++++++++++++ src/chiEFTint/threebodyforce.jl | 685 ++++++++------ src/genuine3NF.jl | 51 + src/hartreefock.jl/def_struct.jl | 6 +- src/hartreefock.jl/io_input.jl | 9 - src/norm.dat | 23 + 19 files changed, 2361 insertions(+), 471 deletions(-) create mode 100644 sample_3nf.jl create mode 100644 src/chiEFTint/threebody_Jacobi.jl create mode 100644 src/chiEFTint/threebody_JacobiHO.jl create mode 100644 src/genuine3NF.jl create mode 100644 src/norm.dat diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f5df01e2..e5d6b0b7 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -51,6 +51,7 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 + - run: sudo apt-get update - name: Setup MPI uses: mpi4py/setup-mpi@v1 with: diff --git a/docs/src/index.md b/docs/src/index.md index ce218749..d591c5a1 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -17,10 +17,11 @@ You can try the package in the following ways: `$ julia -t 8 example/sample_script.jl` - This performs: - - calculation of NN potential from Chiral EFT - - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - - shell-model calculations with the effective interaction derived by VS-IMSRG + This performs: + - calculation of NN potential from Chiral EFT + - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it + - shell-model calculations with the effective interaction derived by VS-IMSRG + An expected results using the latest dev branch can be found [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/develop/example/log_sample_script.txt). * Try sample codes in [HowToUse](howtouse) page. diff --git a/sample_3nf.jl b/sample_3nf.jl new file mode 100644 index 00000000..56db42ea --- /dev/null +++ b/sample_3nf.jl @@ -0,0 +1,6 @@ +include("src/genuine3NF.jl") +using .genuine3NF + +#make_chiEFTint(;is_show=true) + +test3NF() \ No newline at end of file diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index c5587f21..0133f330 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -559,14 +559,6 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j return nothing end -function get_nkey_from_key6j(tkey;ofst_unit=1000) - nkey = tkey[1] + tkey[2] * ofst_unit + tkey[3] * ofst_unit^2 + tkey[4] * ofst_unit^3 + tkey[5] * ofst_unit^4 - return nkey -end -function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) - return ji + jj*ofst_unit + jk * ofst_unit^2+ jl* ofst_unit^3 + Jp * ofst_unit^4 -end - function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dict6j, core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") Chan2b = Chan2bD.Chan2b diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 0f33cbd8..fa917bb0 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -27,6 +27,8 @@ include("chiEFTint/calibration.jl") include("chiEFTint/valence.jl") include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") +include("chiEFTint/threebody_Jacobi.jl") +include("chiEFTint/threebody_JacobiHO.jl") include("chiEFTint/matter.jl") include("chiEFTint/nn_sampling.jl") export make_chiEFTint diff --git a/src/ShellModel/lanczos_methods.jl b/src/ShellModel/lanczos_methods.jl index a3bee17e..6f10528b 100644 --- a/src/ShellModel/lanczos_methods.jl +++ b/src/ShellModel/lanczos_methods.jl @@ -218,8 +218,7 @@ function diagonalize_T!(k::Int64,num_ev::Int64, en::Array{Array{Float64,1}}, num_history::Int64, TF::Array{Bool,1}, - tol::Float64) where{FA<:Array{Float64,1}, - FA2<:Array{Float64,2}} + tol::Float64) for ith = num_history:-1:2 en[ith] .= en[ith-1] end diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index d9ed260e..466f591c 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -46,7 +46,7 @@ end """ main_sm(sntf,target_nuc,num_ev,target_J; save_wav=false,q=1,is_block=false,is_show=false,num_history=3,lm=100,ls=20,tol=1.e-8, - in_wf="",mdimmode=false,calc_moment = false,gfactors = [1.0,0.0,5.586,-3.826],effcharge=[1.5,0.5]) + in_wf="",mdimmode=false,calc_moment=false, visualize_occ=false, gfactors=[1.0,0.0,5.586,-3.826],effcharge=[1.5,0.5]) Digonalize the model-space Hamiltonian @@ -69,6 +69,7 @@ Digonalize the model-space Hamiltonian - `in_wf=""` path to initial w.f. (for preprocessing) - `mdimmode=false` `true` => calculate only the M-scheme dimension - `calc_moment=false` `true` => calculate mu&Q moments +- `visualize_occ=false` `true` => visualize all configurations to be considered - `gfactors=[1.0,0.0,5.586,-3.826]` angular momentum and spin g-factors - `effcgarge=[1.5,0.5]` effective charges """ @@ -76,7 +77,9 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, q=1,is_block=false,is_show=false, num_history=3,lm=100,ls=20,tol=1.e-8, in_wf="",mdimmode=false, + print_evec=false, calc_moment = false, + visualize_occ = false, gfactors = [1.0,0.0,5.586,-3.826], effcharge=[1.5,0.5]) to = TimerOutput() @@ -103,10 +106,10 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,mstates_p,mz_p,vp, n_sps,mstates_n,mz_n,vn,Mtot) lblock=length(pbits) - mdim = tdims[end]; if mdim==0;exit();end - + mdim = tdims[end]; if mdim==0;exit();end mdim_print(target_nuc,Z,N,cp,cn,vp,vn,mdim,tJ) if mdimmode; return nothing;end + if visualize_occ; visualize_configurations(mstates_p,mstates_n,pbits,nbits,mdim); end @timeit to "prep. 1bjumps" begin ## bit representation of Hamiltonian operators @@ -211,6 +214,14 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, Jidxs,oPP,oNN,oPNu,oPNd) Js[nth] += dot(Rv,vt) end + + if print_evec + print("\n") + for (nth,Rv) in enumerate(Rvecs) + print_vec("nth = "*@sprintf("%4i",nth),Rv;long=true) + end + end + totJs = J_from_JJ1.(Js) #println("totJs $totJs") tx_mom ="" @@ -646,10 +657,11 @@ function occ(p_sps::Array{Array{Int64,1}}, for ith = 1:length(possidxs) ni,nj = possidxs[ith] Mp = Mps[ni]; Mn = Mns[nj] - if Mp + Mn != Mtot;println("warn");end + if Mp + Mn != Mtot;@error "something wrong in occ func" ;end for i = 1:pDim Mcount!(lp,mzp,occs_p[i],Mret) - if Mp != Mret[1]; continue;end + if Mp != Mret[1]; continue;end + pbit =bitarr_to_int(occs_p[i]) push!(pbits[ith], bitarr_to_int(occs_p[i])) count_jocc!(p_sps,mstates_p,occs_p[i],tocc_p_j) push!(occ_p_j[ith],copy(tocc_p_j)) @@ -959,7 +971,7 @@ function func_j(j1::I,j2::I,m1::I,m2::I) where{I<:Int64} sqrt( (0.5*j1*(0.5*j1+1.0)-0.5*m1*(0.5*m1-1.0))*(0.5*j2*(0.5*j2+1.0)-0.5*m2*(0.5*m2+1.0)) ) end -function J_from_JJ1(JJ,tol=1.e-8) +function J_from_JJ1(JJ,tol=1.e-6) for J = 0:100 ## ad hoc J<=50 hJ = 0.5*J if abs(hJ*(hJ+1.0)-JJ) mdim_max + println("You are trying to execute `visualize_configurations`` for Dim.= $(mdim)!") + println("Are you sure?(y/n, default:n)") + s = readline( ) + if s != "y" + println("skiped!") + return nothing + end + end + println("") + nth = 0 + nblock = length(pbits) + occ_obj = make_occ_obj(mstates_p,mstates_n) + for block = 1:nblock + t_pbits = pbits[block] + t_nbits = nbits[block] + for pbit in t_pbits + for nbit in t_nbits + nth += 1 + nth_txt = nth + if mdim > mdim_max + println("config: ",nth_txt) + else + println("config: ",@sprintf("%4i",nth)) + end + update_occ_obj!(occ_obj,pbit,nbit) + get_occstring(occ_obj,mstates_p,mstates_n) + end + end + end + return nothing +end \ No newline at end of file diff --git a/src/ShellModel/trans_snt_msnt.jl b/src/ShellModel/trans_snt_msnt.jl index 2844a785..5d708737 100644 --- a/src/ShellModel/trans_snt_msnt.jl +++ b/src/ShellModel/trans_snt_msnt.jl @@ -1,4 +1,15 @@ -function write_msnt_sps_spe(io,p_sps,n_sps,mstates_p,mstates_n,SPEs) + +function make_dict_convention(similar_to_prevwork::Bool) + dict_sps = Dict{Int64,Int64}() + if similar_to_prevwork + p_sps,n_sps + else + dict_sps[i] + end + return dict_sps +end + +function write_msnt_sps_spe(io,p_sps,n_sps,mstates_p,mstates_n,SPEs,similar_to_prevwork) println(io, "!single particle space and SPEs") println(io, "!num n l j tz mz SPE(MeV)") ii = 0 @@ -9,18 +20,18 @@ function write_msnt_sps_spe(io,p_sps,n_sps,mstates_p,mstates_n,SPEs) for i = 1:length(msps) n,l,j,tz,mz,idx = msps[i] ii += 1 - println(io,@sprintf("%4i",ii),@sprintf("%4i",n), @sprintf("%4i",l), @sprintf("%4i",j), @sprintf("%4i",tz), @sprintf("%5i",mz),@sprintf("%15.6f",SPE[idx])) + qbit_idx = ifelse(similar_to_prevwork,ii-1,ii) + println(io,@sprintf("%4i",qbit_idx),@sprintf("%4i",n), @sprintf("%4i",l), @sprintf("%4i",j), @sprintf("%4i",tz), @sprintf("%5i",mz),@sprintf("%15.6f",SPE[idx])) end end return nothing end -function trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) +function trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) io = open(replace(fn,".snt"=>".msnt"),"w") - println(io,"!snt:$fn") - println(io,"!totalM = $Mtot") - write_msnt_sps_spe(io,p_sps,n_sps,mstates_p, mstates_n,SPEs) - write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) + println(io,"!snt:$(fn)\n!") + write_msnt_sps_spe(io,p_sps,n_sps,mstates_p,mstates_n,SPEs,similar_to_prevwork) + write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) close(io) return nothing end @@ -31,7 +42,7 @@ struct ket_abJ J::Int64 end -function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) +function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) lp = length(p_sps) lpm = length(mstates_p) m_sps = vcat(mstates_p,mstates_n) @@ -53,9 +64,10 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o kets = [ ket_abJ[ ] for pnrank=1:3] for pnrank = 1:3 - ctxt = "pp:" - if pnrank==2; ctxt = "pn:";end - if pnrank==3; ctxt = "nn:";end + ctxt = "!Vpp:" + if pnrank==2; ctxt = "!Vpn:";end + if pnrank==3; ctxt = "!Vnn:";end + println(io,ctxt) msps_a = ifelse(pnrank<=2,mstates_p,mstates_n) msps_b = ifelse(pnrank>=2,mstates_n,mstates_p) ofst_a = ifelse(pnrank<=2,0,lpm) @@ -65,9 +77,8 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o ia += ofst_a for (ib,b) in enumerate(msps_b) ib += ofst_b - if ia > ib; continue;end + if ia >= ib; continue;end nb,lb,jb,tzb,mzb,idx_b = b - if Mtot != mza + mzb; continue;end Tz = tza + tzb for J = abs(div(ja-jb,2)):div(ja+jb,2) if pnrank % 2 == 1 && J % 2 == 1; continue; end @@ -80,59 +91,74 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o idxs = [ Int64[ ] for J =0:10] for (idx_bra,bra) in enumerate(kets[pnrank]) a = bra.a - b = bra.b + b = bra.b + qbit_a = a + ifelse(similar_to_prevwork,-1,0) + qbit_b = b + ifelse(similar_to_prevwork,-1,0) sps_a = dict_msps2sps[a] sps_b = dict_msps2sps[b] ja,ma = m_sps[a][3:2:5] jb,mb = m_sps[b][3:2:5] Jbra = bra.J - push!(idxs[Jbra+1],idx_bra) + if ma + mb == Mtot; push!(idxs[Jbra+1],idx_bra);end for (idx_ket,ket) in enumerate(kets[pnrank]) if idx_bra > idx_ket; continue;end c = ket.a d = ket.b + qbit_c = c + ifelse(similar_to_prevwork,-1,0) + qbit_d = d + ifelse(similar_to_prevwork,-1,0) sps_c = dict_msps2sps[c] sps_d = dict_msps2sps[d] jc,mc = m_sps[c][3:2:5] jd,md = m_sps[d][3:2:5] Jket = ket.J + if ma + mb - mc - md != 0; continue; end if Jbra != Jket; continue;end + if abs(ma+mb) > 2*Jket;continue;end tbme = dictTBMEs[ [sps_a,sps_b,sps_c,sps_d,Jket] ] - CG1 = clebschgordan(Float64,ja//2,ma//2,jb//2,mb//2, Jket, Mtot) - CG2 = clebschgordan(Float64,jc//2,mc//2,jd//2,md//2, Jket, Mtot) + CG1 = clebschgordan(Float64,ja//2,ma//2,jb//2,mb//2, Jket, div(ma+mb,2)) + CG2 = clebschgordan(Float64,jc//2,mc//2,jd//2,md//2, Jket, div(mc+md,2)) tbme_M = tbme * sqrt( (1.0+deltaf(sps_a,sps_b)) *(1.0+deltaf(sps_c,sps_d)) ) * CG1 * CG2 - println(io, ctxt, @sprintf("%5i",a),@sprintf("%5i",b),@sprintf("%5i",c),@sprintf("%5i",d), @sprintf("%5i",Jket), @sprintf("%15.6f",tbme_M)) - mat[idx_bra,idx_ket] = mat[idx_ket,idx_bra] = tbme_M - end - end - if pnrank == 2 - for J = 0:10 - idx = idxs[J+1] - if length(idx) == 0; continue; end - submat = mat[idx,idx] - evals,evecs = eigen(submat) - println("J $J ") - for nn = 1:length(evals) - if abs(evals[nn]) < 1.e-12; continue;end - println(@sprintf("%15.6f", evals[nn]) ) - # vec = evecs[:,nn] - # E1b = 0.0 - # for tmp in idx - # tket = kets[pnrank][tmp] - # a = dict_msps2sps[tket.a] - # b = dict_msps2sps[tket.b] - # E1b += (allSPEs[a] + allSPEs[b]) - # end - # E = E1b + evals[nn] - # println("E1b ", @sprintf("%15.6f",E1b), " E ",@sprintf("%15.6f",E)) - end + if abs(tbme_M) < 1.e-9; continue;end + SPE_a = allSPEs[sps_a] + SPE_b = allSPEs[sps_b] + e1b = ifelse(a==c && b==d,SPE_a+SPE_b,0.0) + mat[idx_bra,idx_ket] = mat[idx_ket,idx_bra] = e1b + tbme_M + println(io, @sprintf("%5i",qbit_a),@sprintf("%5i",qbit_b), + @sprintf("%5i",qbit_c),@sprintf("%5i",qbit_d), @sprintf("%5i",Jket), @sprintf("%15.6f",tbme_M)) end end + # if true && pnrank == 2 # Li6 + # #for J = 0:10 + # for J = 2:3 + # idx = idxs[J+1] + # if length(idx) == 0; continue; end + # submat = mat[idx,idx] + # evals,evecs = eigen(submat) + # println("J $J idx $idx") + # for nn = 1:length(idx) + # ket = kets[pnrank][idx[nn]] + # M = m_sps[ket.a][5] + m_sps[ket.b][5] + # print("|$(ket.a) $(ket.b);M=$M> ") + # end + # print("\n") + # for nn = 1:length(idx) + # print_vec("", submat[nn,:]) + # end + # for nn = 1:length(evals) + # if abs(evals[nn]) < 1.e-12; continue;end + # vec = evecs[:,nn] + # print_vec(" E "*@sprintf("%15.6f",evals[nn]), vec) + # end + # end + # end end return nothing end -function main_trans_msnt(fn,target_nuc,target_Js=[]) +""" +if `similar_to_prevwork == true`, indices for qbit starts from 0 and protons have tz = 1, which is opposite to the convensiton used in many-body methods in NuclearToolkit.jl. +""" +function main_trans_msnt(fn,target_nuc,target_Js=[];similar_to_prevwork=false) Anum = parse(Int64, match(reg,target_nuc).match) Mtot = 0;if Anum % 2 != 0; Mtot = 1;end if Anum % 2 != Mtot % 2 @@ -148,5 +174,5 @@ function main_trans_msnt(fn,target_nuc,target_Js=[]) target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) - trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs) -end \ No newline at end of file + trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) +end diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 6b3bfec9..a7f989f4 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -378,9 +378,9 @@ function Ghob(e1, l1, ea, la, eb, lb,dtri,dcgm0,keycg;to=nothing) keycg[3] = l1 cg = 0.0 if la <= lb - keycg[1] = la; keycg[2] = lb; cg = dcgm0[keycg] + tkey = get_nkey3(la,lb,l1); cg = dcgm0[tkey] else - keycg[1] = lb; keycg[2] = la; cg = dcgm0[keycg] *( (-1)^(la+lb-l1)) + tkey = get_nkey3(lb,la,l1); cg = dcgm0[tkey] *( (-1)^(la+lb-l1)) end r = cg * sqrt( (2.0*la + 1.0) * (2.0*lb + 1.0) ) keycg[1]=e1-l1; keycg[2]=ea-la; keycg[3]=eb-lb; r *= sqrt( dtri[keycg] ) @@ -400,7 +400,6 @@ function trinomial(n1,na,nb) end function tri_check(ja,jb,jc) - TF= true if ja+jb < jc ; return false;end if jb+jc < ja ; return false;end if jc+ja < jb ; return false;end @@ -455,7 +454,7 @@ function HObracket(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64,dWs,tkey9j,di tmp = ((-d)^ed) * t tmp *= t9j tmp *= Ghob(e1, l1, ea, la, eb, lb, dtri, dcgm0, keycg) - tmp *= Ghob(e2, l2, ec, lc, ed, ld, dtri, dcgm0, keycg) + tmp *= Ghob(e2, l2, ec, lc, ed, ld, dtri, dcgm0, keycg) tmp *= Ghob(ee, ll, ea, la, ec, lc, dtri, dcgm0, keycg) tmp *= Ghob(er, lr, eb, lb, ed, ld, dtri, dcgm0, keycg) r += tmp @@ -672,11 +671,11 @@ Note that div(j,2)+1 will be used as idx for ja&jb. The same can be said for HOBs HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) """ -function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) +function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0,mode3n=false,N3max=0) emax = ifelse(emax_calc!=0,emax_calc,params.emax) Nnmax = params.Nnmax - Nmax = max(2*emax,Nnmax) - if emax >= 10; Nmax = Nnmax + 10;end + Nmax = max(2*N3max,max(2*emax,Nnmax)) + #if emax >= 10; Nmax += 10;end Jmax = jmax2 = 2*emax + 1 Lmax = Jmax + 1 lmax = emax + 1 @@ -694,7 +693,7 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end ### CG coeff for special case Nmax2 = Nmax*2 - dcgm0 = Dict{Vector{Int64},Float64}() + dcgm0 = Dict{Int64,Float64}() hitCG = 0 for l = 0:Nmax2 for l1 = 0:Nmax2 @@ -702,8 +701,8 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) if !tri_check(l1,l2,l);continue;end if l1 > l2;continue;end key = zeros(Int64,3) - key[1] = l1; key[2]=l2; key[3]=l - dcgm0[key] = CGm0(l1,l2,l) + tkey = get_nkey3(l1,l2,l) + dcgm0[tkey] = CGm0(l1,l2,l) hitCG +=1 end end @@ -742,82 +741,13 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) end end end - num9j = sum(num9js) + num9j = sum(num9js) ### Calc. HObrackets - # To reduce total number of HOBs stored, 2n_i+l_i > 2n_j+l_j case is not considered - # sed order n_ab,N_ab,lam_ab,Lam_ab,Lab+1,nb+1,na+1,lb+1 or N_ab,n_ab,Lam_ab,lam_ab,Lab+1,na+1,nb+1,la+1 - #new (faster, but more memory greedy) - @timeit to "HOB" begin - HOBs = Dict{Int64, Dict{Int64,Float64}}() - HOBkeys = Dict{Int64,Vector{Int64}}() - n1keys = Int64[] - hit = 0 - dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] - arr9j = [ zeros(Int64,9) for i=1:nthreads()] - for N=0:e2max - for n = 0:e2max-N - Lam_max = e2max-2*N-2*n - for Lam = 0:Lam_max - lam_max = Lam_max-Lam - for lam = 0:lam_max - e2 = 2*N+Lam + 2*n+lam - nkey1 = get_nkey_from_key6j(N,n,Lam,lam,0) - defined = get(HOBs,nkey1,false) - if defined == false - HOBs[nkey1] = Dict{Int64,Float64}() - HOBkeys[nkey1] = Int64[] - push!(n1keys,nkey1) - end - for L = abs(Lam-lam):Lam+lam - for n1=0:div(e2,2) - for n2 = 0:div(e2,2)-n1 - l1max = e2-2*n1-2*n2 - for l1 = 0:l1max - l2 = e2-2*n1-2*n2-l1 - e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 - if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end - if (l1+l2+lam+Lam)%2 > 0;continue;end - if !tri_check(l1,l2,L);continue;end - nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) - push!(HOBkeys[nkey1],nkey2) - hit += 1 - end - end - end - end - end - end - end - end - @timeit to "prep9jHOB" @threads for L = 0:e2max - targetdict = dict9j_HOB[L+1] - tkey9j = arr9j[threadid()] - for N=0:e2max-L - for n = 0:e2max-N - Lam_max = e2max-2*N-2*n - for Lam = 0:Lam_max - lam_max = Lam_max-Lam - for lam = 0:lam_max - e2 = 2*N+Lam + 2*n+lam - for n1=0:div(e2,2) - for n2 = 0:div(e2,2)-n1 - l1max = e2-2*n1-2*n2 - for l1 = 0:l1max - l2 = e2-2*n1-2*n2-l1 - if l1 > l2;continue;end - if (l1+l2+lam+Lam)%2 > 0;continue;end - if !tri_check(l1,l2,L);continue;end - prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) - end - end - end - end - end - end - end - end - tkeys = [ zeros(Int64,4) for i=1:nthreads()] + Nmax_in = ifelse(mode3n,N3max,e2max) + HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit = def_dict_key_9j(Nmax_in,d6j_int,to) + tkeys = [ zeros(Int64,4) for i=1:nthreads()] + if !mode3n @threads for i in eachindex(n1keys) nkey1 = n1keys[i] tkey = tkeys[threadid()] @@ -833,12 +763,88 @@ function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) targetdict[nkey2] = tHOB end end - end + end println(io,"@emax $emax ","hitCG $hitCG dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", " HOB ($hit) <",@sprintf("%7.2f",Base.summarysize(HOBs)/1024/1024), " MB") dWS = nothing; dcgm0 =nothing; dtri=nothing - return dict9j,HOBs + if mode3n + return nine_j_stuff(dict9j_HOB,arr9j) + else + return dict9j,HOBs + end +end + +function def_dict_key_9j(e2max,d6j_int,to) + HOBs = Dict{Int64, Dict{Int64,Float64}}() + HOBkeys = Dict{Int64,Vector{Int64}}() + n1keys = Int64[] + hit = 0 + dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] + arr9j = [ zeros(Int64,9) for i=1:nthreads()] + for N=0:e2max + for n = 0:e2max-N + Lam_max = e2max-2*N-2*n + for Lam = 0:Lam_max + lam_max = Lam_max-Lam + for lam = 0:lam_max + e2 = 2*N+Lam + 2*n+lam + nkey1 = get_nkey_from_key6j(N,n,Lam,lam,0) + defined = get(HOBs,nkey1,false) + if defined == false + HOBs[nkey1] = Dict{Int64,Float64}() + HOBkeys[nkey1] = Int64[] + push!(n1keys,nkey1) + end + for L = abs(Lam-lam):Lam+lam + for n1=0:div(e2,2) + for n2 = 0:div(e2,2)-n1 + l1max = e2-2*n1-2*n2 + for l1 = 0:l1max + l2 = e2-2*n1-2*n2-l1 + e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 + if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end + if (l1+l2+lam+Lam)%2 > 0;continue;end + if !tri_check(l1,l2,L);continue;end + nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) + push!(HOBkeys[nkey1],nkey2) + hit += 1 + end + end + end + end + end + end + end + end + @threads for L = 0:e2max + targetdict = dict9j_HOB[L+1] + tkey9j = arr9j[threadid()] + for N=0:e2max-L + for n = 0:e2max-N + Lam_max = e2max-2*N-2*n + for Lam = 0:Lam_max + lam_max = Lam_max-Lam + for lam = 0:lam_max + e2 = 2*N+Lam + 2*n+lam + for n1=0:div(e2,2) + for n2 = 0:div(e2,2)-n1 + l1max = e2-2*n1-2*n2 + for l1 = 0:l1max + l2 = e2-2*n1-2*n2-l1 + if l1 > l2;continue;end + if (l1+l2+lam+Lam)%2 > 0;continue;end + if !tri_check(l1,l2,L);continue;end + prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) + end + end + end + end + end + end + end + end + return HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit end function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB) @@ -1171,3 +1177,73 @@ function PreCalc6j(emax::Int,only_halfinteger=false) end return d6j,d6j_nabla,d6j_int end + +function PreCalc6j_3NF(N3max,jmax3) + Jmax = N3max + int_jmax = Jmax + d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] + for totJ = 0:Jmax + tdict = d6j_int[totJ+1] + for j1 = 0:int_jmax + for j2 = j1:int_jmax + if !tri_check(j1,j2,totJ);continue;end + for Jp = totJ:Jmax + for j3 = 0:int_jmax + if !tri_check(j2,j3,Jp);continue;end + for j4 = 0:int_jmax + if !tri_check(j3,j4,totJ);continue;end + if !tri_check(j1,j4,Jp);continue;end + t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) + nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) + tdict[nkey] = t6j + end + end + end + end + end + end + # {1/2 1/2 T(S); t t' T'=1} + d6j_dot = Dict{Int64,Dict{Int64,Float64}}() + Tp = 1 + for T = 1:2:3 + d6j_dot[T] = Dict{Int64,Float64}() + tdict = d6j_dot[T] + for t = 0:1 + for tp = 0:1 + t6j = wigner6j(Float64,t,tp,Tp,1//2,1//2,T//2) + tkey = get_nkey2(t,tp) + tdict[tkey] = t6j + end + end + end + return d6j_dot,d6j_int +end + +function get_nkey2(i,j;ofst=10^3) + return i + j * ofst +end + +function get_nkey3(i,j,k;ofst=10^3) + return i + ofst * j + ofst^2 * k +end + +function get_nkey4(i,j,k,l;ofst=10^3) + return i + ofst * j + ofst^2 * k + ofst^3 * l +end + +function get_nkey_from_key6j(tkey;ofst_unit=1000) + nkey = tkey[1] + tkey[2] * ofst_unit + tkey[3] * ofst_unit^2 + tkey[4] * ofst_unit^3 + tkey[5] * ofst_unit^4 + return nkey +end +function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) + return ji + jj*ofst_unit + jk * ofst_unit^2+ jl* ofst_unit^3 + Jp * ofst_unit^4 +end + +""" + get_nkey_from_abcdarr(tkey;ofst=1000) + +To get integer key from an Int array (with length greater than equal 4) +""" +function get_nkey_from_abcdarr(tkey;ofst=1000) + return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 +end diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index e84cb0bb..7c9ba6fe 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -59,8 +59,9 @@ function dict_em500n3lo() dLECs["ct1_NNLO"] = -0.804 dLECs["ct3_NNLO"] = -2.828 dLECs["ct4_NNLO"] = 4.811 - dLECs["cD"] = 0.545 - dLECs["cE"] = -0.044 + dLECs["cD"] = 0.000 + dLECs["cE"] = 0.0 + ## N3LO GeV^-2 dLECs["d12"] = 3.06 dLECs["d3"] = -3.27 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index b85f5a38..5e1d38cb 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -448,6 +448,14 @@ function Rnl_all_ab(chiEFTobj,lmax_in,br,n_mesh,xr_fm) return Rnl end +""" +simply calculate ``R_{nl}(p,b) = \\sqrt{ \\frac{2 n! b^3}{\\Gamma(n+l+3/2)} (pb)^l e^{-p^2b^2/2} L^{l+1/2}_{n}(p^2b^2) }`` +""" +function single_Rnl(p,b,n,l) + pb = p*b + return sqrt(2.0*factorial(n) * b^3 / gamma(n+l+3/2)) * (pb^l) *exp(-0.5*pb^2) * genLaguerre(n,l+1//2,pb^2) +end + """ prepare_2b_pw_states(;io=stdout) diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 7f8a7ec6..2ab0bf9b 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -701,14 +701,17 @@ end function to print float vectors more readable. This is usuful for debug. """ -function print_vec(s,v,io=stdout;ine=false) +function print_vec(s,v,io=stdout;ine=false,long=false) s *= " " for i = 1:length(v) if ine s *= @sprintf "%9.1e" v[i] else - s *= @sprintf "%10.4f" v[i] - #s *= @sprintf "%25.15f" v[i] + if long + s *= @sprintf "%15.8f" v[i] + else + s *= @sprintf "%10.4f" v[i] + end end end println(io,s) diff --git a/src/chiEFTint/threebody_Jacobi.jl b/src/chiEFTint/threebody_Jacobi.jl new file mode 100644 index 00000000..e994a2ca --- /dev/null +++ b/src/chiEFTint/threebody_Jacobi.jl @@ -0,0 +1,148 @@ +function Calc_3NF_in_Jacobi_coordinate(params3N,LECs,to) + Rnls_r,Rnls_p = prep_Rnls(params3N) + @timeit to "prep. ch&Mat" begin + Jacobi_idxs = prep_Jacobi_idxs(params3N) + chan3b = estimate_required(params3N) + vec_freg_nl = ret_fregvec_nonlocal(params3N;npow=2) + ## Calculate 3NF + pqdim = length(params3N.meshpoints.pqs) + Mats_pq = [ zeros(Float64,pqdim,pqdim) for i = 1:nthreads()] + @timeit to "Contact" Jacobi_3NF_Contact(LECs,chan3b,Jacobi_idxs,params3N,Mats_pq,vec_freg_nl) + end +end + +function prep_Jacobi_idxs(params) + pqs = params.meshpoints.pqs + dim = size(pqs)[1] + pq_idxs = Vector{Int64}[] + for idx_ket = 1:dim + for idx_bra = 1:idx_ket + push!(pq_idxs,[idx_bra,idx_ket]) + end + end + return pq_idxs +end + +""" + +calculate |pq;alpha> +This reproduces Table.3 in K.Hebeler Physics Reports 890 (2021) 1–116. +""" +function estimate_required(params;verbose=true) + J12max = params.J12max + Np = length(params.meshpoints.ps) + Nq = length(params.meshpoints.qs) + j3max = params.j3max + chs = channel3b_Jj[] + ich = 0 + for P123 = 1:-2:-1 + for dT123 = 1:2:3 + for dJ123 = 1:2:j3max + @assert abs(P123)==1 "P123 must be +1 or -1" + @assert (dT123 == 1 || dT123 == 3) "dT123 must be 1 or 3" + T12min = ifelse(dT123==3,1,0) + Nalpha = 0 + for J12 = 0:J12max + for S12 = 0:1 + for L12 = abs(J12-S12):J12+S12 + for T12 = T12min:1 + if (-1)^(L12+S12+T12) != -1; continue;end + for dj3 = max(1,abs(dJ123-2*J12)):2:dJ123+2*J12 + for l3 = div(max(0,2*dj3-1),2):div(2*dj3+1,2) + if (-1)^(L12+l3) != P123; continue; end + Nalpha += 1 + ich += 1 + push!(chs,channel3b_Jj(dJ123,dT123,P123,L12,S12,J12,T12,dj3,l3)) + end + end + end + end + end + end + dim = (Nalpha * Np * Nq)^2 + if verbose + println("J12max $(@sprintf("%2i",J12max)): J=$(@sprintf("%2i",dJ123))/2 ", + "T=$(@sprintf("%2i",dT123))/2 P=$(@sprintf("%2i",P123))", + " Nα $(@sprintf("%4i",Nalpha)) Dim.=> ",@sprintf("%6.e",dim)) + end + end + end + end + return chs +end + +function make_pq(ps,wps,qs,wqs) + dim = length(ps) * length(qs) + pqs = zeros(Float64,dim,2) + wpqs = zeros(Float64,dim) + idx = 0 + for (ip,p) in enumerate(ps) + for (iq,q) in enumerate(qs) + idx += 1 + pqs[idx,1] = p + pqs[idx,2] = q + wpqs[idx] = wps[ip] * wqs[iq] + end + end + return pqs,wpqs,dim +end + +function Jacobi_3NF_Contact(LECs,chan3b,ch_idxs,params,Mats_pq,vec_freg_nl) + cE = LECs.dLECs["cE"] + fac_cont = hc * (hc/Fpi)^4 * (hc/params.LambdaChi) / (12.0 *sqrt(3.0) *pi^4) + E = cE * fac_cont + pqs = params.meshpoints.pqs + pqdim = size(pqs)[1] + alphadim = length(ch_idxs) + println("dim. of |pq;alpha>: $(pqdim*alphadim)") + + @threads for idx in eachindex(ch_idxs) + ch_bra,ch_ket = ch_idxs[idx] + tid = threadid() + mat = Mats_pq[tid] + bra = chan3b[ch_bra] + ket = chan3b[ch_ket] + + dT123 = bra.dT123 + L12 = bra.L12 + S12 = bra.S12 + J12 = bra.J12 + T12 = bra.T12 + dj3 = bra.dj3 + l3 = bra.l3 + if L12 != 0; continue; end + if l3 != 0; continue;end + + dT123_k = ket.dT123 + L12_k = ket.L12 + S12_k = ket.S12 + J12_k = ket.J12 + T12_k = ket.T12 + dj3_k = ket.dj3 + l3_k = ket.l3 + + if dT123_k != dT123; continue;end + if L12_k != 0; continue; end + if l3_k != 0; continue;end + if dj3 != dj3_k; continue;end + if S12 != S12_k; continue; end + if J12 != J12_k; continue; end + + tdot,rnav = IsospinDot(T12,T12_k,dT123) + me = tdot * E + if tdot == 0.0;continue;end + + #println("idx $idx ch_bra $ch_bra ch_ket $ch_ket T12 $T12 T12_k $T12_k tdot $tdot rnav $rnav E $E") + + for pqidx_bra = 1:pqdim + p_bra,q_bra = pqs[pqidx_bra,:] + freg_bra = vec_freg_nl[pqidx_bra] + for pqidx_ket = 1:pqdim + p_ket,q_ket = pqs[pqidx_ket,:] + freg_ket = vec_freg_nl[pqidx_ket] + mat[pqidx_bra,pqidx_ket] = freg_bra * me * freg_ket + end + end + end + return nothing +end diff --git a/src/chiEFTint/threebody_JacobiHO.jl b/src/chiEFTint/threebody_JacobiHO.jl new file mode 100644 index 00000000..413d8ca6 --- /dev/null +++ b/src/chiEFTint/threebody_JacobiHO.jl @@ -0,0 +1,1360 @@ +struct cfps + chs::Vector{Vector{Matrix{Int64}}} + cfpdims::Vector{Vector{Vector{Int64}}} + cfpvals::Vector{Vector{Matrix{Float64}}} +end + +""" +# key structure for integ_D [Ebra,Eket]=>[e1,e1p,e2,e2p]=>[K,K1,X] +""" +struct inner_integ_nonlocal + integ_E::Dict{Int64,Float64} + integ_D::Dict{Int64, Dict{Int64, Dict{Int64, Dict{Int64, Dict{Int64, Float64}}}}} +end +""" +``\\int d\\pi_1 d\\pi_2 `` +""" +function inner_nonlocal(params) + N3max = params.N3max + Rnls_r,Rnls_p = prep_Rnls(params) + gKXs = prep_gKX(params) + ps = params.meshpoints.ps + ws = params.meshpoints.wps + inner_E = Dict{Int64,Float64}() + for E = 0:N3max + for n1 = 0:div(E,2) + n2 = div(E - 2*n1,2) + e1 = 2*n1 + e2 = 2*n2 + if E != e1+e2; continue; end + tkey1 = get_nkey3(e1,n1,0) + tkey2 = get_nkey3(e2,n2,0) + R1s = Rnls_p[tkey1] + R2s = Rnls_p[tkey2] + ret = 0.0 + for (imesh1,w1) in enumerate(ws) + p1 = ps[imesh1] + R1 = R1s[imesh1] + for (imesh2,w2) in enumerate(ws) + p2 = ps[imesh2] + R2 = R2s[imesh2] + freg = nonlocal_regulator_3NF(p1,p2,2,params.Lambda3NF;type="Navratil") + tsum = w1 * w2 * p1 * p2 * R1 * R2 * (-1)^(n1+n2) * freg + ret += tsum + end + end + tkey = get_nkey3(E,n1,n2) + inner_E[tkey] = ret + end + end + inner_D = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() + for E_bra = 0:N3max + for E_ket = E_bra:N3max + Ekey = get_nkey2(E_bra,E_ket) + inner_D[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + target = inner_D[Ekey] + for e1 = 0:2:E_bra + e2 = E_bra - e1 + n = div(e1,2) + l = 0 + tkey1 = get_nkey3(e1,n,l); Rn0s = Rnls_p[tkey1] + for N = 0:div(e2,2) + L = e2 - 2*N + tkey2 = get_nkey3(e2,N,L); RNLs = Rnls_p[tkey2] + for e1p = 0:2:E_ket + e2p = E_ket - e1p + e4key = get_nkey4(e1,e2,e1p,e2p) + tmp = get(target,e4key,nothing) + if tmp == nothing + target[e4key] = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + end + tdict = target[e4key] + np = div(e1p,2) + lp = 0 + tkey1p = get_nkey3(e1p,np,lp); Rn0s_p = Rnls_p[tkey1p] + for Np = 0:div(e2p,2) + Lp = e2p - 2*Np + tkey2p = get_nkey3(e2p,Np,Lp); RNLs_p = Rnls_p[tkey2p] + key_bra = get_nkey4(n,l,N,L) + key_ket = get_nkey4(np,lp,Np,Lp) + tmp = get(tdict,key_bra,nothing) + if tmp == nothing;tdict[key_bra] = Dict{Int64,Dict{Int64,Float64}}();end + if get(tdict[key_bra],key_ket,nothing)==nothing;tdict[key_bra][key_ket] = Dict{Int64,Float64}();end + + ret = tdict[key_bra][key_ket] + for K = 0:2:2 + for K1 = 0:K + Xmin = max(abs(L-K1),abs(Lp-(K-K1))) + Xmax = min(L+K1,Lp+K-K1) + for X = Xmin:Xmax + tkey = get_nkey3(K,K1,X) + ret[tkey] = 0.0 + end + end + end + for K = 0:2:2 + for K1 = 0:K + Xmin = max(abs(L-K1),abs(Lp-(K-K1))) + Xmax = min(L+K1,Lp+K-K1) + for X = Xmin:Xmax + gKXdict = gKXs[get_nkey2(K,X)] + KK1Xkey = get_nkey3(K,K1,X) + for (i_pi1,w1) in enumerate(ws) + pi1 = ps[i_pi1] + Rn0 = Rn0s[i_pi1] * pi1 + for (i_pi2,w2) in enumerate(ws) + pi2 = ps[i_pi2] + RNL = RNLs[i_pi2] * pi2 + Fbra = nonlocal_regulator_3NF(pi1,pi2,2,params.Lambda3NF;type="Navratil") + for (i_pi1p,w1p) in enumerate(ws) + pi1p = ps[i_pi1p] + Rn0p = Rn0s_p[i_pi1] * pi1p + for (i_pi2p,w2p) in enumerate(ws) + pi2p = ps[i_pi2p] + RNLp = RNLs_p[i_pi2p] * pi2 + Fket = nonlocal_regulator_3NF(pi1p,pi2p,2,params.Lambda3NF;type="Navratil") + pi2key = get_nkey2(i_pi2,i_pi2p) + integ = Rn0 * RNL * Fbra * Rn0p * RNLp *Fket * pi2^K1 * pi2p^(K-K1) * gKXdict[pi2key] + integ *= w1 * w2 * w1p * w2p + ret[KK1Xkey] += integ + end + end + end + end + end + end + end + end + end + end + end + end + end + return inner_integ_nonlocal(inner_E,inner_D) +end + +function gKX(K,X,p,pp,us,ws) + Mpi_fm = mean(mpis) / hc + ret = 0.0 + for (i,u) in enumerate(us) + w = ws[i] + px = Legendre(X,u) + pc2 = (p^2+pp^2-2*p*pp*u) + nume = pc2^(1-K/2) + deno = 2/3 * pc2 + Mpi_fm^2 + ret += w * px * nume / deno + end + return 0.5 * ret +end + +function prep_gKX(params) + Nmax = params.N3max + ps = params.meshpoints.ps + us = params.meshpoints.us + ws = params.meshpoints.wus + gKXs = Dict{Int64,Dict{Int64,Float64}}() + for K = 0:2:2 + for X = 0:Nmax+2 + KXkey = get_nkey2(K,X) + gKXs[KXkey] = Dict{Int64,Float64}() + for (ip,p) in enumerate(ps) + for (ipp,pp) in enumerate(ps) + tkey = get_nkey2(ip,ipp) + gKXs[KXkey][tkey] = gKX(K,X,p,pp,us,ws) + end + end + end + end + return gKXs +end + +struct inner_integ_local + integ_c1::Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}} + integ_c34::Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}} + integ_D::Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}} + integ_E::Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}} +end + +function check_construct_integdict(mydict,Ekey,e4key,key_bra=-1,key_ket=-1;level=1) + @assert 1 <= level <= 2 "Option Error!: level must be 1,2!!" + if level ==1 + tmp = get(mydict[Ekey],e4key,nothing) + if tmp==nothing; mydict[Ekey][e4key] = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}();end + elseif level == 2 + @assert key_bra != -1 + tmp = get(mydict[Ekey][e4key],key_bra,nothing) + if tmp == nothing + mydict[Ekey][e4key][key_bra] = Dict{Int64,Dict{Int64,Float64}}() + end + @assert key_ket != -1 + tmp = get(mydict[Ekey][e4key][key_bra],key_ket,nothing) + if tmp == nothing + mydict[Ekey][e4key][key_bra][key_ket] = Dict{Int64,Float64}() + end + end + return nothing +end + +""" +function to calculate integrals in local Jacobi HO three-body matrix elements +""" +function inner_local(params) + N3max = params.N3max + Rnls_r,Rnls_p = prep_Rnls(params) + ps = params.meshpoints.ps + ws = params.meshpoints.wps + Z0s,Z0Xs,fKs,fKXs = prep_Z0s_Z0Xs_fKs(params) + Xmax_tpe = N3max*2 + + integ_E = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() + integ_D = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() + integ_c1 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() + integ_c34 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() + + for E_bra = 0:N3max + for E_ket = E_bra:N3max + Ekey = get_nkey2(E_bra,E_ket) + integ_E[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + integ_D[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + integ_c1[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + integ_c34[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + + target = integ_E[Ekey] + targetD= integ_D[Ekey] + for e1 = 0:E_bra + e2 = E_bra - e1 + for n1 = 0:div(e1,2) + l1 = e1 - 2*n1 + tkey1 = get_nkey3(e1,n1,l1) + R1s = Rnls_r[tkey1] + for n2 = 0:div(e2,2) + l2 = e2 - 2*n2 + tkey2 = get_nkey3(e2,n2,l2) + R2s = Rnls_r[tkey2] + for e1p = 0:E_ket + e2p = E_ket - e1p + e4key = get_nkey4(e1,e2,e1p,e2p) + check_construct_integdict(integ_E,Ekey,e4key) + check_construct_integdict(integ_D,Ekey,e4key) + check_construct_integdict(integ_c1,Ekey,e4key) + check_construct_integdict(integ_c34,Ekey,e4key) + + tdict = target[e4key] + tdictD= targetD[e4key] + tdictc1= integ_c1[Ekey][e4key] + tdictc34= integ_c34[Ekey][e4key] + for n1p = 0:div(e1p,2) + l1p = e1p - 2*n1p + tkey1p = get_nkey3(e1p,n1p,l1p) + R1ps = Rnls_r[tkey1p] + for n2p = 0:div(e2p,2) + l2p = e2p - 2*n2p + tkey2p = get_nkey3(e2p,n2p,l2p) + R2ps = Rnls_r[tkey2p] + key_bra = get_nkey4(n1,l1,n2,l2) + key_ket = get_nkey4(n1p,l1p,n2p,l2p) + + # Contact + check_construct_integdict(integ_E,Ekey,e4key,key_bra,key_ket;level=2) + ret = tdict[key_bra][key_ket] + Xmin = max(abs(l1-l1p),abs(l2-l2p)) + Xmax = min(l1+l1p,l2+l2p) + for X = Xmin:Xmax + ret[X] = 0.0 + end + + # OPE + check_construct_integdict(integ_D,Ekey,e4key,key_bra,key_ket;level=2) + retD = tdictD[key_bra][key_ket] + Xmin_D = abs(l2-l2p) + Xmax_D = l2 + l2p + for K = 0:2:2 + for X = Xmin_D:Xmax_D + retD[get_nkey2(K,X)] = 0.0 + end + end + + # TPE: c1 term + check_construct_integdict(integ_c1,Ekey,e4key,key_bra,key_ket;level=2) + retc1 = tdictc1[key_bra][key_ket] + for K3 = 0:1 + for X = 0:Xmax_tpe + retc1[get_nkey2(K3,X)] = 0.0 + end + end + + # TPE: c3&c4 term + check_construct_integdict(integ_c34,Ekey,e4key,key_bra,key_ket;level=2) + retc34 = tdictc34[key_bra][key_ket] + for K1 = 0:2:2 + for K2 = 0:2:2 + for X = 0:Xmax_tpe + for K3 = 0:K2 + retc34[get_nkey4(K1,K2,K3,X)] = 0.0 + end + end + end + end + + for (imesh1,w1) in enumerate(ws) + R1 = R1s[imesh1] + R1p = R1ps[imesh1] + Z0 = Z0s[imesh1] + p1 = ps[imesh1] + for (imesh2,w2) in enumerate(ws) + R2 = R2s[imesh2] + R2p = R2ps[imesh2] + p2 = ps[imesh2] + meshkey = get_nkey2(imesh1,imesh2) + # for Contact + for X = Xmin:Xmax + Z0X = Z0Xs[X+1][meshkey] + ret[X] += w1 * w2 * R1 * R1p * R2 * R2p * Z0 * Z0X + end + # for OPE + for X = Xmin_D:Xmax_D + Z0X = Z0Xs[X+1][meshkey] + for K = 0:2:2 + KXkey = get_nkey2(K,X) + fK = fKs[get_nkey2(K,imesh1)] + retD[KXkey] += w1 * w2 * R1 * R1p * R2 * R2p * fK * Z0X + end + end + # for TPE c1 + for K3 = 0:1 + for X = 0:Xmax_tpe + f1 = fKs[get_nkey2(1,imesh1)] + f1X = fKXs[get_nkey4(1,X,imesh1,imesh2)] + retc1[get_nkey2(K3,X)] += w1 * w2 * R1 * R1p * R2 * R2p * f1 * f1X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(1-K3) + end + end + # for TPE c3&c4 + for K1 = 0:2:2 + fK1 = fKs[get_nkey2(K1,imesh1)] + for K2 = 0:2:2 + for X = 0:Xmax_tpe + fK2X = fKXs[get_nkey4(K2,X,imesh1,imesh2)] + for K3 = 0:K2 + retc34[get_nkey4(K1,K2,K3,X)] += w1 * w2 * R1 * R1p * R2 * R2p * fK1 * fK2X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(K2-K3) + end + end + end + end + end + end + end + end + end + end + end + end + end + end + return inner_integ_local(integ_c1,integ_c34,integ_D,integ_E) +end + +function prep_inner_integ(params3N,to) + regulator = params3N.regulator + tfunc = ifelse(regulator=="local",inner_local,inner_nonlocal) + return tfunc(params3N) +end + +function Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) + @timeit to "prep_inner" inner_integ = prep_inner_integ(params3N,to) + labframe = true + if labframe + #calculation of 3NF in laboratory frame(???) + @timeit to "chJPT" JPTs,cfps = calc_channel_JPT(params3N,to) + @timeit to "calc JacobiHO_3NF" JacobiHO_3NF(LECs,params3N,JPTs,cfps,inner_integ) + @timeit to "read JacobiHO_3NF" read_JacobiHO_3NF(params3N,JPTs) + else + #solve three-body system + end + return nothing +end + +""" +calculate three-body channels {J,P,T} +""" +function calc_channel_JPT(params,to;verbose=false) + if !isdir("./A3files"); mkdir("A3files"); end + j3max = params.j3max + JPTs = Vector{Int64}[ ] + n = 0 + for t = 1:2:3 + for j = 1:2:j3max + for parity = 1:-2:-1 + n += 1 + push!(JPTs, [j,parity,t]) + end + end + end + nch = (j3max +1) * 2 + @assert n== nch "warn! n $n must be nch $nch in function calc_channel_JPT" + cfpchs = Vector{Matrix{Int64}}[ ] + cfpdims = [ Vector{Int64}[] for ich = 1:nch] + cfpvals = [ Matrix{Float64}[] for ich = 1:nch] + for ich = 1:nch + cfpdim_ch = cfpdims[ich] + cfpval_ch = cfpvals[ich] + JPT = JPTs[ich] + j,p,t = JPT + if verbose + println("ich ",@sprintf("%4i",ich), " J =",@sprintf("%3i", j), + " P =",@sprintf("%3i", p)," T =",@sprintf("%3i", t)) + end + nlsjts = get_dim_cfp!(cfpdim_ch,cfpval_ch,JPT,params,to) + push!(cfpchs,nlsjts) + if !check_binexists(JPT,params,"cfp") + set_cfps(cfpdim_ch,cfpval_ch,JPT,nlsjts,params,to) + else + read_cfp_bin!(cfpdim_ch,cfpval_ch,JPT,params,to) + end + end + return JPTs,cfps(cfpchs,cfpdims,cfpvals) +end + +function make_binname(JPT,params,bintype;dirname="./A3files/") + j,p,t=JPT + Nmax = params.N3max + fname = dirname*"$(bintype)_j"*string(j)*"p" + fname *= ifelse(p==1,"+","-")*"t"*string(t) + fname *= "_Nmax"*string(Nmax)*".bin" + return fname +end + +function check_binexists(JPT,params,bintype;dirname="./A3files/") + fname = make_binname(JPT,params,bintype;dirname=dirname) + return isfile(fname) +end + +""" +cfp = <[(n12l12s12j12t12,n3j3)JT||NiJT> +""" +function get_dim_cfp!(cfpdim,cfpvals_ch,JPT,params,to) + j,p,t = JPT + nlsjts = Matrix{Int64}[ ] + for N = 0:params.N3max + diag = Float64[] + for ncycle = 1:2 # 1 is to calc nphys,north, 2 is to fill nlsjtNLJ + ndim = 0 + for n12 = 0:div(N,2) + for n3 = 0:div(N-2*n12,2) + for l12 = 0:N-2*n12 -2*n3 + l3 = N- 2*n12 -2*n3 -l12 + if (-1)^(l12+l3) != p;continue;end + for s12 = 0:1 + for j12 = abs(l12-s12):l12+s12 + for t12 = 0:1 + if !tri_check(2*t12,1,t);continue;end + if (-1)^(l12+s12+t12) != -1 ;continue;end + for j3 = abs(2*l3-1):2:2*l3 +1 + if !tri_check(2*j12, j3, j);continue;end + ndim += 1 + @assert N == 2*n12 + l12 + 2*n3 + l3 "N must be 2*n12+l12+2*n3+l3" + if ncycle == 1 + r = anti_op_isospin(params,n12,l12,s12,j12,t12,n3,l3,j3, + n12,l12,s12,j12,t12,n3,l3,j3,j,t,to) + push!(diag,r) + end + if ncycle == 2 + nlsjt = nlsjts[N+1] + nlsjt[1,ndim] = n12; nlsjt[2,ndim] = l12 + nlsjt[3,ndim] = s12; nlsjt[4,ndim] = j12 + nlsjt[5,ndim] = t12; nlsjt[6,ndim] = n3 + nlsjt[7,ndim] = l3; nlsjt[8,ndim] = j3 + end + end + end + end + end + end + end + end + if ncycle == 1 + push!(nlsjts,zeros(Int64,8,ndim)) + north = Int(round(sum(diag))) + push!(cfpdim,[ndim,north]) + push!(cfpvals_ch,zeros(Float64,north,ndim)) + end + end + end + return nlsjts +end + +function set_cfps(cfpdim,cfpvals_ch,JPT,nlsjts,params,to) + fname = make_binname(JPT,params,"cfp") + io = open(fname,"w") + j,p,t= JPT; Nmax=params.N3max + write(io, j);write(io,p);write(io,t);write(io,Nmax) + j,p,t = JPT + for N = 0:params.N3max + nphys, north = cfpdim[N+1] + nlsjt = @views nlsjts[N+1] + if nphys == 0;continue;end + if north == 0;continue;end + #println("N = $N JPT $JPT i $i ndim/north $nphys $north ") + A = zeros(Float64,nphys,nphys) + for ib = 1:nphys + n12,l12,s12,j12,t12,n3,l3,j3 = @view nlsjt[:,ib] + for ik = 1:ib + n45,l45,s45,j45,t45,n6,l6,j6= @view nlsjt[:,ik] + @timeit to "anti" anti = anti_op_isospin(params, + n12,l12,s12,j12,t12,n3,l3,j3, + n45,l45,s45,j45,t45,n6,l6,j6,j,t,to) + A[ib,ik] = A[ik,ib] = anti + end + end + @timeit to "eigen" vals,vecs = eigen(A) + write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params,cfpvals_ch[N+1]) + end + close(io) + return nothing +end + +function write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params,cfpvals_ch) + write(io, nphys);write(io,north);write(io,N) + cfp = zeros(Float64,north,nphys) + hit = 0 + @assert nphys == length(vals) + for i in eachindex(vals) + val = vals[i] + vec = @view vecs[:,i] + if abs(val - 1.0) < 1.e-5 + hit +=1 + cfp[hit,:] .= vec + cfpvals_ch[hit,:] .= vec + write(io,vec) + elseif abs(val-0.0) < 1.e-5 + nothing + else + println("warn! something is wrong") + exit() + end + end + @assert north == hit "warn! something is wrong for north. north $north must be $hit (# of states with eval=1)" + return nothing +end + +function read_cfp_bin!(cfpdim,cfpval_ch,JPT,params,to) + fname = make_binname(JPT,params,"cfp") + io = open(fname,"r") + J = read(io,Int); P = read(io,Int); T = read(io,Int); Nmax = read(io,Int) + for N = 0:Nmax + nphys, north = cfpdim[N+1] + if north == 0; continue;end + tnphys = read(io,Int) + tnorth = read(io,Int) + tN = read(io,Int) + @assert nphys == tnphys "nphys $nphys != tnphys $tnphys" + @assert north == tnorth "north $north != tnorth $tnorth" + @assert N == tN "N $N != tN $tN" + cfpmat = cfpval_ch[N+1] + for i = 1:north + vec_read = [ read(io,Float64) for j=1:nphys] + cfpmat[i,:] .= vec_read + end + end + close(io) + return nothing +end + +function JacobiHO_3NF(LECs,params3NF,JPTs,cfps,inner_integ;verbose=false,debug=true) + N3max = params3NF.N3max + cfpdims = cfps.cfpdims + nallo = nallp = 0 + dict_N_idx = Dict("phys" =>[ Dict{Int64,Int64}() for idx = 1:length(JPTs)], + "orth" =>[ Dict{Int64,Int64}() for idx = 1:length(JPTs)]) + dict_JPT_dim = Dict{String,Dict{Int64,Int64}}("phys"=>Dict{Int64,Int64}(),"orth"=>Dict{Int64,Int64}()) + for (idx_JPT,JPT) in enumerate(JPTs) + J,P,T = JPT + notmp = nptmp = 0 + for N = 0:N3max + nphys,north = cfpdims[idx_JPT][N+1] + dict_N_idx["orth"][idx_JPT][N] = notmp + dict_N_idx["phys"][idx_JPT][N] = nptmp + notmp += north + nptmp += nphys + end + dict_JPT_dim["phys"][idx_JPT] = nptmp + dict_JPT_dim["orth"][idx_JPT] = notmp + nallp += nptmp + nallo += notmp + if verbose + println("J",@sprintf("%3i",J)," P",@sprintf("%3i",P)," T",@sprintf("%3i",T)," # of ME ",@sprintf("%10i",nptmp)) + end + end + println("# matrix element: |NiJT> ",@sprintf("%12i",nallo)) + println("# matrix element:|(nlsjtNJT)JT> ",@sprintf("%12i",nallp)) + + for (idx_JPT,JPT) in enumerate(JPTs) + if !check_binexists(JPT,params3NF,"JacobiHO") || debug + calc_write_JacobiHO_ME(idx_JPT,N3max,JPT,cfps,dict_JPT_dim,dict_N_idx,params3NF,LECs,inner_integ;debug=debug) + end + end + return nothing +end + +function read_JacobiHO_3NF(params3NF,JPTs;verbose=false) + ME_JacobiHO = Matrix{Float64}[ ] + for (idx_JPT,JPT) in enumerate(JPTs) + J,P,T = JPT + fn = make_binname(JPT,params3NF,"JacobiHO_"*params3NF.regulator) + io = open(fn,"r") + dim_orth = read(io,Int64) + Vmat = zeros(Float64,dim_orth,dim_orth) + for i = 1:dim_orth + tmp = @view Vmat[i,:] + tmp .= [read(io,Float64) for j = 1:dim_orth] + end + close(io) + push!(ME_JacobiHO,Vmat) + if verbose + tnorm = norm(Vmat,2) + println(" J =",@sprintf("%3i", J)," P =",@sprintf("%3i", P)," T =",@sprintf("%3i", T), + " dim_orth ",@sprintf("%5i",dim_orth)," norm ",@sprintf("%12.4e",tnorm)) + end + end + return ME_JacobiHO +end + +function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, + cfps,dict_JPT_dim,dict_N_idx, + params3NF,LECs,inner_integ;debug=false) + fn = make_binname(JPT,params3NF,"JacobiHO_"*params3NF.regulator) + J,P,T = JPT + chs = cfps.chs + cfpdims = cfps.cfpdims + cfpvals = cfps.cfpvals + dim_phys = dict_JPT_dim["phys"][idx_JPT] + dim_orth = dict_JPT_dim["orth"][idx_JPT] + Vmat = zeros(Float64,dim_phys,dim_phys) + Cmat = zeros(Float64,dim_orth,dim_phys) + tmat = zeros(Float64,dim_orth,dim_phys) + Vret = zeros(Float64,dim_orth,dim_orth) + + @threads for N_bra = 0:N3max + chmat_bra = chs[idx_JPT][N_bra+1] + nphys_bra,north_bra = cfpdims[idx_JPT][N_bra+1] + cfpval_bra = cfpvals[idx_JPT][N_bra+1] + if nphys_bra * north_bra ==0;continue;end + ibra_p_ini = dict_N_idx["phys"][idx_JPT][N_bra] + ibra_p_fin = ibra_p_ini + nphys_bra + ibra_o_ini = dict_N_idx["orth"][idx_JPT][N_bra] + ibra_o_fin = ibra_o_ini + north_bra + target_C = @view Cmat[ibra_o_ini+1:ibra_o_fin,ibra_p_ini+1:ibra_p_fin] + target_C .= cfpval_bra + for ibra_nlsjt = 1:nphys_bra + b_n12,b_l12,b_s12,b_j12,b_t12,b_n3,b_l3,b_j3 = @view chmat_bra[:,ibra_nlsjt] + bra = get_ket_JacobiHO(b_n12,b_l12,b_s12,b_j12,b_t12,b_n3,b_l3,b_j3,J,T) + idx_bra = ibra_p_ini + ibra_nlsjt + for N_ket = N_bra:N3max + chmat_ket = chs[idx_JPT][N_ket+1] + nphys_ket,north_ket = cfpdims[idx_JPT][N_ket+1] + if nphys_ket * north_ket ==0;continue;end + iket_p_ini = dict_N_idx["phys"][idx_JPT][N_ket] + iket_min = ifelse(N_bra==N_ket,ibra_nlsjt,1) + for iket_nlsjt = iket_min:nphys_ket + k_n12,k_l12,k_s12,k_j12,k_t12,k_n3,k_l3,k_j3 = @view chmat_ket[:,iket_nlsjt] + ket = get_ket_JacobiHO(k_n12,k_l12,k_s12,k_j12,k_t12,k_n3,k_l3,k_j3,J,T) + idx_ket = iket_p_ini + iket_nlsjt + v_134 = JacobiHO_3NF_TPE(params3NF,LECs,inner_integ,bra,ket) + v_d = JacobiHO_3NF_OPE(params3NF,LECs,inner_integ,bra,ket) + v_e = JacobiHO_3NF_Contact(params3NF,LECs,inner_integ,bra,ket) + vmat = v_134 + v_d + v_e + Vmat[idx_bra,idx_ket] = Vmat[idx_ket,idx_bra] = vmat + end + end + end + end + + BLAS.gemm!('N','N',3.0,Cmat,Vmat,0.0,tmat) + BLAS.gemm!('N','T',1.0,tmat,Cmat,0.0,Vret) + + norm_C = norm(Cmat,2) + norm_V = norm(3.0 .* Vmat,2) + norm_CVC = norm(Vret,2) + + println(" J =",@sprintf("%3i", J)," P =",@sprintf("%3i", P)," T =",@sprintf("%3i", T), + " dimp",@sprintf("%4i",dim_phys)," dimo",@sprintf("%4i",dim_orth), + " normC ",@sprintf("%12.5f",norm_C)," normV ",@sprintf("%12.5f",norm_V), + " normCVC ",@sprintf("%12.5f",norm_CVC)) + + io = open(fn,"w") + write(io,dim_orth) + for i = 1:dim_orth + write(io,Vret[:,i]) + end + close(io) + + return nothing +end + +function JacobiHO_3NF_TPE(params3NF,LECs,inner_integ,bra,ket) + if params3NF.regulator == "local" + return tpe_JacobiHO_local(params3NF,LECs,inner_integ,bra,ket) + elseif params3NF.regulator == "nonlocal" + @error "not defined!!" + return tpe_JacobiHO_nonlocal(params3NF,LECs,inner_integ,bra,ket) + else + @error "regulator = $(params3NF.regulator) is not supported now" + end +end + +function JacobiHO_3NF_OPE(params3NF,LECs,inner_integ,bra,ket) + cD = LECs.dLECs["cD"] + coeffD = cD * hc * (hc/Fpi)^4 * (hc/params3NF.LambdaChi) + + if params3NF.regulator == "local" + return ope_JacobiHO_local(params3NF,coeffD,inner_integ,bra,ket) + elseif params3NF.regulator == "nonlocal" + return ope_JacobiHO_nonlocal(params3NF,coeffD,inner_integ,bra,ket) + else + @error "regulator = $(params3NF.regulator) is not supported now" + end +end + +function JacobiHO_3NF_Contact(params3NF,LECs,inner_integ,bra,ket) + cE = LECs.dLECs["cE"] + coeffE = cE * hc * (hc/Fpi)^4 * (hc/params3NF.LambdaChi) + if params3NF.regulator == "local" + return contact_JacobiHO_local(params3NF,coeffE,inner_integ,bra,ket) + elseif params3NF.regulator == "nonlocal" + return contact_JacobiHO_nonlocal(params3NF,coeffE,inner_integ,bra,ket) + else + @error "regulator = $(params3NF.regulator) is not supported now" + end + return nothing +end + +""" +Eq.(14) in P.Navratil +""" +function contact_JacobiHO_nonlocal(params3NF,coeffE,inner_integ::inner_integ_nonlocal,bra,ket) + b_n12=bra.n; b_l12=bra.l; b_s12=bra.s; b_j12=bra.j; b_t12=bra.t; b_n3=bra.N; b_l3=bra.L; b_j3 = bra.J + dJ123 = bra.dJ3; dT123 = bra.dT3 + k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J + if dJ123 != 1; return 0.0;end + if k_l12 != 0; return 0.0;end + if b_l12 != 0; return 0.0;end + if k_l3 != 0; return 0.0;end + if b_l3 != 0; return 0.0;end + if b_s12 != b_j12; return 0.0;end + if k_s12 != k_j12; return 0.0;end + if b_s12 != k_s12; return 0.0;end + if b_t12 == k_t12 == 0; return 0.0; end + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + if tdot==0.0; return 0.0; end + e_bra = 2*b_n12 + 2*b_n3; tkey1 = get_nkey3(e_bra,b_n12,b_n3); freg1 = inner_integ.integ_E[tkey1] + e_ket = 2*k_n12 + 2*k_n3; tkey2 = get_nkey3(e_ket,k_n12,k_n3); freg2 = inner_integ.integ_E[tkey2] + v_e = coeffE / (12.0 *sqrt(3.0) *pi^4)* tdot * freg1 * freg2 + return v_e +end + +function prep_Z0s_Z0Xs_fKs(params) + N3max = params.N3max + Xmax = 2*N3max # will be truncated + ps = params.meshpoints.ps + ws = params.meshpoints.wps + Z0s = Dict{Int64,Float64}() + Z0Xs = [ Dict{Int64,Float64}() for X = 0:Xmax] + fKs = Dict{Int64,Float64}() + fKXs = Dict{Int64,Float64}() + + for (imesh1,w1) in enumerate(ws) + p = ps[imesh1] + xi1 = sqrt(2.0) * p + Z0s[imesh1]= Z0_local_reg(xi1,params.Lambda3NF,ps,ws) + for K = 0:1:2 + fKs[get_nkey2(K,imesh1)] = f_K(K,xi1,params.Lambda3NF,ps,ws) + end + xi1 = p /sqrt(2.0) + for (imesh2,w2) in enumerate(ws) + xi2 = ps[imesh2] * sqrt(3/2) + meshkey = get_nkey2(imesh1,imesh2) + for X = 0:Xmax + Z0Xs[X+1][meshkey]=Z0X_local_reg(X,xi1,xi2,params.Lambda3NF,ps,ws) + end + for K = 0:1:2 + for X = 0:Xmax+1 + tmp = Float64(f_KX(K,X,xi1,xi2,params)) + fKXs[get_nkey4(K,X,imesh1,imesh2)] = tmp + # if K == 1 && X == 0 + # println("fKX K=$K X=$X fK ", fKs[get_nkey2(K,imesh1)], " fKX ",@sprintf("%12.5e",tmp )) + # end + end + end + end + + end + return Z0s,Z0Xs,fKs,fKXs +end + +""" +``Z_0(r;\\Lambda)=\\frac{1}{2\\pi^2}\\int dq q^2 j_0(qr)F(q^2;\\Lambda)`` Eq.(13) in Few Body Syst. (2007) 41:117-140 +""" +function Z0_local_reg(r,Lambda,qs,ws;npower=2,debug=false) + nmesh = length(qs) + qinteg = 0.0 + for i = 1:nmesh + q = qs[i] + w = ws[i] + F = exp( - (q^(2*npower) / (Lambda/hc)^4 ) ) + qinteg += w * q^2 * sphericalbesselj(0,q*r) * F + if debug + println("i",@sprintf("%5i",i)," w",@sprintf("%12.5f",w), + " q2 ",@sprintf("%12.5f",q^2)," F ",@sprintf("%12.5f",F), + " j0 ",@sprintf("%12.5f",sphericalbesselj(0,q*r))) + end + end + Z = 1.0/(2*pi^2) * qinteg + return Z +end + +""" +``Z_{0,X}(r_1,r_2;\\Lambda) = \\frac{1}{2\\pi^2} \\int dq q^2 j_X(qr_1) j_X(qr_2) F(q^2;\\Lambda) `` +Eq.(16) in Few Body Syst. (2007) 41:117-140. +""" +function Z0X_local_reg(X,r1,r2,Lambda,qs,ws;npower=2,debug=false) + nmesh = length(qs) + qinteg = 0.0 + for i = 1:nmesh + q = qs[i] + w = ws[i] + F = exp( - (q^(2*npower)/(Lambda/hc)^4) ) + qinteg += w * q^2 * sphericalbesselj(X,q*r1) * sphericalbesselj(X,q*r2) * F + sqj = sphericalbesselj(X,q*r1) * sphericalbesselj(X,q*r2) + if debug + println("X $X r1 $r1 r2 $r2 jXsq $sqj F $F") + end + end + Z0X = 1.0/(2*pi^2) * qinteg + if debug + println("Z0X $Z0X") + end + return Z0X +end + +""" +Navratil Eq.(39): + +`` +f_K(r ; \\Lambda)=\\frac{1}{2 \\pi^2} \\int d q q^2 j_K(q r) \\frac{q^2 F\\left(q^2 ; \\Lambda\\right)}{q^2+M_\\pi^2} +`` +""" +function f_K(K,r,Lambda,qs,ws;npower=2,debug=false) + Mpi_fm = mean(mpis) / hc + qinteg = 0.0 + for (i,w) in enumerate(ws) + q = qs[i] + q2= q^2 + F = exp( - (q2^(npower) / (Lambda/hc)^4 ) ) + qinteg += w * q2 * sphericalbesselj(K,q*r) * F * ifelse(K==1,q,q2) / (q2+Mpi_fm^2) + if debug + println("i",@sprintf("%5i",i)," K",@sprintf("%5i",K)," w",@sprintf("%12.5f",w), + " q2 ",@sprintf("%12.5f",q^2)," F ",@sprintf("%12.5f",F), + " jK ",@sprintf("%12.5f",sphericalbesselj(K,q*r))) + end + end + Z = 1.0/(2*pi^2) * qinteg + return Z +end + +function f_KX(K,X,xi1,xi2,params;debug=false) + Lambda = params.Lambda3NF + qs = params.meshpoints.ps + ws = params.meshpoints.wps + us = params.meshpoints.us + wus = params.meshpoints.wus + uinteg = 0.0 + for (i,wu) in enumerate(wus) + u = us[i] + r_in = sqrt(xi1^2+xi2^2-2*xi1*xi2*u) + nume = f_K(K,r_in,Lambda,qs,ws) + deno = r_in^K + uinteg += 0.5 * wu * Legendre(X,u) *nume/deno + if debug + end + end + return uinteg +end + +""" +Eq.(15) in P.Navratil +""" + function contact_JacobiHO_local(params3NF,coeffE,inner_integ::inner_integ_local,bra::ket_JacobiHO,ket::ket_JacobiHO) + b_n12=bra.n; b_l12=bra.l; b_s12=bra.s; b_j12=bra.j; b_t12=bra.t; b_n3=bra.N; b_l3=bra.L; b_j3 = bra.J + dJ123 = bra.dJ3; dT123 = bra.dT3 + k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J + if b_s12 != k_s12; return 0.0; end + if b_t12 == k_t12 == 0; return 0.0; end + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + d6j_int = params3NF.dWS.d6j_int + d6j_lj3 = params3NF.dWS.d6j_lj3 + dcgm0 = params3NF.dWS.dcgm0 + hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) + phase = (-1)^(div(dT123-1,2)+div(abs(b_j3-k_j3),2)+b_l12+b_l3+b_s12) + + Xmin = max(max(abs(b_l12-k_l12),abs(b_j12-k_j12)),div(abs(b_j3-k_j3),2)) + Xmax = min(min(b_l12+k_l12,b_j12+k_j12),b_j3+k_j3) + + e1 = bra.e1 ; e2 = bra.e2; ebra = bra.E + e1p= ket.e1 ; e2p= ket.e2; eket = ket.E + + Ekey = get_nkey2(ebra,eket) + e4key = get_nkey4(e1,e2,e1p,e2p) + key_bra = get_nkey4(b_n12,b_l12,b_n3,b_l3) + key_ket = get_nkey4(k_n12,k_l12,k_n3,k_l3) + integ_dict = inner_integ.integ_E[Ekey][e4key][key_bra][key_ket] + + X6js = 0.0 + for X = Xmin:Xmax + if !tri_check(b_l12,k_l12,X);continue;end + if !tri_check(b_j12,k_j12,X);continue;end + if !tri_check(b_j3,k_j3,2*X);continue;end + if !tri_check(b_l3,k_l3,X);continue;end + x6j_1 = x6j_2 = x6j_3 = 0.0; key1 = 0 + if b_l12 <= k_l12 + key1 = get_nkey_from_key6j(b_l12,k_l12,k_j12,b_j12,b_s12) + else + key1 = get_nkey_from_key6j(k_l12,b_l12,b_j12,k_j12,b_s12) + end + x6j_1 = d6j_int[X+1][key1] + if x6j_1 == 0.0; continue;end + + x6j_2 = flip_needed_6j(k_j12,b_j12,X,b_j3,k_j3,dJ123,d6j_lj3) + if x6j_2 == 0.0; continue;end + + x6j_3 = flip_needed_6j(b_l3,k_l3,X,k_j3,b_j3,1,d6j_lj3) + if x6j_3 == 0.0; continue;end + + cgs = dcgm0[get_nkey3(k_l12,X,b_l12)] * dcgm0[get_nkey3(k_l3,X,b_l3)] * hat(k_l12)*hat(k_l3) + tsum = (-1)^X * hat(X)^2 * x6j_1 * x6j_2* x6j_3 * cgs * integ_dict[X] + X6js += tsum + end + return coeffE * tdot * (hats * phase * X6js) +end + +function flip_needed_6j(j1,j2,J12,j3,J,J23,dict) + ret = 0.0 + if j1 <= j2 + key2_1 = get_nkey3(j1,j2,J12) + key2_2 = get_nkey3(j3,J,J23) + ret = dict[key2_1][key2_2] + else + key2_1 = get_nkey3(j2,j1,J12) + key2_2 = get_nkey3(J,j3,J23) + ret = dict[key2_1][key2_2] + end + return ret +end + +""" +Navratil Eq.(30) +(-1)^(-t12-t12') is needed to cancel the factor from IsospinDot +""" +function ope_JacobiHO_nonlocal(params3NF,coeffD,inner_integ::inner_integ_nonlocal,bra::ket_JacobiHO,ket::ket_JacobiHO) + b_n12=bra.n; b_l12=bra.l; b_j12=bra.j; b_t12=bra.t; b_n3=bra.N; b_l3=bra.L; b_j3 = bra.J + dJ123 = bra.dJ3; dT123 = bra.dT3 + k_n12=ket.n; k_l12=ket.l; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J + if k_l12 != 0; return 0.0;end + if b_l12 != 0; return 0.0;end + if abs(b_l3-k_l3) > 2; return 0.0; end + if !tri_check(b_j12,k_j12,1); return 0.0;end + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + if tdot == 0.0; return 0.0; end + + d6j_int = params3NF.dWS.d6j_int + d6j_lj3 = params3NF.dWS.d6j_lj3 + d6j_dot = params3NF.dWS.d6j_dot + d9j = params3NF.dWS.d9j + dcgm0 = params3NF.dWS.dcgm0 + + hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) + phase = (-1)^(b_n12+b_n3+k_n12+k_n3 + (dJ123-b_j3+b_l3+k_l3)/2 + b_l3 - b_t12 - k_t12) + + w6js = d6j_dot[1][get_nkey2(b_j12,k_j12)] + w6js *= flip_needed_6j(b_j12,k_j12,1,k_j3,b_j3,dJ123,d6j_lj3) + if w6js == 0.0; println("w6js0");return 0.0;end + + e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E + e1p= ket.e1 ; e2p= ket.e2; Eket = ket.E + + Ekey = get_nkey2(Ebra,Eket) + e4key = get_nkey4(e1,e2,e1p,e2p) + keybra = get_nkey4(b_n12,b_l12,b_n3,b_l3) + keyket = get_nkey4(k_n12,k_l12,k_n3,k_l3) + dict_integ = inner_integ.integ_D[Ekey][e4key][keybra][keyket] + + ret = 0.0 + for K = 0:2:2 + if !tri_check(b_l3,k_l3,K);continue;end + key1 = get_nkey3(K,1,1) + key2 = get_nkey2(b_l3,b_j3) + key3 = get_nkey3(k_l3,1,k_j3) + K9j = d9j[key1][key2][key3] + Kfac = hat(K) * dcgm0[get_nkey3(1,1,K)] * K9j + for K1=0:K + K1fac =hat(K-K1) * sqrt(binomial(2*K+1,2*K1))* (-1)^(b_l3+K1) + Xmin = max(abs(b_l3-K1),abs(k_l3-(K-K1))) + Xmax = min(b_l3+K1,k_l3+K-K1) + for X = Xmin:Xmax + key1 = 0 + if k_l3 <= K-K1 + key1 = get_nkey_from_key6j(k_l3,K-K1,K1,b_l3,K) + else + key1 = get_nkey_from_key6j(K-K1,k_l3,b_l3,K1,K) + end + Xfac = hat(X)* hat(k_l3)*dcgm0[get_nkey3(K1,X,b_l3)] * dcgm0[get_nkey3(k_l3,K-K1,X)] + Xfac *= d6j_int[X+1][key1] + integ = dict_integ[get_nkey3(K,K1,X)] + ret += Kfac * K1fac * Xfac * integ + end + end + end + + v_d = - abs(gA) * coeffD / (12.0 *sqrt(3.0) *pi^4) * tdot * hats * phase *w6js * ret + return v_d +end + +""" +Navratil Eq.(38) +""" +function ope_JacobiHO_local(params3NF,coeffD,inner_integ::inner_integ_local,bra::ket_JacobiHO,ket::ket_JacobiHO) + b_n12=bra.n; b_l12=bra.l; b_s12=bra.s; b_j12=bra.j; b_t12=bra.t; b_n3=bra.N; b_l3=bra.L; b_j3 = bra.J + dJ123 = bra.dJ3; dT123 = bra.dT3 + k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J + if b_s12 == k_s12 ==0; return 0.0;end + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + if tdot == 0.0; return 0.0; end + + d6j_int = params3NF.dWS.d6j_int + d6j_lj3 = params3NF.dWS.d6j_lj3 + d6j_dot = params3NF.dWS.d6j_dot + d9j = params3NF.dWS.d9j + d9j_int = params3NF.dWS.d9j_int + dcgm0 = params3NF.dWS.dcgm0 + + hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2)*hat(b_s12)*hat(k_s12) * hat(k_l12)*hat(k_l3) + phase6j = (-1)^((dJ123-b_j3)/2 +b_s12+k_j12) * d6j_dot[1][get_nkey2(b_s12,k_s12)] + + e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E + e1p= ket.e1 ; e2p= ket.e2; Eket = ket.E + + Ekey = get_nkey2(Ebra,Eket) + e4key = get_nkey4(e1,e2,e1p,e2p) + keybra = get_nkey4(b_n12,b_l12,b_n3,b_l3) + keyket = get_nkey4(k_n12,k_l12,k_n3,k_l3) + dict_integ = inner_integ.integ_D[Ekey][e4key][keybra][keyket] + + ret = 0.0 + for K = 0:2:2 + Kfac = hat(K) * (-1)^(K/2) * dcgm0[get_nkey3(1,1,K)] + for V = abs(b_l12-k_l12):b_l12+k_l12 + Vfac = (-1)^(V+k_l12) * hat(b_l12) * dcgm0[get_nkey3(b_l12,k_l12,V)] + + Xmin = max(abs(K-V),abs(b_l3-k_l3)) + Xmax = min(K+V,b_l3+k_l3) + for X = Xmin:Xmax + Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K,V)] * dcgm0[get_nkey3(X,k_l3,b_l3)] + Zmin = max(max(max(abs(X-1),abs(V-1)),abs(b_j12-k_j12)),abs(div(b_j3-k_j3,2))) + Zmax = min(min(min(V+1,X+1),b_j12+k_j12),div(b_j3+k_j3,2)) + integ = dict_integ[get_nkey2(K,X)] + + for Z = Zmin:Zmax + z6j1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) + if z6j1 == 0.0;continue;end + tkey = -1 + if V <= 1 + tkey = get_nkey_from_key6j(V,1,1,X,K) + else + tkey = get_nkey_from_key6j(1,V,X,1,K) + end + z6j2 = d6j_int[Z+1][tkey] + if z6j2 ==0.0; continue;end + + key1 = get_nkey3(X,1,Z) + key2 = get_nkey2(b_l3,b_j3) + key3 = get_nkey3(k_l3,1,k_j3) + z9j2 = d9j[key1][key2][key3] + + key1 = get_nkey3(b_l12,b_s12,b_j12) + key2 = get_nkey3(k_l12,k_s12,k_j12) + key3 = get_nkey3(V,1,Z) + z9j1 = d9j_int[key1][key2][key3] + + Zfac = hat(Z)^2 * z6j1 * z6j2 * z9j1 *z9j2 + + ret += Kfac * Vfac * Xfac * Zfac * integ + end + end + end + end + v_d = -abs(gA) * coeffD * 3/2 *tdot *hats * phase6j *ret + return v_d +end + +function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::ket_JacobiHO,ket::ket_JacobiHO;debug=false) + b_n12=bra.n; b_l12=bra.l; b_s12=bra.s; b_j12=bra.j; b_t12=bra.t; b_n3=bra.N; b_l3=bra.L; b_j3 = bra.J + dJ123 = bra.dJ3; dT123 = bra.dT3 + k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J + if b_s12 == k_s12 ==0; return 0.0;end + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + if tdot == 0.0; return 0.0; end + Mpi_fm = mean(mpis) / hc + + coeff_c1 = - 6 * Mpi_fm^2 * gA2 / (Fpi/hc)^4 * LECs.dLECs["c1_NNLO"] * (hc2 /1000.0) + coeff_c3 = 3* gA2 / (Fpi/hc)^4 * LECs.dLECs["c3_NNLO"] * hc2 / 1000.0 + coeff_c4 = - 216 * gA2 / (4*(Fpi/hc)^4) * LECs.dLECs["c4_NNLO"] * hc2 / 1000.0 + + d6j_int = params3NF.dWS.d6j_int + d6j_lj3 = params3NF.dWS.d6j_lj3 + d6j_dot = params3NF.dWS.d6j_dot + d9j = params3NF.dWS.d9j + d9j_int = params3NF.dWS.d9j_int + dcgm0 = params3NF.dWS.dcgm0 + + hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2)*hat(b_s12)*hat(k_s12) * hat(k_l12)*hat(k_l3) + s6j = d6j_dot[1][get_nkey2(b_s12,k_s12)] + phase6j = (-1)^((dJ123-b_j3)/2 +b_s12+k_j12) + + key1 = get_nkey3(1,1,1) + key2 = get_nkey2(k_t12,1) + key3 = get_nkey3(b_t12,1,1) + rac_9jc4= d9j[key1][key2][key3] / d6j_dot[1][get_nkey2(b_t12,k_t12)] + + e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E + e1p= ket.e1 ; e2p= ket.e2; Eket = ket.E + Ekey = get_nkey2(Ebra,Eket) + e4key = get_nkey4(e1,e2,e1p,e2p) + keybra = get_nkey4(b_n12,b_l12,b_n3,b_l3) + keyket = get_nkey4(k_n12,k_l12,k_n3,k_l3) + dict_c1 = inner_integ.integ_c1[Ekey][e4key][keybra][keyket] + dict_c34= inner_integ.integ_c34[Ekey][e4key][keybra][keyket] + + ret_c1 = ret_c3 = ret_c4 = 0.0 + for V = abs(b_l12-k_l12):b_l12+k_l12 + Vfac = hat(V) * dcgm0[get_nkey3(V,k_l12,b_l12)] + if Vfac == 0.0; continue;end + for R = abs(b_l3-k_l3):b_l3+k_l3 + Rfac = hat(R) * dcgm0[get_nkey3(R,k_l3,b_l3)] + if Rfac == 0.0; continue;end + ## c1 term + if s6j != 0.0 + Ymin = max(max(abs(V-1),abs(b_j12-k_j12)),div(abs(b_j3-k_j3),2)) + Ymax = min(V+1,min(b_j12+k_j12,div(b_j3+k_j3,2))) + for Y = Ymin:Ymax + if !tri_check(R,1,Y);continue;end + if !tri_check(b_j3/2,k_j3/2,Y);continue;end + key1 = get_nkey3(b_l12,b_s12,b_j12) + key2 = get_nkey3(k_l12,k_s12,k_j12) + key3 = get_nkey3(V,1,Y) + V9j = d9j_int[key1][key2][key3] + + key1 = get_nkey3(R,1,Y) + key2 = get_nkey2(b_l3,b_j3) + key3 = get_nkey3(k_l3,1,k_j3) + R9j = d9j[key1][key2][key3] + + y6j = flip_needed_6j(b_j12,k_j12,Y,k_j3,b_j3,dJ123,d6j_lj3) + if y6j == 0.0;continue;end + + Yfac = (-1)^Y * hat(Y) * dcgm0[get_nkey3(Y,1,V)] * V9j * R9j *y6j + + if Yfac == 0.0; continue;end + + # if debug + # Yfac_debug = (-1)^Y * hat(Y) * clebschgordan(Y,0,1,0,V,0) + # Yfac_debug *= wigner9j(b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,V,1,Y) + # Yfac_debug *= wigner9j(b_l3,1/2,b_j3/2,k_l3,1/2,k_j3/2,R,1,Y) + # Yfac_debug *= wigner6j(Float64,b_j12,k_j12,Y,k_j3/2,b_j3/2,dJ123/2) + # @assert abs(Yfac-Yfac_debug) < 1.e-8 "Yfac error $Yfac $Yfac_debug" + # end + + for K3 = 0:1 + K3fac = sqrt(binomial(3,2*K3)) * hat(1-K3) + Xmin = max(abs(K3-Y),abs(R+K3-1)) + Xmax = min(K3+Y,R+1-K3) + for X = Xmin:Xmax + Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,1-K3,R)] + tkey = -1 + if Y <= X + tkey = get_nkey_from_key6j(Y,X,1-K3,1,R) + else + tkey = get_nkey_from_key6j(X,Y,1,1-K3,R) + end + Xfac *= d6j_int[K3+1][tkey] + + # if debug + # Xfac_debug = hat(X)^2 * clebschgordan(Float64,X,0,K3,0,Y,0) * clebschgordan(Float64,X,0,1-K3,0,R,0) + # Xfac_debug *= wigner6j(Float64,Y,X,K3,1-K3,1,R) + # @assert abs(Xfac-Xfac_debug) < 1.e-8 "Xfac err $Xfac $Xfac_debug" + # end + + integ = dict_c1[get_nkey2(K3,X)] + tsum = Vfac * Rfac * Yfac * K3fac * Xfac * integ + ret_c1 += tsum + + # if K3 == 1 && tsum != 0.0 + # Vfac_debug = hat(V) * dcgm0[get_nkey3(V,k_l12,b_l12)] + # Rfac_debug = hat(R) * dcgm0[get_nkey3(R,k_l3,b_l3)] * R9j + # Yfac_debug = (-1)^Y * hat(Y) * dcgm0[get_nkey3(Y,1,V)] * V9j *y6j + # Xfac_debug = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,1-K3,R)] + + # # println("V ",@sprintf("%3i",V)," R",@sprintf("%3i",R)," Y",@sprintf("%3i",Y), + # # " K3",@sprintf("%3i",K3), + # # " Vfac",@sprintf("%12.5e",Vfac_debug), + # # " Rfac",@sprintf("%12.5e",Rfac_debug), + # # " Yfac",@sprintf("%12.5e",Yfac_debug), + # # " Xfac",@sprintf("%12.5e",Xfac_debug), + # # " over",@sprintf("%12.5e",integ)) + # end + + end + end + end + end + ## c3&c4 term + c3fac = s6j + c4fac = (-1)^(-b_t12 + b_j3 - b_s12) * rac_9jc4 + for K1 = 0:2:2 + for K2 = 0:2:2 + # c3 term + Ymin = max(abs(K1-V),abs(K2-R)) + Ymax = min(K1+V,K2+R) + for Y = Ymin:Ymax + if !tri_check(K1,V,Y); continue;end + if !tri_check(K2,R,Y); continue;end + K12fac = (-1)^((K1+K2)/2) * hat(K1) * hat(K2) * dcgm0[get_nkey3(1,1,K1)] * dcgm0[get_nkey3(1,1,K2)] + + Yfac = hat(Y) * dcgm0[get_nkey3(Y,K1,V)] + Zmin = max(abs(Y-1),max(abs(V-1),max(abs(R-1),max(abs(b_j12-k_j12),div(abs(b_j3-k_j3),2))))) + Zmax = min(Y+1,min(V+1,min(R+1,min(b_j12+k_j12,div(b_j3+k_j3,2))))) + for Z = Zmin:Zmax + Zfac = hat(Z)^2 * (-1)^Z + + key1 = get_nkey3(R,1,Z) + key2 = get_nkey2(b_l3,b_j3) + key3 = get_nkey3(k_l3,1,k_j3) + R9j = d9j[key1][key2][key3] + + # try + # Z6j_1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) + # catch + # println("z6j_1\n{ $b_j12 $k_j12 $Z\n $k_j3/2 $b_j3/2 $dJ123/2") + # end + Z6j_1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) + if Z6j_1 == 0.0;continue;end + + tkey = -1 + if Z <= 1 + tkey = get_nkey_from_key6j(Z,1,K2,R,1) + else + tkey = get_nkey_from_key6j(1,Z,R,K2,1) + end + # try + # Z6j_2 = d6j_int[Y+1][tkey] + # catch + # println("z6j_2\n{ $Z 1 $Y\n$K2 $R 1") + # end + Z6j_2 = d6j_int[Y+1][tkey] + + + tkey = -1 + if Z <= 1 + tkey = get_nkey_from_key6j(Z,1,K1,V,1) + else + tkey = get_nkey_from_key6j(1,Z,V,K1,1) + end + zc3_6j = d6j_int[Y+1][tkey] + + key1 = get_nkey3(b_l12,b_s12,b_j12) + key2 = get_nkey3(k_l12,k_s12,k_j12) + key3 = get_nkey3(V,1,Z) + zc3_9j = d9j_int[key1][key2][key3] + + Z_c4 = Zfac * R9j * Z6j_1 * Z6j_2 + Z_c3 = Z_c4 * zc3_9j * zc3_6j + + for K3 = 0:K2 + K3fac = sqrt(binomial(2*K2+1,2*K3)) * hat(K2-K3) + + Xmin = max(abs(K3-Y),abs(R-K2+K3)) + Xmax = min(K3+Y,R+K2-K3) + for X = Xmin:Xmax + if !tri_check(X,K3,Y);continue;end + if !tri_check(X,K2-K3,R);continue;end + + Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,K2-K3,R)] + tkey = -1 + if Y <= X + tkey = get_nkey_from_key6j(Y,X,K2-K3,K2,R) + else + tkey = get_nkey_from_key6j(X,Y,K2,K2-K3,R) + end + Xfac *= d6j_int[K3+1][tkey] + + # try + # integ = dict_c34[get_nkey4(K1,K2,K3,X)] + # catch + # println("K1 $K1 K2 $K2 K3 $K3 X $X Y $Y") + # println("keys ",keys(dict_c34)) + # end + integ = dict_c34[get_nkey4(K1,K2,K3,X)] + + ret_c3 += c3fac * K12fac * Vfac * Rfac * Yfac * Z_c3 * K3fac * Xfac * integ + + for K4 = 0:2 + if !tri_check(K4,b_s12,k_s12);continue;end + if !tri_check(K4,V,Z);continue;end + if !tri_check(K4,K1,1);continue;end + K4fac = hat(K4)^2 + key1 = get_nkey3(b_l12,b_s12,b_j12) + key2 = get_nkey3(k_l12,k_s12,k_j12) + key3 = get_nkey3(V,K4,Z) + K4fac *= d9j_int[key1][key2][key3] + + key1 = get_nkey3(K4,1,1) + key2 = get_nkey2(b_s12,1) + key3 = get_nkey3(k_s12,1,1) + K4fac *= d9j[key1][key2][key3] + + tkey = -1 + if Z <= 1 + tkey = get_nkey_from_key6j(Z,1,K1,V,K4) + else + tkey = get_nkey_from_key6j(1,Z,V,K1,K4) + end + K4fac *= d6j_int[Y+1][tkey] + + tkey = get_nkey_from_key6j(1,1,1,K4,K1) + K4fac *= d6j_int[1+1][tkey] + + ret_c4 += c4fac * K12fac * Vfac * Rfac * Yfac * Xfac* Z_c4 * K3fac * K4fac* integ + end + end + end + end + end + end + end + end + end + + if ret_c1 != 0.0 + hatc1 = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) + s6j_c1 = s6j * hat(b_s12)*hat(k_s12) + + # println("Idot ",@sprintf("%12.5f", tdot), + # " s6j ", @sprintf("%12.5f", s6j_c1), + # " hats ", @sprintf("%12.5f", hatc1), + # " vsum1 ", @sprintf("%12.5e", ret_c1), + # "coeff ", @sprintf("%12.5f", coeff_c1/LECs.dLECs["c1_NNLO"])) + # #exit() + end + + v_c1 = coeff_c1 * tdot *hats * phase6j * s6j * ret_c1 + v_c3 = coeff_c3 * tdot *hats * phase6j * ret_c3 + v_c4 = coeff_c4 * tdot *hats * phase6j * ret_c4 + return v_c1 + v_c3 + v_c4 +end \ No newline at end of file diff --git a/src/chiEFTint/threebodyforce.jl b/src/chiEFTint/threebodyforce.jl index 14711042..8eecdb57 100644 --- a/src/chiEFTint/threebodyforce.jl +++ b/src/chiEFTint/threebodyforce.jl @@ -1,364 +1,447 @@ """ -Not used + struct `nine_j_stuff` 9j dict and keys used for HOBs in 3NF """ +struct nine_j_stuff + dict9j_HOB::Vector{Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}} + tkeys9j::Vector{Vector{Int64}} +end struct dWS3n - dcgm0::Dict{Vector{Int64},Float64} - d6j::Dict{Vector{Int64},Float64} - d9j::Dict{Vector{Int64},Float64} - dtri::Dict{Vector{Int64},Float64} - keycg::Vector{Int64} - key6j::Vector{Int64} - key9j::Vector{Int64} + dcgm0::Dict{Int64,Float64} + d6j_hfspin::Dict{Int64,Float64} + d6j_int::Vector{Dict{Int64,Float64}} + d6j_dot::Dict{Int64,Dict{Int64,Float64}} + d6j_lj3::Dict{Int64,Dict{Int64,Float64}} + d9j::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} + d9j_int::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} + dtri::Dict{Vector{Int64},Float64} + keycg::Vector{Vector{Int64}} + key6j::Vector{Int64} + key9j::Vector{Int64} + ninej_stuff::nine_j_stuff end -struct params3b +struct mesh_3NF + ps::Vector{Float64} + wps::Vector{Float64} + qs::Vector{Float64} + wqs::Vector{Float64} + pqs::Matrix{Float64} + wpqs::Vector{Float64} + us::Vector{Float64} + wus::Vector{Float64} +end + +struct params3b e3max::Int64 N3max::Int64 L3max::Int64 j3max::Int64 + J12max::Int64 hw::Int64 + chiorder3NF::Int64 + Lambda3NF::Float64 + LambdaChi::Float64 TFrenorm::Bool - meshpoints::Vector{Vector{Float64}} - LECs::Vector{Float64} + pmax3::Float64 + rmax3::Float64 + meshpoints::mesh_3NF + LECs::LECs dWS::dWS3n + regulator::String +end + +struct channel3b_Jj + dJ123::Int64 + dT123::Int64 + P123::Int64 + L12::Int64 + S12::Int64 + J12::Int64 + T12::Int64 + dj3::Int64 + l3::Int64 +end + +struct state_Jacobi + p::Float64 + q::Float64 + alpha::channel3b_Jj +end + +struct ket_JacobiHO + n::Int64 + l::Int64 + s::Int64 + j::Int64 + t::Int64 + N::Int64 + L::Int64 + J::Int64 + dJ3::Int64 + dT3::Int64 + e1::Int64 + e2::Int64 + E::Int64 end -function test3NF(;target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"]) +function get_ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3) + e1 = 2*n+l + e2 = 2*N+L + Eket = e1+e2 + return ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3,e1,e2,Eket) +end + +function test3NF(;target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"],fn_params="optional_parameters.jl") to = TimerOutput() - LECs = Float64[ ];idxLECs=Dict{String,Int64}();dLECs=Dict{String,Float64}() - read_LECs!(LECs,idxLECs,dLECs;initialize=true) - for (k,target) in enumerate(target_LECs) - idx = idxLECs[target] - tLEC = LECs[idx] - dLECs[target] = tLEC - end - ### parameters + io = select_io(false,"",[]) + paramsNN = init_chiEFTparams(;io=io,fn_params=fn_params) + LECs = read_LECs(paramsNN.pottype) + + ### parameters (to be included in params) TFrenorm = false - Np = Nq = 25; pmax3 = 8.0 + + main_basis="Jacobi" #K.Hebeler + main_basis="JacobiHO" #P.Navratil + + regulator = "nonlocal" + regulator = "local" + + Np = Nq = 10 #25 + Nangle = 10 #25 + pmax3 = 10.0 + rmax3 = 10.0 e3max = 8 - L3max = 0 # to be 4 + L3max = 0 # (notused now) N3max = 8 # to be 40? j3max = 9 # said to be sufficient, but can be e3max*2 + 3 - gl_p,glw_pq = Gauss_Legendre(0.0,pmax3,Np) - gl_q = copy(gl_p) - meshpoints = [gl_p,gl_q,glw_pq] - @timeit to "precalc 6j&9j" dWS = prep_dWS3n(e3max,N3max) - params = params3b(e3max,N3max,L3max,j3max,hw,TFrenorm,meshpoints,LECs,dWS) + J12max = 7 + chiorder3b = 2 # NNLO + Lambda3NF = 400.0 + LambdaChi = 700.0 + + @timeit to "precalc WignerSymbols" dWS = prep_dWS3n(paramsNN,e3max,N3max,J12max,j3max,to) + meshpoints = make_3b_mesh_mats(pmax3,Np,Nq,Nangle) + params3N = params3b(e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,regulator) - labframe = true - if labframe - #calculation of 3NF in laboratory frame - @timeit to "ch" calc_channel_T(params,to) + if main_basis == "Jacobi" # K.Hebeler type + Calc_3NF_in_Jacobi_coordinate(params3N,LECs,to) + elseif main_basis == "JacobiHO" # P.Navratil type + Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) else - #solve three-body system + @error "main_basis=$main_basis is not supported" end - show(to, allocations = true,compact = false);println("") - #base3NF = params3b(e3max,hw,TFrenorm) -end -function calc_channel_T(params,to) - j3max = params.j3max - JPTs = Vector{Int64}[ ] - n = 0 - for t = 1:2:3 - for j = 1:2:j3max - for parity = 1:-2:-1 - n += 1 - push!(JPTs, [j,parity,t]) - end - end - end - nch = (j3max +1) * 2 - if n!= nch;println("warn!");end - cfpdims = Vector{Vector{Int64}}[] - for ich = 1:nch - JPT = JPTs[ich] - j,p,t = JPT - println("ich ",@sprintf("%4i",ich), - " J =",@sprintf("%3i", j), - " P =",@sprintf("%3i", p), - " T =",@sprintf("%3i", t)) - push!(cfpdims, Vector{Int64}[]) - if !check_binexists(ich,JPT,params) - @timeit to "get" get_dim_cfp!(cfpdims[ich],JPT,params,to) - @timeit to "set" set_cfps(cfpdims[ich],JPT,params,to) - else - #read_cfps() - end - end - return nothing + show(to, allocations = true,compact = false);println("") end -function make_cfpbinname(JPT,params;dirname="./cfps/") - j,p,t=JPT - Nmax = params.N3max - fname = dirname*"cfp_j"*string(j)*"p" - fname *= ifelse(p==1,"+","-")*"t"*string(t) - fname *= "_Nmax"*string(Nmax)*".bin" - return fname -end - -function check_binexists(ich,JPT,params;dirname="./cfps/") - fname = make_cfpbinname(JPT,params;dirname=dirname) - return isfile(fname) +function make_3b_mesh_mats(pmax3,Np,Nq,Nangle) + ps,wps = Gauss_Legendre(0.0,pmax3,Np) + qs,wqs = Gauss_Legendre(0.0,pmax3,Nq) + pqs,wpqs,dim = make_pq(ps,wps,qs,wqs) + us,wus = Gauss_Legendre(-1.0,1.0,Nangle) + return mesh_3NF(ps,wps,qs,wqs,pqs,wpqs,us,wus) end +""" + prep_dWS3n(e3max,N3max) -function get_dim_cfp!(cfpdim,JPT,params,to) - dWS = params.dWS - j,p,t = JPT - for N = 0:params.N3max - ndim = 0 - diag = Float64[] - for n12 = 0:div(N,2) - for n3 = 0:div(N-2*n12,2) - for l12 = 0:N-2*n12 -2*n3 - l3 = N- 2*n12 -2*n3 -l12 - if (-1)^(l12+l3) != p;continue;end - for s12 = 0:1 - for j12 = abs(l12-s12):l12+s12 - for t12 = 0:1 - if !tri_check(2*t12,1,t);continue;end - if (-1)^(l12+s12+t12) != -1 ;continue;end - for j3 = abs(2*l3-1):2:2*l3 +1 - if !tri_check(2*j12, j3, j);continue;end - ndim += 1 - if N==0 && JPT == [1,-1,1] - println(" n12 $n12,l12 $l12, s12 $s12 ,", - " j12 $j12, t12 $t12, n3 $n3, l3 $l3, j3 $j3 ") - end - r = anti_op_isospin(dWS,n12,l12,s12,j12,t12,n3,l3,j3, - n12,l12,s12,j12,t12,n3,l3,j3,j,t, - to) - push!(diag,r) + to prepare Wigner symbols (CG/6j/9j) for three body force + Note: + * only j1 <= j2 case is considered for 6j symbols {j1 j2 j12;j3 J j23} + * PrecalcHOB is called in this function +""" +function prep_dWS3n(paramsNN,e3max,N3max,J12max,j3max,to) + dcgm0 = Dict{Int64,Float64}() + dtri = Dict{Vector{Int64},Float64}() + d6j_hfspin = Dict{Int64,Float64}() + d9j = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + d9j_int = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + @timeit to "trinomial&cgm0" begin + #(l1,0,l2,0|l,0) type CG coeff., which appear in HOBs and PW 3NF matrix elements + lmax = 2*N3max + for l = 0:lmax + for l1 = 0:lmax + for l2 = 0:lmax + key = [l1,l2,l] + dtri[key] = trinomial(l1,l2,l) end - end end - end end - end - end - north = Int(round(sum(diag))) - push!(cfpdim,[ndim,north]) - end - return nothing -end - -function set_cfps(cfpdim,JPT,params,to) - fname = make_cfpbinname(JPT,params) - io = open(fname,"w") - j,p,t= JPT; Nmax=params.N3max - write(io, j);write(io,p);write(io,t);write(io,Nmax) - dWS = params.dWS - nlsjts = [ zeros(Int64,8,cfpdim[N+1][1]) for N=0:params.N3max] - j,p,t = JPT - for N = 0:params.N3max - nphys, north = cfpdim[N+1] - nlsjt = @views nlsjts[N+1] - i = 0 - for n12 = 0:div(N,2) - for n3 = 0:div(N-2*n12,2) - for l12 = 0:N-2*n12 -2*n3 - l3 = N- 2*n12 -2*n3 -l12 - if (-1)^(l12+l3) != p;continue;end - for s12 = 0:1 - for j12 = abs(l12-s12):l12+s12 - for t12 = 0:1 - if !tri_check(2*t12,1,t);continue;end - if (-1)^(l12+s12+t12) != -1 ;continue;end - for j3 = abs(2*l3-1):2:2*l3 +1 - if !tri_check(2*j12, j3, j);continue;end - i += 1 - #println("i $i nlsjt $nlsjt l12 $l12 l3 $l3 j3 $j3") - nlsjt[1,i] = n12; nlsjt[2,i] = l12 - nlsjt[3,i] = s12; nlsjt[4,i] = j12 - nlsjt[5,i] = t12; nlsjt[6,i] = n3 - nlsjt[7,i] = l3; nlsjt[8,i] = j3 + for l = 0:lmax + for l1 = 0:lmax + for l2 = abs(l-l1):l+l1 + if !tri_check(l1,l2,l);continue;end + tkey = get_nkey3(l1,l2,l) + dcgm0[tkey] = clebschgordan(Float64,l1,0,l2,0,l,0) end - end end - end - end - end - end - #println("JPT $JPT i $i ndim/north $nphys $north ") - if nphys == 0;continue;end - if north == 0;continue;end - A = zeros(Float64,nphys,nphys) - for ib = 1:nphys # bra - n12,l12,s12,j12,t12,n3,l3,j3 = @view nlsjt[:,ib] - for ik = 1:ib # ket - n45,l45,s45,j45,t45,n6,l6,j6= @view nlsjt[:,ik] - @timeit to "anti" anti = anti_op_isospin(dWS, - n12,l12,s12,j12,t12,n3,l3,j3, - n45,l45,s45,j45,t45,n6,l6,j6,j,t,to) - A[ib,ik] = A[ik,ib] = anti end - end - @timeit to "eigen" vals,vecs = eigen(A) - - write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params) - end - close(io) - return nothing -end - -function write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params) - write(io, nphys);write(io,north);write(io,N) - cfp = zeros(Float64,north,nphys) - hit = 0 - for i in eachindex(vals) - val = vals[i] - vec = @view vecs[:,i] - if abs(val - 1.0) < 1.e-5 - hit +=1 - cfp[hit,:] .= vec - write(io,vec) - elseif abs(val-0.0) < 1.e-5 - nothing - else - println("warn! something is wrong");exit() end - end - if north != hit; println("warn! something is wrong for north");exit();end - return nothing -end - -""" - prep_dWS3n(e3max,N3max) - - to prepare Wigner symbols (CG/6j/9j) for three body force -""" -function prep_dWS3n(e3max,N3max) - dcgm0 = Dict{Vector{Int64},Float64}() - dtri = Dict{Vector{Int64},Float64}() - d6j = Dict{Vector{Int64},Float64}() - d9j = Dict{Vector{Int64},Float64}() - for l = 0:2*N3max - for l1 = 0:2*N3max - for l2 = 0:2*N3max - key = [l1,l2,l] - dtri[key] = trinomial(l1,l2,l) + # coupling of spin 1/2 three particle (used for S12,S123,T12,T123) + s3 = 1//2 + for s12=0:1 + for s45=0:1 + smin = max(abs(s12-s3),abs(s45-s3)) + smax = min(s12+s3,s45+s3) + for S = smin:smax + key = get_nkey3(s12,2*S,s45) + d6j_hfspin[key] = wigner6j(Float64,1//2,1//2,s12,1//2,S,s45) + end end - end end - for l = 0:N3max - for l1 = 0:N3max - for l2 = abs(l-l1):l+l1 - if !tri_check(l1,l2,l);continue;end - key = [l1,l2,l] - dcgm0[key] = clebschgordan(Float64,l1,0,l2,0,l,0) + L12max = N3max*2 + @timeit to "9j" for l12 = 0:L12max + for s12 = 0:1 + for j12 = abs(l12-s12):l12+s12 + nkey1 = Int(get_nkey3(l12,s12,j12)) + if get(d9j,nkey1,nothing) == nothing; d9j[nkey1]=Dict{Int64,Dict{Int64,Float64}}();end + for l3 = 0:N3max + ds3 = 1 + for dj3 = abs(2*l3-ds3):2:2*l3+ds3 + j3 = dj3//2 + nkey2 = Int(get_nkey2(l3,dj3)) + if get(d9j[nkey1],nkey2,nothing) == nothing; d9j[nkey1][nkey2]=Dict{Int64,Float64}();end + for Lam = abs(l12-l3):l12+l3 + if !tri_check(Lam,l12,l3);continue;end + for dS = abs(2*s12-ds3):2:2*s12+ds3 + S = dS//2 + if !tri_check(S,s12,s3);continue;end + for dJ = abs(2*j12-dj3):2:2*j12+dj3 + J = dJ //2 + if !tri_check(J,j12,j3);continue;end + t9j = wigner9j(l12,s12,j12,l3,s3,j3,Lam,S,J) + nkey3 = Int(get_nkey3(Lam,dS,dJ)) + if get(d9j[nkey1][nkey2],nkey3,nothing) == nothing; d9j[nkey1][nkey2][nkey3]=0.0;end + d9j[nkey1][nkey2][nkey3] = t9j + end + end + end + end + end + end end - end end - s3 = 1//2 - for s12=0:1 - for s45=0:1 - smin = max(abs(s12-s3),abs(s45-s3)) - smax = min(s12+s3,s45+s3) - for S = smin:smax - key = [ 2*s12, 2*S,2*s45] - d6j[key] = wigner6j(Float64,1//2,1//2,s12,1//2,S,s45) + @timeit to "9jint" begin + for l = 0:N3max + for s = 0:1 + for j = abs(l-s):l+s + key1 = get_nkey3(l,s,j) + d9j_int[key1] = Dict{Int64,Dict{Int64,Float64}}() + for lp = 0:N3max + for sp = 0:1 + for jp = abs(lp-sp):lp+sp + key2 = get_nkey3(lp,sp,jp) + d9j_int[key1][key2] = Dict{Int64,Float64}() + for V = abs(l-lp):l+lp + for Z = abs(V-1):V+1 + for S = abs(s-sp):s+sp + key3 = get_nkey3(V,S,Z) + t9j = wigner9j(l,s,j,lp,sp,jp,V,S,Z) + d9j_int[key1][key2][key3] = t9j + end + end + end + end + end + end + end + end end - end end - for l12 = 0:N3max - for s12 = 0:1 - for j12 = abs(l12-s12):l12+s12 - for l3 = 0:N3max-l12 - s3 = 1//2 - for j3 = abs(l3-s3):l3+s3 - for Lam = abs(l12-l3):l12+l3 - if !tri_check(Lam,l12,l3);continue;end - for S = abs(s12-s3):s12+s3 - if !tri_check(S,s12,s3);continue;end - for J = abs(j12-j3):j12+j3 - if !tri_check(J,j12,j3);continue;end - key = [l12,2*s12,2*j12, - l3, j3*2, - Lam,2*S,2*J] # s3=1/2 is trivial, so skipped - d9j[key] = wigner9j(l12,s12,j12,l3,s3,j3,Lam,S,J) - end + + @timeit to "6jsymbols" begin + Jmax = 2*N3max + int_jmax = 2*N3max + d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] + d6j_lj3 = Dict{Int64,Dict{Int64,Float64}}() + for totJ = 0:Jmax + tdict = d6j_int[totJ+1] + for j1 = 0:int_jmax + for j2 = j1:int_jmax + if !tri_check(j1,j2,totJ);continue;end + # integer-only part + for Jp = 0:Jmax + for j3 = 0:int_jmax + if !tri_check(j2,j3,Jp);continue;end + for j4 = 0:int_jmax + if !tri_check(j3,j4,totJ);continue;end + if !tri_check(j1,j4,Jp);continue;end + t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) + nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) + tdict[nkey] = t6j + end + end + end + # 3-integer + 3-half-integer part{j1,j2,totJ; J3',J3,J123} + key_int = get_nkey3(j1,j2,totJ) + d6j_lj3[key_int] = Dict{Int64,Float64}() + for J3p = 1:2:Jmax*2 + for J3 = 1:2:Jmax*2 + if !tri_check(J3p//2,J3//2,totJ);continue;end + for J123 = 1:2:j3max + if !tri_check(j1,J3//2,J123//2);continue;end + t6j = wigner6j(Float64,j1,j2,totJ,J3p//2,J3//2,J123//2) + nkey = get_nkey3(J3p,J3,J123) + d6j_lj3[key_int][nkey] = t6j + end + end + end + end + end + end + # {t(12) t'(12) T'=1: 1/2 1/2 T123(S123)} + d6j_dot = Dict{Int64,Dict{Int64,Float64}}() + Tp = 1 + for T = 1:2:3 + d6j_dot[T] = Dict{Int64,Float64}() + tdict = d6j_dot[T] + for t = 0:1 + for tp = 0:1 + t6j = wigner6j(Float64,t,tp,Tp,1//2,1//2,T//2) + tkey = get_nkey2(t,tp) + tdict[tkey] = t6j end - end end - end end - end end - #wigner9j(l12,s12,j12,l3,1//2,j3//2,lambda,stot//2,jtot//2) - #wigner6j(Float64,1//2,1//2,s12,1//2,stot//2,s45) - keycg = zeros(Float64,3); key6j = zeros(Float64,3);key9j = zeros(Float64,8) - return dWS3n(dcgm0,d6j,d9j,dtri,keycg,key6j,key9j) + keycg = [ zeros(Float64,3) for i=1:nthreads()] + key6j = zeros(Float64,3);key9j = zeros(Float64,8) + @timeit to "HOB" ninej_stuff = PreCalcHOB(paramsNN,d6j_int,to;emax_calc=e3max,mode3n=true,N3max=N3max) + return dWS3n(dcgm0,d6j_hfspin,d6j_int,d6j_dot,d6j_lj3,d9j,d9j_int,dtri,keycg,key6j,key9j,ninej_stuff) end """ - overwrite_key6!(s12,S,s45,key) + overwrite_key6!(s12,S,s45,key) overwrite key for 6j symbols """ function overwrite_key6!(s12,S,s45,key) - key[1]=s12; key[2]=S; key[3]=s45 - return nothing -end - -""" - overwrite_key9!(l12,s12,j12,l3,j3,Lam,stot,jtot,key) - -overwrite key for 9j symbols -""" -function overwrite_key9!(l12,s12,j12,l3,j3,Lam,stot,jtot,key) - key[1]=l12; key[2]=s12; key[3]=j12 - key[4]=l3 ; key[5]=j3; - key[6]=Lam; key[7]=stot; key[8]=jtot - return nothing + key[1]=s12; key[2]=S; key[3]=s45 + return nothing end """ - anti_op_isospin(dWS,n12,l12,s12,j12,t12,n3,l3,j3,n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot,to) - + anti_op_isospin(params,n12,l12,s12,j12,t12,n3,l3,j3,n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot,to) + Function to calc. matrix element of antisymmetrizer. Detailed derivation can be found in e.g., Eq.(3.119) of Master Thesis by Joachim Langhammer (2010), TUDarmstadt. """ -function anti_op_isospin(dWS, +function anti_op_isospin(params::params3b, n12,l12,s12,j12,t12,n3,l3,j3, n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot, to) - ex = 0.0 - if (2 * n12 + l12 + 2 * n3 + l3 != 2 * n45 + l45 + 2 * n6 + l6);return 0.0;end - s_min = max(abs(2*s12 -1), abs(2*s45 -1)) - s_max = min(2*s12+1, 2*s45+1) - X6 = dWS.d6j; key6 = dWS.key6j - X9 = dWS.d9j; key9 = dWS.key9j - for stot = s_min:2:s_max #Note: stot is already doubled - lambda_min = max(abs(l12-l3),abs(l45-l6),div(abs(jtot-stot),2)) - lambda_max = min(l12+l3, l45+l6, div(jtot+stot,2)) - for lambda = lambda_min:lambda_max - tmp = sqrt((2*j12+1)*(j3+1)*(2*lambda+1)*(stot+1)) - tmp *= sqrt((2*j45+1)*(j6+1)*(2*lambda+1)*(stot+1)) - tmp *= sqrt((2*s12+1)*(2*s45+1)) - try - overwrite_key9!(l12,2*s12,2*j12,l3,j3,lambda,stot,jtot,key9); tmp *= X9[key9] - catch - println("key9 $key9 l12 $l12 l3 $l3 j3 $j3") - exit() + dWS = params.dWS + dict_9jHOB = dWS.ninej_stuff.dict9j_HOB + tkeys = dWS.ninej_stuff.tkeys9j + ex = 0.0 + if (2 * n12 + l12 + 2 * n3 + l3 != 2 * n45 + l45 + 2 * n6 + l6);return 0.0;end + s_min = max(abs(2*s12 -1), abs(2*s45 -1)) + s_max = min(2*s12+1, 2*s45+1) + X6 = dWS.d6j_hfspin; key6 = dWS.key6j; X9 = dWS.d9j + for stot = s_min:2:s_max #Note: stot is already doubled + tkey9j = tkeys[threadid()] + lambda_min = max(abs(l12-l3),abs(l45-l6),div(abs(jtot-stot),2)) + lambda_max = min(l12+l3, l45+l6, div(jtot+stot,2)) + for lambda = lambda_min:lambda_max + tmp = sqrt((2*j12+1)*(j3+1)*(2*lambda+1)*(stot+1)) + tmp *= sqrt((2*j45+1)*(j6+1)*(2*lambda+1)*(stot+1)) + tmp *= sqrt((2*s12+1)*(2*s45+1)) + nkey1 = Int(get_nkey3(l12,s12,j12)) + nkey2 = Int(get_nkey2(l3,j3)) + nkey3 = Int(get_nkey3(lambda,stot,jtot)) + tmp *= X9[nkey1][nkey2][nkey3] + if tmp == 0.0; continue;end + nkey1 = get_nkey3(l45,s45,j45) + nkey2 = get_nkey2(l6,j6) + nkey3 = get_nkey3(lambda,stot,jtot) + tmp *= X9[nkey1][nkey2][nkey3] + tmp *= X6[get_nkey3(s12,stot,s45)] + tmp *= HObracket(n12, l12, n3, l3, n45, l45, n6, l6, lambda, 1.0/3.0,dWS,tkey9j,dict_9jHOB,to) + ex += tmp + end + end + tmp = (-1.0)^(s12 + t12 + s45 + t45) + tmp *= sqrt((2*t12+1)*(2*t45+1)) + tmp *= X6[get_nkey3(t12,ttot,t45)] + ex *= tmp + anti = - 2.0 * ex / 3.0 + if (n12 == n45 && l12 == l45 && s12 == s45 && j12 == j45 && + t12 == t45 && n3 == n6 && l3 == l6 && j3 == j6) + anti = (1.0 - 2.0 * ex ) / 3.0 + end + return anti +end + +function ret_fregvec_nonlocal(params;npow=2) + Lambda = params.Lambda3NF + pqs = params.meshpoints.pqs + dim = size(pqs)[1] + vec = zeros(Float64,dim) + for pqidx in eachindex(params.meshpoints.wpqs) + p,q = @view pqs[pqidx,:] + vec[pqidx] = nonlocal_regulator_3NF(p,q,npow,Lambda) + end + return vec +end + +""" +EGM => Eq.(19) in E.Epelbaum et al., PRC 66, 064001(2002). +Navratil => Eq.(11) in P.Navratil Few Body Syst. (2007) 41:117-140 +Lambda in given in MeV +""" +function nonlocal_regulator_3NF(p,q,npow,Lambda;type="Navratil") + if type == "EGM" + return exp( - ((p^2 + 3/4 * q^2)/((Lambda/hc)^2))^npow) + elseif type=="Navratil" + return exp( - ( 0.5 * (p^2 + q^2)/((Lambda/hc)^2))^2) + else + @error "function nonlocal_regulator_3NF: `type`=$type is not supported!" + end +end + +""" +!PRC 66, 064001(2002)の式(A4)? +! 6 E *(4 pi)^2 δJJ' δMM' δTT' δMTMT' δl0 δλ0 δl'0 δλ0 δsj δs'j' δI1/2 δI'1/2 δtt' δss' (-1)^(t+1) w6j(1/2,1/2,t,1/2,1/2,1) +! P.Navratil Few Body Syst. (2007) 41:117-140 式(14)に関連する表式が現れる +! <τ2・τ3> = 6 (-1)^(t+t'+T+1/2) *wigner6j(t,t',1,1/2,1/2,1/2) * wigner6j(t,t',1,1/2,1/2,T) +""" +function IsospinDot(t_ij::Int,t_kl::Int,dT::Int,dict6j) + fac = 6.0 * (-1)^(t_ij + t_kl + (dT+1)//2 ) + tkey = get_nkey2(t_ij,t_kl) + w6j1 = dict6j[1][tkey] # T=1/2 + w6j2 = dict6j[dT][tkey] + r = fac * w6j1 * w6j2 * hat(t_ij) * hat(t_kl) + return r +end + +""" +prepare R_nl(r) with 2n12+l12 + 2N + L = e12 + e3 = N3 <= N3max +Note that twice of reduced mass is used in this function +""" +function prep_Rnls(params3NF) + N3max = params3NF.N3max + rmass = 2*Mp*Mn/(Mp+Mn) + b = sqrt(hc^2 /(rmass* params3NF.hw)) + ps = params3NF.meshpoints.ps + nmesh = length(ps) + Rnl_r = Dict{Int64,Vector{Float64}}() + Rnl_p = Dict{Int64,Vector{Float64}}() + for E = 0:N3max + for n = 0:div(E,2) + l = E - 2*n + rnl_r = zeros(Float64,nmesh) + rnl_p = zeros(Float64,nmesh) + for (imesh,p) in enumerate(ps) + rnl_p[imesh] = p * single_Rnl(p,b,n,l) + r = p + rnl_r[imesh] = r * single_Rnl(r,1.0/b,n,l) + end + tkey = get_nkey3(E,n,l) + Rnl_p[tkey] = rnl_p + Rnl_r[tkey] = rnl_r end - overwrite_key9!(l45,2*s45,2*j45,l6,j6,lambda,stot,jtot,key9); tmp *= X9[key9] - overwrite_key6!(2*s12,stot,2*s45,key6);tmp *= X6[key6] - tmp *= gmosh2(n12, l12, n3, l3, n45, l45, n6, l6, lambda,1.0/3.0,dWS,to) - ex += tmp - end - end - tmp = (-1.0)^(s12 + t12 + s45 + t45) - tmp *= sqrt((2*t12+1)*(2*t45+1)) - overwrite_key6!(2*t12,ttot,2*t45,key6) - tmp *= X6[key6] - ex *= tmp - anti = - 2.0 * ex / 3.0 - if (n12 == n45 && l12 == l45 && s12 == s45 && j12 == j45 && - t12 == t45 && n3 == n6 && l3 == l6 && j3 == j6) - anti = (1.0 - 2.0 * ex ) / 3.0 - end - return anti -end \ No newline at end of file + end + return Rnl_r,Rnl_p +end + diff --git a/src/genuine3NF.jl b/src/genuine3NF.jl new file mode 100644 index 00000000..3bc65063 --- /dev/null +++ b/src/genuine3NF.jl @@ -0,0 +1,51 @@ +module genuine3NF + +using Base.Threads +using Combinatorics +using Glob +using LatinHypercubeSampling +using LaTeXStrings +using LinearAlgebra +using MPI +using Printf +using Random +using StatsBase +using Statistics +using SpecialFunctions +using TimerOutputs +using WignerSymbols + +### ChiEFTint.jl chiEFTint/ +include("chiEFTint/struct_const_io.jl") +include("chiEFTint/dict_LECs.jl") +include("chiEFTint/contact.jl") +include("chiEFTint/pionexchange.jl") +include("chiEFTint/angmom_algebra.jl") +include("chiEFTint/eff3nf.jl") +include("chiEFTint/main_chiEFTint.jl") +include("chiEFTint/calibration.jl") +include("chiEFTint/valence.jl") +include("chiEFTint/renorm.jl") +include("chiEFTint/threebodyforce.jl") +include("chiEFTint/threebody_Jacobi.jl") +include("chiEFTint/threebody_JacobiHO.jl") +include("chiEFTint/matter.jl") +include("chiEFTint/nn_sampling.jl") +export make_chiEFTint +export test3NF + +### HartreeFock.jl +include("hartreefock.jl/def_struct.jl") +include("hartreefock.jl/io_input.jl") +include("hartreefock.jl/main.jl") +include("hartreefock.jl/hf_mbpt.jl") +include("hartreefock.jl/operator.jl") +export nuclist +export hf_main + +include("IMSRG.jl/imsrg_util.jl") +end + + + + diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 4cf38859..ec67c02a 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -321,11 +321,11 @@ end struct `dWS2n`, Wigner symbols used in PreCalcHOB # Fields - `dtri::Dict{Vector{Int64},Float64}` dict for trinomial -- `dcgm0::Dict{Vector{Int64},Float64}` dict for special CG coefficients +- `dcgm0::Dict{Int64,Float64}` dict for special CG coefficients - `keycg::Vector{Vector{Int64}}` array of key for cg """ struct dWS2n dtri::Dict{Vector{Int64},Float64} - dcgm0::Dict{Vector{Int64},Float64} + dcgm0::Dict{Int64,Float64} keycg::Vector{Vector{Int64}} -end +end \ No newline at end of file diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index fa348fa9..be47ff13 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -339,15 +339,6 @@ function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to) return tf end -""" - get_nkey_from_abcdarr(tkey;ofst=1000) - -To get integer key from an Int array (with length greater than equal 4) -""" -function get_nkey_from_abcdarr(tkey;ofst=1000) - return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 -end - """ get_abcdarr_from_intkey!(nkey,abcdarr;ofst=1000) diff --git a/src/norm.dat b/src/norm.dat new file mode 100644 index 00000000..311ef3be --- /dev/null +++ b/src/norm.dat @@ -0,0 +1,23 @@ +# J 1 P 1 T 1NORM2(ve) 8.05526856 8.05526 +# J 1 P-1 T 1NORM2(ve) 3.74158911 3.74158 + J 3 P 1 T 1NORM2(ve) 2.87243315 2.84568! +# J 3 P-1 T 1NORM2(ve) 3.77725860 3.77725 +# J 5 P 1 T 1NORM2(ve) 2.46695453 2.46695 +# J 5 P-1 T 1NORM2(ve) 2.18971638 2.18971 +# J 7 P 1 T 1NORM2(ve) 1.52838722 1.52838 +# J 7 P-1 T 1NORM2(ve) 1.08656234 1.08656 +# J 9 P 1 T 1NORM2(ve) 1.09686297 1.09686 +# J 9 P-1 T 1NORM2(ve) 0.73281598 0.73281 + J 1 P 1 T 3NORM2(ve) 3.92433808 3.63682! +# J 1 P-1 T 3NORM2(ve) 1.72938762 1.72939 +# J 3 P 1 T 3NORM2(ve) 1.13087437 1.13087 +# J 3 P-1 T 3NORM2(ve) 1.73822894 1.73823 +# J 5 P 1 T 3NORM2(ve) 1.01854566 1.01855 + J 5 P-1 T 3NORM2(ve) 0.96365137 0.92946! + J 7 P 1 T 3NORM2(ve) 0.57120405 0.56321! +# J 7 P-1 T 3NORM2(ve) 0.43335354 0.43335 +# J 9 P 1 T 3NORM2(ve) 0.42599615 0.42600 +# J 9 P-1 T 3NORM2(ve) 0.26738644 0.26739 + +#問題1: difference in some channels +#問題2: norm(ve) \ No newline at end of file From 689628de295b3c6c22766c77ecc8b3541c07cb9a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 15:57:11 +0900 Subject: [PATCH 196/269] ci fixed --- .github/workflows/CI.yml | 2 +- .github/workflows/CI.yml~ | 104 ++++++++++++++++++++++++++++++++++++++ 2 files changed, 105 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/CI.yml~ diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e5d6b0b7..bc325747 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -51,8 +51,8 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - run: sudo apt-get update - name: Setup MPI + uses: actions/checkout@v3 uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} diff --git a/.github/workflows/CI.yml~ b/.github/workflows/CI.yml~ new file mode 100644 index 00000000..e5d6b0b7 --- /dev/null +++ b/.github/workflows/CI.yml~ @@ -0,0 +1,104 @@ +name: CI +on: + push: + branches: + - develop + tags: '*' + exclude: "log_sample_script.txt" + +concurrency: + group: ${{ github.workflow }}-${{ github.ref }} + cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} +jobs: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: serial} + - {version: '1.7', os: macOS-latest, payload: serial} + - {version: '1.7', os: windows-2019, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 + env: + JULIA_NUM_THREADS: 4 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest, payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: sudo apt-get update + - name: Setup MPI + uses: mpi4py/setup-mpi@v1 + with: + mpi: ${{ matrix.mpi }} + - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + build2: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.7', os: ubuntu-latest} + name: Run sample_script.jl + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + - name: commit changed logfile + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt + docs: + name: Documentation + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1.7' + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' + + + From 70744a8297106a455dcc22b4334489040b89a2ea Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:01:52 +0900 Subject: [PATCH 197/269] ci fixed --- .github/workflows/CI.yml | 3 ++- .github/workflows/CI.yml~ | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index bc325747..3f9a4c1d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -51,8 +51,9 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 + - name: Checkout + uses: actions/checkout@v2 - name: Setup MPI - uses: actions/checkout@v3 uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} diff --git a/.github/workflows/CI.yml~ b/.github/workflows/CI.yml~ index e5d6b0b7..bc325747 100644 --- a/.github/workflows/CI.yml~ +++ b/.github/workflows/CI.yml~ @@ -51,8 +51,8 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - run: sudo apt-get update - name: Setup MPI + uses: actions/checkout@v3 uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} From 0c3cc45cc106d419342b8cf19887070b3fe219a0 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:09:02 +0900 Subject: [PATCH 198/269] ci fixed --- .github/workflows/CI.yml | 2 -- 1 file changed, 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3f9a4c1d..f5df01e2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -51,8 +51,6 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - name: Checkout - uses: actions/checkout@v2 - name: Setup MPI uses: mpi4py/setup-mpi@v1 with: From b8b23b636e346e87d0faca8de4e395fec801e955 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:11:35 +0900 Subject: [PATCH 199/269] ci fixed --- .github/workflows/CI.yml~ | 104 -------------------------------------- 1 file changed, 104 deletions(-) delete mode 100644 .github/workflows/CI.yml~ diff --git a/.github/workflows/CI.yml~ b/.github/workflows/CI.yml~ deleted file mode 100644 index bc325747..00000000 --- a/.github/workflows/CI.yml~ +++ /dev/null @@ -1,104 +0,0 @@ -name: CI -on: - push: - branches: - - develop - tags: '*' - exclude: "log_sample_script.txt" - -concurrency: - group: ${{ github.workflow }}-${{ github.ref }} - cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }} -jobs: - test: - name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} - runs-on: ${{ matrix.os }} - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-2019, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 - env: - JULIA_NUM_THREADS: 4 - if: ${{ matrix.payload == 'serial' }} - continue-on-error: ${{ matrix.version == 'nightly' }} - build: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} - mpi: [ 'openmpi' ] - name: mpi test - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - name: Setup MPI - uses: actions/checkout@v3 - uses: mpi4py/setup-mpi@v1 - with: - mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: - runs-on: ubuntu-latest - strategy: - fail-fast: false - matrix: - include: - - {version: '1.7', os: ubuntu-latest} - name: Run sample_script.jl - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - - name: commit changed logfile - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt - docs: - name: Documentation - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: '1.7' - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-docdeploy@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - - run: | - julia --project=docs -e ' - using Documenter: DocMeta, doctest - using NuclearToolkit - DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - doctest(NuclearToolkit)' - - - From 5390f5911d53f4db0e73d846960bb45331656c44 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:37:20 +0900 Subject: [PATCH 200/269] ci fix --- .github/workflows/CI.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index f5df01e2..5761a555 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -51,6 +51,7 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-runtest@v1 - name: Setup MPI uses: mpi4py/setup-mpi@v1 with: From 6d338b749f54af5ace4afd627dbb10d4a1191a6b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:41:12 +0900 Subject: [PATCH 201/269] update dependences --- .github/workflows/CI.yml | 12 ++++----- Manifest.toml | 54 +++++++++++++++++++++++++++------------- 2 files changed, 43 insertions(+), 23 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 5761a555..6570ae4d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -17,9 +17,9 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-2019, payload: serial} + - {version: '1.8', os: ubuntu-latest, payload: serial} + - {version: '1.8', os: macOS-latest, payload: serial} + - {version: '1.8', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 @@ -40,7 +40,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} + - {version: '1.8', os: ubuntu-latest, payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -63,7 +63,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest} + - {version: '1.8', os: ubuntu-latest} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -87,7 +87,7 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1.7' + version: '1.8' - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-docdeploy@v1 env: diff --git a/Manifest.toml b/Manifest.toml index 9ce86234..31c3ffb9 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -1,10 +1,12 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.7.3" +julia_version = "1.8.3" manifest_format = "2.0" +project_hash = "187045d97654d2afa88515d23edf838728d25958" [[deps.ArgTools]] uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" +version = "1.1.1" [[deps.Artifacts]] uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" @@ -31,18 +33,19 @@ version = "1.0.2" [[deps.Compat]] deps = ["Dates", "LinearAlgebra", "UUIDs"] -git-tree-sha1 = "3ca828fe1b75fa84b021a7860bd039eaea84d2f2" +git-tree-sha1 = "00a2cccc7f098ff3b66806862d275ca3db9e6e5a" uuid = "34da2185-b29b-5c13-b0c7-acf172513d20" -version = "4.3.0" +version = "4.5.0" [[deps.CompilerSupportLibraries_jll]] deps = ["Artifacts", "Libdl"] uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" +version = "0.5.2+0" [[deps.DataAPI]] -git-tree-sha1 = "e08915633fcb3ea83bf9d6126292e5bc5c739922" +git-tree-sha1 = "e8119c1a33d267e16108be441a287a6981ba1630" uuid = "9a962f9c-6df0-11e9-0e5d-c546b8b5ee8a" -version = "1.13.0" +version = "1.14.0" [[deps.DataStructures]] deps = ["Compat", "InteractiveUtils", "OrderedCollections"] @@ -60,13 +63,14 @@ uuid = "8ba89e20-285c-5b6f-9357-94700520ee1b" [[deps.DocStringExtensions]] deps = ["LibGit2"] -git-tree-sha1 = "c36550cb29cbe373e95b3f40486b9a4148f89ffd" +git-tree-sha1 = "2fb1e02f2b635d0845df5d7c167fec4dd739b00d" uuid = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae" -version = "0.9.2" +version = "0.9.3" [[deps.Downloads]] deps = ["ArgTools", "FileWatching", "LibCURL", "NetworkOptions"] uuid = "f43a241f-c20a-4ad4-852c-f6b1247861c6" +version = "1.6.0" [[deps.ExprTools]] git-tree-sha1 = "56559bbef6ca5ea0c0818fa5c90320398a6fbf8d" @@ -135,10 +139,12 @@ uuid = "4af54fe1-eca0-43a8-85a7-787d91b784e3" [[deps.LibCURL]] deps = ["LibCURL_jll", "MozillaCACerts_jll"] uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21" +version = "0.6.3" [[deps.LibCURL_jll]] deps = ["Artifacts", "LibSSH2_jll", "Libdl", "MbedTLS_jll", "Zlib_jll", "nghttp2_jll"] uuid = "deac9b47-8bc7-5906-a0fe-35ac56dc84c0" +version = "7.84.0+0" [[deps.LibGit2]] deps = ["Base64", "NetworkOptions", "Printf", "SHA"] @@ -147,6 +153,7 @@ uuid = "76f85450-5226-5b5a-8eaa-529ad045b433" [[deps.LibSSH2_jll]] deps = ["Artifacts", "Libdl", "MbedTLS_jll"] uuid = "29816b5a-b9ab-546f-933c-edad1886dfa8" +version = "1.10.2+0" [[deps.Libdl]] uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" @@ -157,18 +164,18 @@ uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" [[deps.LogExpFunctions]] deps = ["ChainRulesCore", "ChangesOfVariables", "DocStringExtensions", "InverseFunctions", "IrrationalConstants", "LinearAlgebra"] -git-tree-sha1 = "94d9c52ca447e23eac0c0f074effbcd38830deb5" +git-tree-sha1 = "946607f84feb96220f480e0422d3484c49c00239" uuid = "2ab3a3ac-af41-5b50-aa03-7779005ae688" -version = "0.3.18" +version = "0.3.19" [[deps.Logging]] uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" [[deps.MPI]] deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MPIPreferences", "MPItrampoline_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "Requires", "Serialization", "Sockets"] -git-tree-sha1 = "649b1c447a6c737d3bec80d0b72ccb7aba82310d" +git-tree-sha1 = "3bb087eb4322bd73db110722f97624f3f2edb047" uuid = "da04e1cc-30fd-572f-bb4f-1f8673147195" -version = "0.20.4" +version = "0.20.7" [[deps.MPICH_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] @@ -178,9 +185,9 @@ version = "4.0.2+5" [[deps.MPIPreferences]] deps = ["Libdl", "Preferences"] -git-tree-sha1 = "34892fb69751a76bcf8b7add84ec77015208a1ec" +git-tree-sha1 = "71f937129731a29eabe6969db2c90368a4408933" uuid = "3da0fdf6-3ccc-4f1b-acd9-58baa6c99267" -version = "0.1.6" +version = "0.1.7" [[deps.MPItrampoline_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] @@ -195,6 +202,7 @@ uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" [[deps.MbedTLS_jll]] deps = ["Artifacts", "Libdl"] uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1" +version = "2.28.0+0" [[deps.MicrosoftMPI_jll]] deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] @@ -204,23 +212,27 @@ version = "10.1.3+2" [[deps.Missings]] deps = ["DataAPI"] -git-tree-sha1 = "bf210ce90b6c9eed32d25dbcae1ebc565df2687f" +git-tree-sha1 = "f66bdc5de519e8f8ae43bdc598782d35a25b1272" uuid = "e1d29d7a-bbdc-5cf2-9ac0-f12de2c33e28" -version = "1.0.2" +version = "1.1.0" [[deps.MozillaCACerts_jll]] uuid = "14a3606d-f60d-562e-9121-12d972cd8159" +version = "2022.2.1" [[deps.NetworkOptions]] uuid = "ca575930-c2e3-43a9-ace4-1e988b2c1908" +version = "1.2.0" [[deps.OpenBLAS_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] uuid = "4536629a-c528-5b80-bd46-f80d51c5b363" +version = "0.3.20+0" [[deps.OpenLibm_jll]] deps = ["Artifacts", "Libdl"] uuid = "05823500-19ac-5b8b-9628-191a04bc5112" +version = "0.8.1+0" [[deps.OpenMPI_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] @@ -242,6 +254,7 @@ version = "1.4.1" [[deps.Pkg]] deps = ["Artifacts", "Dates", "Downloads", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"] uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f" +version = "1.8.0" [[deps.Preferences]] deps = ["TOML"] @@ -280,6 +293,7 @@ version = "1.3.0" [[deps.SHA]] uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce" +version = "0.7.0" [[deps.Serialization]] uuid = "9e88b42a-f829-5b0c-bbe9-9e923198166b" @@ -289,9 +303,9 @@ uuid = "6462fe0b-24de-5631-8697-dd941f90decc" [[deps.SortingAlgorithms]] deps = ["DataStructures"] -git-tree-sha1 = "b3363d7460f7d098ca0912c69b082f75625d7508" +git-tree-sha1 = "a4ada03f999bd01b3a25dcaa30b2d929fe537e00" uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" -version = "1.0.1" +version = "1.1.0" [[deps.SparseArrays]] deps = ["LinearAlgebra", "Random"] @@ -328,10 +342,12 @@ version = "0.33.21" [[deps.TOML]] deps = ["Dates"] uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" +version = "1.0.0" [[deps.Tar]] deps = ["ArgTools", "SHA"] uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" +version = "1.10.1" [[deps.Test]] deps = ["InteractiveUtils", "Logging", "Random", "Serialization"] @@ -359,15 +375,19 @@ version = "2.0.0" [[deps.Zlib_jll]] deps = ["Libdl"] uuid = "83775a58-1f1d-513f-b197-d71354ab007a" +version = "1.2.12+3" [[deps.libblastrampoline_jll]] deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" +version = "5.1.1+0" [[deps.nghttp2_jll]] deps = ["Artifacts", "Libdl"] uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" +version = "1.48.0+0" [[deps.p7zip_jll]] deps = ["Artifacts", "Libdl"] uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" +version = "17.4.0+0" From 35b259bcc5f010ac19e4d2de3492e0236b537831 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:54:50 +0900 Subject: [PATCH 202/269] fix CI? --- .github/workflows/CI.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 6570ae4d..15968e27 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -53,6 +53,7 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 - name: Setup MPI + run: sudo apt-get update uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} From 7d4fa48f712482d90df5db6b18183f696729a612 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 16:56:00 +0900 Subject: [PATCH 203/269] fix CI? --- .github/workflows/CI.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 15968e27..24cddffe 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -52,8 +52,9 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 + - run: sudo apt-get update + - name: Setup MPI - run: sudo apt-get update uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} From a76425006a16bf8931715e38f0ce92bcddfbbc77 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 17:05:42 +0900 Subject: [PATCH 204/269] ci fixed? --- .github/workflows/CI.yml | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 24cddffe..41d6c6ae 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -40,7 +40,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: ubuntu-latest, payload: mpi} + - {version: '1.8', os: 'ubuntu-20.04', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -51,21 +51,19 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-runtest@v1 - run: sudo apt-get update - - name: Setup MPI uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: - runs-on: ubuntu-latest + runs-on: 'ubuntu-20.04' strategy: fail-fast: false matrix: include: - - {version: '1.8', os: ubuntu-latest} + - {version: '1.8', os: 'ubuntu-20.04'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 From 5430613e406a2263b55f612992a2613275b4d347 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 17:15:27 +0900 Subject: [PATCH 205/269] ci fixed? --- .github/workflows/CI.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 41d6c6ae..ba41e045 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -35,12 +35,12 @@ jobs: if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: - runs-on: ubuntu-latest + runs-on: ubuntu-18.04 strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-20.04', payload: mpi} + - {version: '1.8', os: 'ubuntu-18.04', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -58,12 +58,12 @@ jobs: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: - runs-on: 'ubuntu-20.04' + runs-on: 'ubuntu-18.04' strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-20.04'} + - {version: '1.8', os: 'ubuntu-18.04'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -82,7 +82,7 @@ jobs: commit_message: Update log_sample_script.txt docs: name: Documentation - runs-on: ubuntu-latest + runs-on: ubuntu-18.04 steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 10a8c451a0e6886756fd947deef82b32f0c3a7d2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 08:20:39 +0000 Subject: [PATCH 206/269] Update log_sample_script.txt --- example/log_sample_script.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 8f37535c..1e8ecb6f 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,4 +1,4 @@ -@emax 4 hitCG 29351 dWS < 11.31 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB +@emax 4 hitCG 29351 dWS < 9.52 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 @@ -6,8 +6,8 @@ E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 7.576852e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 3.788426e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 9.157507e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 4.578754e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 @@ -282,6 +282,6 @@ Starting VS-IMSRG flow Operator:Rp2 HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 IMSRG point proton radius 2.091495 charge radius 2.249990 - Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, -1.0, -1.0] + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From b2ec7fc14af508272c52de919e857710c3142a3f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 17:55:07 +0900 Subject: [PATCH 207/269] ci test fix --- test/Manifest.toml | 363 ++++++++++++++++++++++++++++++++++++++++++++- test/Project.toml | 20 ++- 2 files changed, 380 insertions(+), 3 deletions(-) diff --git a/test/Manifest.toml b/test/Manifest.toml index 25f1e8e3..31c3ffb9 100644 --- a/test/Manifest.toml +++ b/test/Manifest.toml @@ -1,32 +1,393 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.7.0" +julia_version = "1.8.3" manifest_format = "2.0" +project_hash = "187045d97654d2afa88515d23edf838728d25958" + +[[deps.ArgTools]] +uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" +version = "1.1.1" + +[[deps.Artifacts]] +uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" [[deps.Base64]] uuid = "2a0f44e3-6c83-55bd-87e4-b1978d98bd5f" +[[deps.ChainRulesCore]] +deps = ["Compat", "LinearAlgebra", "SparseArrays"] +git-tree-sha1 = "e7ff6cadf743c098e08fca25c91103ee4303c9bb" +uuid = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" +version = "1.15.6" + +[[deps.ChangesOfVariables]] +deps = ["ChainRulesCore", "LinearAlgebra", "Test"] +git-tree-sha1 = "38f7a08f19d8810338d4f5085211c7dfa5d5bdd8" +uuid = "9e997f8a-9a97-42d5-a9f1-ce6bfc15e2c0" +version = "0.1.4" + +[[deps.Combinatorics]] +git-tree-sha1 = "08c8b6831dc00bfea825826be0bc8336fc369860" +uuid = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" +version = "1.0.2" + +[[deps.Compat]] +deps = ["Dates", "LinearAlgebra", "UUIDs"] +git-tree-sha1 = "00a2cccc7f098ff3b66806862d275ca3db9e6e5a" +uuid = "34da2185-b29b-5c13-b0c7-acf172513d20" +version = "4.5.0" + +[[deps.CompilerSupportLibraries_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" +version = "0.5.2+0" + +[[deps.DataAPI]] +git-tree-sha1 = "e8119c1a33d267e16108be441a287a6981ba1630" +uuid = "9a962f9c-6df0-11e9-0e5d-c546b8b5ee8a" +version = "1.14.0" + +[[deps.DataStructures]] +deps = ["Compat", "InteractiveUtils", "OrderedCollections"] +git-tree-sha1 = "d1fff3a548102f48987a52a2e0d114fa97d730f0" +uuid = "864edb3b-99cc-5e75-8d2d-829cb0a9cfe8" +version = "0.18.13" + +[[deps.Dates]] +deps = ["Printf"] +uuid = "ade2ca70-3891-5945-98fb-dc099432e06a" + +[[deps.Distributed]] +deps = ["Random", "Serialization", "Sockets"] +uuid = "8ba89e20-285c-5b6f-9357-94700520ee1b" + +[[deps.DocStringExtensions]] +deps = ["LibGit2"] +git-tree-sha1 = "2fb1e02f2b635d0845df5d7c167fec4dd739b00d" +uuid = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae" +version = "0.9.3" + +[[deps.Downloads]] +deps = ["ArgTools", "FileWatching", "LibCURL", "NetworkOptions"] +uuid = "f43a241f-c20a-4ad4-852c-f6b1247861c6" +version = "1.6.0" + +[[deps.ExprTools]] +git-tree-sha1 = "56559bbef6ca5ea0c0818fa5c90320398a6fbf8d" +uuid = "e2ba6199-217a-4e67-a87a-7c52f15ade04" +version = "0.1.8" + +[[deps.FileWatching]] +uuid = "7b1f6079-737a-58dc-b8bc-7a2ca5c1b5ee" + +[[deps.Glob]] +git-tree-sha1 = "4df9f7e06108728ebf00a0a11edee4b29a482bb2" +uuid = "c27321d9-0574-5035-807b-f59d2c89b15c" +version = "1.3.0" + +[[deps.HalfIntegers]] +git-tree-sha1 = "00db638039558e6396b93e2702862d6a884ac50e" +uuid = "f0d1745a-41c9-11e9-1dd9-e5d34d218721" +version = "1.4.3" + +[[deps.IntegerMathUtils]] +git-tree-sha1 = "f366daebdfb079fd1fe4e3d560f99a0c892e15bc" +uuid = "18e54dd8-cb9d-406c-a71d-865a43cbb235" +version = "0.1.0" + [[deps.InteractiveUtils]] deps = ["Markdown"] uuid = "b77e0a4c-d291-57a0-90e8-8db25a27a240" +[[deps.InverseFunctions]] +deps = ["Test"] +git-tree-sha1 = "49510dfcb407e572524ba94aeae2fced1f3feb0f" +uuid = "3587e190-3f89-42d0-90ee-14403ec27112" +version = "0.1.8" + +[[deps.IrrationalConstants]] +git-tree-sha1 = "7fd44fd4ff43fc60815f8e764c0f352b83c49151" +uuid = "92d709cd-6900-40b7-9082-c6be49f344b6" +version = "0.1.1" + +[[deps.JLLWrappers]] +deps = ["Preferences"] +git-tree-sha1 = "abc9885a7ca2052a736a600f7fa66209f96506e1" +uuid = "692b3bcd-3c85-4b1f-b108-f13ce0eb3210" +version = "1.4.1" + +[[deps.LRUCache]] +git-tree-sha1 = "d862633ef6097461037a00a13f709a62ae4bdfdd" +uuid = "8ac3fa9e-de4c-5943-b1dc-09c6b5f20637" +version = "1.4.0" + +[[deps.LaTeXStrings]] +git-tree-sha1 = "f2355693d6778a178ade15952b7ac47a4ff97996" +uuid = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" +version = "1.3.0" + +[[deps.LatinHypercubeSampling]] +deps = ["Random", "StableRNGs", "StatsBase", "Test"] +git-tree-sha1 = "42938ab65e9ed3c3029a8d2c58382ca75bdab243" +uuid = "a5e1c1ea-c99a-51d3-a14d-a9a37257b02d" +version = "1.8.0" + +[[deps.LazyArtifacts]] +deps = ["Artifacts", "Pkg"] +uuid = "4af54fe1-eca0-43a8-85a7-787d91b784e3" + +[[deps.LibCURL]] +deps = ["LibCURL_jll", "MozillaCACerts_jll"] +uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21" +version = "0.6.3" + +[[deps.LibCURL_jll]] +deps = ["Artifacts", "LibSSH2_jll", "Libdl", "MbedTLS_jll", "Zlib_jll", "nghttp2_jll"] +uuid = "deac9b47-8bc7-5906-a0fe-35ac56dc84c0" +version = "7.84.0+0" + +[[deps.LibGit2]] +deps = ["Base64", "NetworkOptions", "Printf", "SHA"] +uuid = "76f85450-5226-5b5a-8eaa-529ad045b433" + +[[deps.LibSSH2_jll]] +deps = ["Artifacts", "Libdl", "MbedTLS_jll"] +uuid = "29816b5a-b9ab-546f-933c-edad1886dfa8" +version = "1.10.2+0" + +[[deps.Libdl]] +uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" + +[[deps.LinearAlgebra]] +deps = ["Libdl", "libblastrampoline_jll"] +uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" + +[[deps.LogExpFunctions]] +deps = ["ChainRulesCore", "ChangesOfVariables", "DocStringExtensions", "InverseFunctions", "IrrationalConstants", "LinearAlgebra"] +git-tree-sha1 = "946607f84feb96220f480e0422d3484c49c00239" +uuid = "2ab3a3ac-af41-5b50-aa03-7779005ae688" +version = "0.3.19" + [[deps.Logging]] uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" +[[deps.MPI]] +deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MPIPreferences", "MPItrampoline_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "Requires", "Serialization", "Sockets"] +git-tree-sha1 = "3bb087eb4322bd73db110722f97624f3f2edb047" +uuid = "da04e1cc-30fd-572f-bb4f-1f8673147195" +version = "0.20.7" + +[[deps.MPICH_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] +git-tree-sha1 = "6d4fa43afab4611d090b11617ecea1a144b21d35" +uuid = "7cb0a576-ebde-5e09-9194-50597f1243b4" +version = "4.0.2+5" + +[[deps.MPIPreferences]] +deps = ["Libdl", "Preferences"] +git-tree-sha1 = "71f937129731a29eabe6969db2c90368a4408933" +uuid = "3da0fdf6-3ccc-4f1b-acd9-58baa6c99267" +version = "0.1.7" + +[[deps.MPItrampoline_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] +git-tree-sha1 = "b3f9e42685b4ad614eca0b44bd863cd41b1c86ea" +uuid = "f1f71cc9-e9ae-5b93-9b94-4fe0e1ad3748" +version = "5.0.2+1" + [[deps.Markdown]] deps = ["Base64"] uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" +[[deps.MbedTLS_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1" +version = "2.28.0+0" + +[[deps.MicrosoftMPI_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "a16aa086d335ed7e0170c5265247db29172af2f9" +uuid = "9237b28f-5490-5468-be7b-bb81f5f5e6cf" +version = "10.1.3+2" + +[[deps.Missings]] +deps = ["DataAPI"] +git-tree-sha1 = "f66bdc5de519e8f8ae43bdc598782d35a25b1272" +uuid = "e1d29d7a-bbdc-5cf2-9ac0-f12de2c33e28" +version = "1.1.0" + +[[deps.MozillaCACerts_jll]] +uuid = "14a3606d-f60d-562e-9121-12d972cd8159" +version = "2022.2.1" + +[[deps.NetworkOptions]] +uuid = "ca575930-c2e3-43a9-ace4-1e988b2c1908" +version = "1.2.0" + +[[deps.OpenBLAS_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] +uuid = "4536629a-c528-5b80-bd46-f80d51c5b363" +version = "0.3.20+0" + +[[deps.OpenLibm_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "05823500-19ac-5b8b-9628-191a04bc5112" +version = "0.8.1+0" + +[[deps.OpenMPI_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] +git-tree-sha1 = "346d6b357a480300ed7854dbc70e746ac52e10fd" +uuid = "fe0851c0-eecd-5654-98d4-656369965a5c" +version = "4.1.3+3" + +[[deps.OpenSpecFun_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "13652491f6856acfd2db29360e1bbcd4565d04f1" +uuid = "efe28fd5-8261-553b-a9e1-b2916fc3738e" +version = "0.5.5+0" + +[[deps.OrderedCollections]] +git-tree-sha1 = "85f8e6578bf1f9ee0d11e7bb1b1456435479d47c" +uuid = "bac558e1-5e72-5ebc-8fee-abe8a469f55d" +version = "1.4.1" + +[[deps.Pkg]] +deps = ["Artifacts", "Dates", "Downloads", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"] +uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f" +version = "1.8.0" + +[[deps.Preferences]] +deps = ["TOML"] +git-tree-sha1 = "47e5f437cc0e7ef2ce8406ce1e7e24d44915f88d" +uuid = "21216c6a-2e73-6563-6e65-726566657250" +version = "1.3.0" + +[[deps.Primes]] +deps = ["IntegerMathUtils"] +git-tree-sha1 = "311a2aa90a64076ea0fac2ad7492e914e6feeb81" +uuid = "27ebfcd6-29c5-5fa9-bf4b-fb8fc14df3ae" +version = "0.5.3" + +[[deps.Printf]] +deps = ["Unicode"] +uuid = "de0858da-6303-5e67-8744-51eddeeeb8d7" + +[[deps.REPL]] +deps = ["InteractiveUtils", "Markdown", "Sockets", "Unicode"] +uuid = "3fa0cd96-eef1-5676-8a61-b3b8758bbffb" + [[deps.Random]] deps = ["SHA", "Serialization"] uuid = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" +[[deps.RationalRoots]] +git-tree-sha1 = "52315cf3098691c1416a356925027af5ab5bf548" +uuid = "308eb6b3-cc68-5ff3-9e97-c3c4da4fa681" +version = "0.2.0" + +[[deps.Requires]] +deps = ["UUIDs"] +git-tree-sha1 = "838a3a4188e2ded87a4f9f184b4b0d78a1e91cb7" +uuid = "ae029012-a4dd-5104-9daa-d747884805df" +version = "1.3.0" + [[deps.SHA]] uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce" +version = "0.7.0" [[deps.Serialization]] uuid = "9e88b42a-f829-5b0c-bbe9-9e923198166b" +[[deps.Sockets]] +uuid = "6462fe0b-24de-5631-8697-dd941f90decc" + +[[deps.SortingAlgorithms]] +deps = ["DataStructures"] +git-tree-sha1 = "a4ada03f999bd01b3a25dcaa30b2d929fe537e00" +uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" +version = "1.1.0" + +[[deps.SparseArrays]] +deps = ["LinearAlgebra", "Random"] +uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" + +[[deps.SpecialFunctions]] +deps = ["ChainRulesCore", "IrrationalConstants", "LogExpFunctions", "OpenLibm_jll", "OpenSpecFun_jll"] +git-tree-sha1 = "d75bda01f8c31ebb72df80a46c88b25d1c79c56d" +uuid = "276daf66-3868-5448-9aa4-cd146d93841b" +version = "2.1.7" + +[[deps.StableRNGs]] +deps = ["Random", "Test"] +git-tree-sha1 = "3be7d49667040add7ee151fefaf1f8c04c8c8276" +uuid = "860ef19b-820b-49d6-a774-d7a799459cd3" +version = "1.0.0" + +[[deps.Statistics]] +deps = ["LinearAlgebra", "SparseArrays"] +uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" + +[[deps.StatsAPI]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "f9af7f195fb13589dd2e2d57fdb401717d2eb1f6" +uuid = "82ae8749-77ed-4fe6-ae5f-f523153014b0" +version = "1.5.0" + +[[deps.StatsBase]] +deps = ["DataAPI", "DataStructures", "LinearAlgebra", "LogExpFunctions", "Missings", "Printf", "Random", "SortingAlgorithms", "SparseArrays", "Statistics", "StatsAPI"] +git-tree-sha1 = "d1bf48bfcc554a3761a133fe3a9bb01488e06916" +uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" +version = "0.33.21" + +[[deps.TOML]] +deps = ["Dates"] +uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" +version = "1.0.0" + +[[deps.Tar]] +deps = ["ArgTools", "SHA"] +uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" +version = "1.10.1" + [[deps.Test]] deps = ["InteractiveUtils", "Logging", "Random", "Serialization"] uuid = "8dfed614-e22c-5e08-85e1-65c5234f0b40" + +[[deps.TimerOutputs]] +deps = ["ExprTools", "Printf"] +git-tree-sha1 = "f2fd3f288dfc6f507b0c3a2eb3bac009251e548b" +uuid = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" +version = "0.5.22" + +[[deps.UUIDs]] +deps = ["Random", "SHA"] +uuid = "cf7118a7-6976-5b1a-9a39-7adc72f591a4" + +[[deps.Unicode]] +uuid = "4ec0a83e-493e-50e2-b9ac-8f72acf5a8f5" + +[[deps.WignerSymbols]] +deps = ["HalfIntegers", "LRUCache", "Primes", "RationalRoots"] +git-tree-sha1 = "960e5f708871c1d9a28a7f1dbcaf4e0ee34ee960" +uuid = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" +version = "2.0.0" + +[[deps.Zlib_jll]] +deps = ["Libdl"] +uuid = "83775a58-1f1d-513f-b197-d71354ab007a" +version = "1.2.12+3" + +[[deps.libblastrampoline_jll]] +deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] +uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" +version = "5.1.1+0" + +[[deps.nghttp2_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850ede-7688-5339-a07c-302acd2aaf8d" +version = "1.48.0+0" + +[[deps.p7zip_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" +version = "17.4.0+0" diff --git a/test/Project.toml b/test/Project.toml index 3b9129cb..ff0185d2 100644 --- a/test/Project.toml +++ b/test/Project.toml @@ -1,5 +1,9 @@ +name = "NuclearToolkit" +uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" +authors = ["SotaYoshida and contributors"] +version = "0.2.5" + [deps] -Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" @@ -12,4 +16,16 @@ SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b" Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" -WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" \ No newline at end of file +WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" + +[compat] +Combinatorics = "1" +Glob = "1" +LaTeXStrings = "1" +LatinHypercubeSampling = "1.8" +MPI = "0.19, 0.20" +SpecialFunctions = "1.8, 2" +StatsBase = "0.33" +TimerOutputs = "0.5" +WignerSymbols = "1.1, 2" +julia = "1.7" From c51a2433818411fadabdb76ef618714990c642f2 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:06:27 +0900 Subject: [PATCH 208/269] ci arrange --- .github/workflows/CI.yml | 4 ++-- Project.toml | 2 +- src/norm.dat | 23 ----------------------- test/Project.toml | 2 +- 4 files changed, 4 insertions(+), 27 deletions(-) delete mode 100644 src/norm.dat diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ba41e045..0b6885c0 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -49,8 +49,8 @@ jobs: with: version: ${{ matrix.version }} arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/cache@v2 + - uses: julia-actions/julia-buildpkg@vlatest - run: sudo apt-get update - name: Setup MPI uses: mpi4py/setup-mpi@v1 diff --git a/Project.toml b/Project.toml index ff0185d2..5775bd30 100644 --- a/Project.toml +++ b/Project.toml @@ -28,4 +28,4 @@ SpecialFunctions = "1.8, 2" StatsBase = "0.33" TimerOutputs = "0.5" WignerSymbols = "1.1, 2" -julia = "1.7" +julia = "1.8" diff --git a/src/norm.dat b/src/norm.dat deleted file mode 100644 index 311ef3be..00000000 --- a/src/norm.dat +++ /dev/null @@ -1,23 +0,0 @@ -# J 1 P 1 T 1NORM2(ve) 8.05526856 8.05526 -# J 1 P-1 T 1NORM2(ve) 3.74158911 3.74158 - J 3 P 1 T 1NORM2(ve) 2.87243315 2.84568! -# J 3 P-1 T 1NORM2(ve) 3.77725860 3.77725 -# J 5 P 1 T 1NORM2(ve) 2.46695453 2.46695 -# J 5 P-1 T 1NORM2(ve) 2.18971638 2.18971 -# J 7 P 1 T 1NORM2(ve) 1.52838722 1.52838 -# J 7 P-1 T 1NORM2(ve) 1.08656234 1.08656 -# J 9 P 1 T 1NORM2(ve) 1.09686297 1.09686 -# J 9 P-1 T 1NORM2(ve) 0.73281598 0.73281 - J 1 P 1 T 3NORM2(ve) 3.92433808 3.63682! -# J 1 P-1 T 3NORM2(ve) 1.72938762 1.72939 -# J 3 P 1 T 3NORM2(ve) 1.13087437 1.13087 -# J 3 P-1 T 3NORM2(ve) 1.73822894 1.73823 -# J 5 P 1 T 3NORM2(ve) 1.01854566 1.01855 - J 5 P-1 T 3NORM2(ve) 0.96365137 0.92946! - J 7 P 1 T 3NORM2(ve) 0.57120405 0.56321! -# J 7 P-1 T 3NORM2(ve) 0.43335354 0.43335 -# J 9 P 1 T 3NORM2(ve) 0.42599615 0.42600 -# J 9 P-1 T 3NORM2(ve) 0.26738644 0.26739 - -#問題1: difference in some channels -#問題2: norm(ve) \ No newline at end of file diff --git a/test/Project.toml b/test/Project.toml index ff0185d2..5775bd30 100644 --- a/test/Project.toml +++ b/test/Project.toml @@ -28,4 +28,4 @@ SpecialFunctions = "1.8, 2" StatsBase = "0.33" TimerOutputs = "0.5" WignerSymbols = "1.1, 2" -julia = "1.7" +julia = "1.8" From 7225a17c32fdfcbb8ad737607cfdb512aec4d115 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:07:32 +0900 Subject: [PATCH 209/269] ci arrange --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 0b6885c0..fe7080d6 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -50,7 +50,7 @@ jobs: version: ${{ matrix.version }} arch: x64 - uses: julia-actions/cache@v2 - - uses: julia-actions/julia-buildpkg@vlatest + - uses: julia-actions/julia-buildpkg@v1 - run: sudo apt-get update - name: Setup MPI uses: mpi4py/setup-mpi@v1 From b32b702b195a1699cea425d0fa56a23eee5747af Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:26:25 +0900 Subject: [PATCH 210/269] CI arrange --- Manifest.toml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/Manifest.toml b/Manifest.toml index 31c3ffb9..7f5f5f00 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -1,8 +1,8 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.8.3" +julia_version = "1.8.5" manifest_format = "2.0" -project_hash = "187045d97654d2afa88515d23edf838728d25958" +project_hash = "2e06d70ed04492db9a8fbdf16aeace0744eb05b9" [[deps.ArgTools]] uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" @@ -40,7 +40,7 @@ version = "4.5.0" [[deps.CompilerSupportLibraries_jll]] deps = ["Artifacts", "Libdl"] uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" -version = "0.5.2+0" +version = "1.0.1+0" [[deps.DataAPI]] git-tree-sha1 = "e8119c1a33d267e16108be441a287a6981ba1630" From b390ca914d75c66bd9099622197e5bb14ff635b6 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:27:23 +0900 Subject: [PATCH 211/269] CI arrange --- .github/workflows/CI.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index fe7080d6..4bf8aadb 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -18,8 +18,8 @@ jobs: matrix: include: - {version: '1.8', os: ubuntu-latest, payload: serial} - - {version: '1.8', os: macOS-latest, payload: serial} - - {version: '1.8', os: windows-2019, payload: serial} + #- {version: '1.8', os: macOS-latest, payload: serial} + #- {version: '1.8', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 From 5e76ade548516d74b2d3288448d9c02d6162bbb7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:28:38 +0900 Subject: [PATCH 212/269] CI arrange --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 4bf8aadb..3493ecb6 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -49,7 +49,7 @@ jobs: with: version: ${{ matrix.version }} arch: x64 - - uses: julia-actions/cache@v2 + - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: sudo apt-get update - name: Setup MPI From 50e8ee81516be95147e002568885bae4da770192 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:29:12 +0900 Subject: [PATCH 213/269] CI arrange --- .github/workflows/CI.yml | 84 ++++++++++++++++++++-------------------- 1 file changed, 42 insertions(+), 42 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3493ecb6..eea2d0e5 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -57,48 +57,48 @@ jobs: with: mpi: ${{ matrix.mpi }} - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - build2: - runs-on: 'ubuntu-18.04' - strategy: - fail-fast: false - matrix: - include: - - {version: '1.8', os: 'ubuntu-18.04'} - name: Run sample_script.jl - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: ${{ matrix.version }} - arch: x64 - - uses: julia-actions/cache@v1 - - uses: julia-actions/julia-buildpkg@v1 - - run: | - git_hash=$(git rev-parse --short "$GITHUB_SHA") - julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - - name: commit changed logfile - uses: stefanzweifel/git-auto-commit-action@v4.2.0 - with: - commit_message: Update log_sample_script.txt - docs: - name: Documentation - runs-on: ubuntu-18.04 - steps: - - uses: actions/checkout@v2 - - uses: julia-actions/setup-julia@v1 - with: - version: '1.8' - - uses: julia-actions/julia-buildpkg@v1 - - uses: julia-actions/julia-docdeploy@v1 - env: - GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - - run: | - julia --project=docs -e ' - using Documenter: DocMeta, doctest - using NuclearToolkit - DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - doctest(NuclearToolkit)' + # build2: + # runs-on: 'ubuntu-18.04' + # strategy: + # fail-fast: false + # matrix: + # include: + # - {version: '1.8', os: 'ubuntu-18.04'} + # name: Run sample_script.jl + # steps: + # - uses: actions/checkout@v2 + # - uses: julia-actions/setup-julia@v1 + # with: + # version: ${{ matrix.version }} + # arch: x64 + # - uses: julia-actions/cache@v1 + # - uses: julia-actions/julia-buildpkg@v1 + # - run: | + # git_hash=$(git rev-parse --short "$GITHUB_SHA") + # julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + # - name: commit changed logfile + # uses: stefanzweifel/git-auto-commit-action@v4.2.0 + # with: + # commit_message: Update log_sample_script.txt + # docs: + # name: Documentation + # runs-on: ubuntu-18.04 + # steps: + # - uses: actions/checkout@v2 + # - uses: julia-actions/setup-julia@v1 + # with: + # version: '1.8' + # - uses: julia-actions/julia-buildpkg@v1 + # - uses: julia-actions/julia-docdeploy@v1 + # env: + # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + # DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + # - run: | + # julia --project=docs -e ' + # using Documenter: DocMeta, doctest + # using NuclearToolkit + # DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + # doctest(NuclearToolkit)' From a3921959002d890b802fa79b6eaf9fd114bdc276 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:35:00 +0900 Subject: [PATCH 214/269] ci arrange --- test/Project.toml | 15 --------------- 1 file changed, 15 deletions(-) diff --git a/test/Project.toml b/test/Project.toml index 5775bd30..ea42ca47 100644 --- a/test/Project.toml +++ b/test/Project.toml @@ -1,7 +1,3 @@ -name = "NuclearToolkit" -uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" -authors = ["SotaYoshida and contributors"] -version = "0.2.5" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" @@ -18,14 +14,3 @@ StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" -[compat] -Combinatorics = "1" -Glob = "1" -LaTeXStrings = "1" -LatinHypercubeSampling = "1.8" -MPI = "0.19, 0.20" -SpecialFunctions = "1.8, 2" -StatsBase = "0.33" -TimerOutputs = "0.5" -WignerSymbols = "1.1, 2" -julia = "1.8" From c9e129272de471958fa51c95324d60ed17c9df9d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:39:30 +0900 Subject: [PATCH 215/269] ci arrange --- test/Manifest.toml | 6 +++--- test/Project.toml | 3 +-- 2 files changed, 4 insertions(+), 5 deletions(-) diff --git a/test/Manifest.toml b/test/Manifest.toml index 31c3ffb9..a0bccd94 100644 --- a/test/Manifest.toml +++ b/test/Manifest.toml @@ -1,8 +1,8 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.8.3" +julia_version = "1.8.5" manifest_format = "2.0" -project_hash = "187045d97654d2afa88515d23edf838728d25958" +project_hash = "b6db5bfdddcc76e394ed6ea8876f39e7b0678fcd" [[deps.ArgTools]] uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" @@ -40,7 +40,7 @@ version = "4.5.0" [[deps.CompilerSupportLibraries_jll]] deps = ["Artifacts", "Libdl"] uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" -version = "0.5.2+0" +version = "1.0.1+0" [[deps.DataAPI]] git-tree-sha1 = "e8119c1a33d267e16108be441a287a6981ba1630" diff --git a/test/Project.toml b/test/Project.toml index ea42ca47..adcf6aaf 100644 --- a/test/Project.toml +++ b/test/Project.toml @@ -1,4 +1,3 @@ - [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" @@ -11,6 +10,6 @@ Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b" Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" +Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" - From d6130eb030c92ee89db8857001ecdc54d204bfaa Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 18:49:29 +0900 Subject: [PATCH 216/269] ci arrange --- .github/workflows/CI.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index eea2d0e5..940505f0 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -56,7 +56,8 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + - run: julia --project="@." ./test/mpirun_test.jl + #- run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl # build2: # runs-on: 'ubuntu-18.04' # strategy: From 540542ae153fc084d639318c9fb875c73309b451 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:00:17 +0900 Subject: [PATCH 217/269] ci arrange --- .github/workflows/CI.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 940505f0..1c6f8c05 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -56,8 +56,7 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: julia --project="@." ./test/mpirun_test.jl - #- run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + - run: mpiexec -n 1 julia --project="@." ./test/mpirun_test.jl # build2: # runs-on: 'ubuntu-18.04' # strategy: From 82343bca7b086a7dd9e0cbaecf19d60a80ef612c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:05:55 +0900 Subject: [PATCH 218/269] ci arrange --- .github/workflows/CI.yml | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 1c6f8c05..d8deae09 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -56,7 +56,17 @@ jobs: uses: mpi4py/setup-mpi@v1 with: mpi: ${{ matrix.mpi }} - - run: mpiexec -n 1 julia --project="@." ./test/mpirun_test.jl + - name: "Run tests" + run: | + export JULIA_PROJECT=@. + export JULIA_MPIEXEC=mpiexecjl + export JULIA_NUM_THREADS=1 + julia --project -e 'ENV["JULIA_MPI_BINARY"]=""; using Pkg; Pkg.add("MPI"); Pkg.build("MPI"; verbose=true); using MPI; MPI.install_mpiexecjl()' + julia --project=@. -e "using InteractiveUtils; versioninfo(verbose=true)" + julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()" + export PATH=$PATH:/home/runner/.julia/bin + mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl + #- run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl # build2: # runs-on: 'ubuntu-18.04' # strategy: From a7a80a6b5b7c54257bc87a90f37353d26c311e6d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:11:34 +0900 Subject: [PATCH 219/269] ci arrange --- .github/workflows/CI.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index d8deae09..966ba1ec 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -52,11 +52,11 @@ jobs: - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - run: sudo apt-get update - - name: Setup MPI - uses: mpi4py/setup-mpi@v1 - with: - mpi: ${{ matrix.mpi }} - - name: "Run tests" + #- name: Setup MPI + # uses: mpi4py/setup-mpi@v1 + # with: + # mpi: ${{ matrix.mpi }} + - name: "Run mpi tests" run: | export JULIA_PROJECT=@. export JULIA_MPIEXEC=mpiexecjl From 66220c3e3defa83074fe55aa17c9694b070b14ff Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:17:38 +0900 Subject: [PATCH 220/269] fixed ci for mpirun --- .github/workflows/CI.yml | 90 ++++++++++++++++++++-------------------- 1 file changed, 45 insertions(+), 45 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 966ba1ec..ff001884 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -18,8 +18,8 @@ jobs: matrix: include: - {version: '1.8', os: ubuntu-latest, payload: serial} - #- {version: '1.8', os: macOS-latest, payload: serial} - #- {version: '1.8', os: windows-2019, payload: serial} + - {version: '1.8', os: macOS-latest, payload: serial} + - {version: '1.8', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 @@ -55,7 +55,7 @@ jobs: #- name: Setup MPI # uses: mpi4py/setup-mpi@v1 # with: - # mpi: ${{ matrix.mpi }} + # mpi: ${{ matrix.mpi }} - name: "Run mpi tests" run: | export JULIA_PROJECT=@. @@ -67,48 +67,48 @@ jobs: export PATH=$PATH:/home/runner/.julia/bin mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl #- run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl - # build2: - # runs-on: 'ubuntu-18.04' - # strategy: - # fail-fast: false - # matrix: - # include: - # - {version: '1.8', os: 'ubuntu-18.04'} - # name: Run sample_script.jl - # steps: - # - uses: actions/checkout@v2 - # - uses: julia-actions/setup-julia@v1 - # with: - # version: ${{ matrix.version }} - # arch: x64 - # - uses: julia-actions/cache@v1 - # - uses: julia-actions/julia-buildpkg@v1 - # - run: | - # git_hash=$(git rev-parse --short "$GITHUB_SHA") - # julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt - # - name: commit changed logfile - # uses: stefanzweifel/git-auto-commit-action@v4.2.0 - # with: - # commit_message: Update log_sample_script.txt - # docs: - # name: Documentation - # runs-on: ubuntu-18.04 - # steps: - # - uses: actions/checkout@v2 - # - uses: julia-actions/setup-julia@v1 - # with: - # version: '1.8' - # - uses: julia-actions/julia-buildpkg@v1 - # - uses: julia-actions/julia-docdeploy@v1 - # env: - # GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} - # DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} - # - run: | - # julia --project=docs -e ' - # using Documenter: DocMeta, doctest - # using NuclearToolkit - # DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) - # doctest(NuclearToolkit)' + build2: + runs-on: 'ubuntu-18.04' + strategy: + fail-fast: false + matrix: + include: + - {version: '1.8', os: 'ubuntu-18.04'} + name: Run sample_script.jl + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - run: | + git_hash=$(git rev-parse --short "$GITHUB_SHA") + julia --project="@." -t 4 ./example/sample_script.jl > ./example/log_sample_script.txt + - name: commit changed logfile + uses: stefanzweifel/git-auto-commit-action@v4.2.0 + with: + commit_message: Update log_sample_script.txt + docs: + name: Documentation + runs-on: ubuntu-18.04 + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: '1.8' + - uses: julia-actions/julia-buildpkg@v1 + - uses: julia-actions/julia-docdeploy@v1 + env: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + DOCUMENTER_KEY: ${{ secrets.DOCUMENTER_KEY }} + - run: | + julia --project=docs -e ' + using Documenter: DocMeta, doctest + using NuclearToolkit + DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) + doctest(NuclearToolkit)' From 549fa4973bd4ac8df99f9538ff402afc8220aba7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:19:23 +0900 Subject: [PATCH 221/269] fixed ci for mpirun --- .github/workflows/CI.yml | 8 +------- 1 file changed, 1 insertion(+), 7 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ff001884..c086bb2b 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -20,7 +20,7 @@ jobs: - {version: '1.8', os: ubuntu-latest, payload: serial} - {version: '1.8', os: macOS-latest, payload: serial} - {version: '1.8', os: windows-2019, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 @@ -51,11 +51,6 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - run: sudo apt-get update - #- name: Setup MPI - # uses: mpi4py/setup-mpi@v1 - # with: - # mpi: ${{ matrix.mpi }} - name: "Run mpi tests" run: | export JULIA_PROJECT=@. @@ -66,7 +61,6 @@ jobs: julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()" export PATH=$PATH:/home/runner/.julia/bin mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl - #- run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl build2: runs-on: 'ubuntu-18.04' strategy: From 611bf72bff96c8e25aed29d97acfc27d4d2b9e17 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:20:37 +0900 Subject: [PATCH 222/269] fixed ci for mpirun --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index c086bb2b..eda801fb 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -18,7 +18,7 @@ jobs: matrix: include: - {version: '1.8', os: ubuntu-latest, payload: serial} - - {version: '1.8', os: macOS-latest, payload: serial} + - {version: '1.8', os: macOS-latest, payload: serial} - {version: '1.8', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: From 3d4383d437561888720bf0f5f268f113521c895c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 10:24:32 +0000 Subject: [PATCH 223/269] Update log_sample_script.txt --- example/log_sample_script.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 1e8ecb6f..5b7a6d0c 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -6,8 +6,8 @@ E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 9.157507e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 4.578754e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 From 22d9a9ab7194e9b93d3d07b011f2c7598a862b81 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 19:40:04 +0900 Subject: [PATCH 224/269] fixed ci for mpirun --- .github/workflows/CI_pullrequest.yml | 28 +++++++++++++++++----------- 1 file changed, 17 insertions(+), 11 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 42d630d3..4f5d8872 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -19,9 +19,9 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: serial} - - {version: '1.7', os: macOS-latest, payload: serial} - - {version: '1.7', os: windows-2019, payload: serial} + - {version: '1.8', os: ubuntu-latest, payload: serial} + - {version: '1.8', os: macOS-latest, payload: serial} + - {version: '1.8', os: windows-2019, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 @@ -42,7 +42,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.7', os: ubuntu-latest, payload: mpi} + - {version: '1.8', os: ubuntu-latest, payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -53,18 +53,24 @@ jobs: arch: x64 - uses: julia-actions/cache@v1 - uses: julia-actions/julia-buildpkg@v1 - - name: Setup MPI - uses: mpi4py/setup-mpi@v1 - with: - mpi: ${{ matrix.mpi }} - - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl + - name: "Run mpi tests" + run: | + export JULIA_PROJECT=@. + export JULIA_MPIEXEC=mpiexecjl + export JULIA_NUM_THREADS=1 + julia --project -e 'ENV["JULIA_MPI_BINARY"]=""; using Pkg; Pkg.add("MPI"); Pkg.build("MPI"; verbose=true); using MPI; MPI.install_mpiexecjl()' + julia --project=@. -e "using InteractiveUtils; versioninfo(verbose=true)" + julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()" + export PATH=$PATH:/home/runner/.julia/bin + mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl + # build2: # runs-on: ubuntu-latest # strategy: # fail-fast: false # matrix: # include: - # - {version: '1.7', os: ubuntu-latest} + # - {version: '1.8', os: ubuntu-latest} # name: Run sample_script.jl # steps: # - uses: actions/checkout@v2 @@ -94,7 +100,7 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1.7' + version: '1.8' - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-docdeploy@v1 env: From 4753304a6580f4d051ce3bd23e7a97ee4fcf96db Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 22:45:48 +0900 Subject: [PATCH 225/269] fixed ci --- .github/workflows/CI.yml | 2 +- .github/workflows/CI_pullrequest.yml | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index eda801fb..e255ba41 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -19,7 +19,7 @@ jobs: include: - {version: '1.8', os: ubuntu-latest, payload: serial} - {version: '1.8', os: macOS-latest, payload: serial} - - {version: '1.8', os: windows-2019, payload: serial} + - {version: '1.8', os: windows-latest, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 4f5d8872..d7e66500 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -21,8 +21,8 @@ jobs: include: - {version: '1.8', os: ubuntu-latest, payload: serial} - {version: '1.8', os: macOS-latest, payload: serial} - - {version: '1.8', os: windows-2019, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} + - {version: '1.8', os: windows-latest, payload: serial} + - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 0c00060dbd3204e825f91040158058fcd1d55e64 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 13 Jan 2023 13:49:49 +0000 Subject: [PATCH 226/269] Update log_sample_script.txt --- example/log_sample_script.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 1e8ecb6f..5b7a6d0c 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -6,8 +6,8 @@ E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 9.157507e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 4.578754e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0 + 1 0.500 -150.64837608 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 From 7377f404164162f069e6aad1dac1b3641d76bd1e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 24 Jan 2023 10:33:13 +0900 Subject: [PATCH 227/269] modified 3NF&new prealloc wignersymbols --- src/IMSRG.jl/commutator.jl | 57 +- src/IMSRG.jl/imsrg_util.jl | 51 +- src/chiEFTint/angmom_algebra.jl | 2013 ++++++++++++++++++--------- src/chiEFTint/calibration.jl | 10 +- src/chiEFTint/dict_LECs.jl | 8 +- src/chiEFTint/main_chiEFTint.jl | 32 +- src/chiEFTint/matter.jl | 169 ++- src/chiEFTint/struct_const_io.jl | 26 +- src/chiEFTint/threebody_JacobiHO.jl | 576 +++----- src/chiEFTint/threebodyforce.jl | 302 ++-- src/chiEFTint/valence.jl | 2 +- src/hartreefock.jl/def_struct.jl | 12 +- src/hartreefock.jl/hf_mbpt.jl | 29 +- src/hartreefock.jl/io_input.jl | 10 +- src/hartreefock.jl/main.jl | 34 +- src/hartreefock.jl/operator.jl | 87 +- 16 files changed, 1889 insertions(+), 1529 deletions(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 23222aee..4401f6a1 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -1,9 +1,9 @@ """ - OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) where{Op <: Operator} + OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) where{Op <: Operator} overwrite `ret` operator by the commutator ``[X,Y]`` """ -function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,dictMono,dict6j,PandyaObj::PandyaObject,to) where{Op <: Operator} +function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,dictMono,dWS,PandyaObj::PandyaObject,to) where{Op <: Operator} Chan2b = Chan2bD.Chan2b if X.hermite && Y.hermite; ret.hermite=false; ret.antihermite=true elseif X.hermite && Y.antihermite; ret.hermite=true;ret.antihermite=false @@ -22,12 +22,12 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 ## two-body pieces @timeit to "comm122" comm122ss!(X,Y,ret,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) - @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) + @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dWS,PandyaObj,to) return nothing end """ - BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator + BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. @@ -36,8 +36,8 @@ returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ -function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator +function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator Nested.hermite = true; Nested.antihermite=false berfac = [-0.5, 1.0/12.0, 0.0, -1.0/720.0, 0.0, 1.0/30240.0, 0.0, 1.0/1209600.0 ] Chan2b = Chan2bD.Chan2b @@ -49,7 +49,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} ## norm check to determine whther to go further or not Ncomm +=1 aOp!(Nested,0.0) ## clear old history - @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) + @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) nx = getNorm(X,p_sps,n_sps,Chan2b) sqrt(getNorm1b(X.onebody,p_sps,n_sps)^2 + getNorm2b(X.twobody,Chan2b)^2) norm1b = getNorm1b(Nested.onebody,p_sps,n_sps) @@ -59,7 +59,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} if nxy *nx > tol Ncomm += 1 aOp!(tmpOp,0.0) - @timeit to "comm." OpCommutator!(Nested,X,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) + @timeit to "comm." OpCommutator!(Nested,X,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) end k=1 @@ -68,7 +68,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(Nested,Z,berfac[k],1.0) end aOp!(tmpOp,0.0) - @timeit to "comm." OpCommutator!(Y,Nested,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) + @timeit to "comm." OpCommutator!(Y,Nested,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Nested,1.0,0.0) Ncomm += 1 k +=1 @@ -82,7 +82,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} end """ - BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) + BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` @@ -90,8 +90,8 @@ Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` - `O0`: ``O(s=0)`` - `Os`: ``O(s+ds)`` """ -function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dict6j,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator +function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator if Omega.hermite && O0.hermite; tOp.hermite=false; tOp.antihermite=true elseif Omega.hermite && O0.antihermite; tOp.hermite=true;tOp.antihermite=false elseif Omega.antihermite && O0.hermite; tOp.hermite=true;tOp.antihermite=false; @@ -110,7 +110,7 @@ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Ch for iter=1:maxit aOp!(tOp,0.0) factor_kth /= iter - @timeit to "comm." OpCommutator!(Omega,Nested,tOp,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) + @timeit to "comm." OpCommutator!(Omega,Nested,tOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) ncomm[1] += 1 aOp1_p_bOp2!(tOp,Nested,1.0,0.0) aOp1_p_bOp2!(Nested,Os,factor_kth,1.0) @@ -306,13 +306,13 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) end """ - comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,PandyaObj::PandyaObject) where Op<:Operator + comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator returns ``[X_2,Y_2]_1 - [Y_2,X_2]_1``, whose elements are given as ``[X_2,Y_2]_{ij} = 1/(2[j_i]) \\sum_{abc}\\sum_{J}[J](n'_an'_bn_c-n_an_bn'_c)(X_{2,ciab}Y_{2,abcj}-Y_{2,ciab}X_{2,abcj})`` """ -function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD,PandyaObj::PandyaObject) where Op<:Operator +function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator Chan2b = Chan2bD.Chan2b mats_nab = PandyaObj.mats_nab mats_nab_bar = PandyaObj.mats_nab_bar @@ -417,7 +417,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: return nothing end -function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD,dict6j,PandyaObj::PandyaObject,to) where Op<:Operator +function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,dWS,PandyaObj::PandyaObject,to) where Op<:Operator hy = ifelse(Y.hermite,1.0,-1.0) hz = ifelse(ret.hermite,1.0,-1.0) MS = HFobj.modelspace; sps = MS.sps @@ -439,8 +439,8 @@ function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2 Ybar_ph = @view XYbars[threadid()][2][1:2*nph_kets,1:nKets_cc] if nKets_cc * nph_kets !=0 Xbar_ph .= 0.0; Ybar_ph .= 0.0 - DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dict6j,key6j,"T") - DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dict6j,key6j,"N") + DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dWS,key6j,"T") + DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dWS,key6j,"N") PhaseMat = PhaseMats[ich]; PhaseMat .= 1.0 tkets = tbc_cc.kets for iket = 1:nKets_cc @@ -456,7 +456,7 @@ function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2 calcZbar!(Xbar_ph,Ybar_ph,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zleft,Zright,hz) end end - @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) + @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dWS,PandyaObj,sps,to) return nothing end @@ -484,7 +484,7 @@ function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlef return nothing end -function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Chan2bD,dict6j,PandyaObj::PandyaObject,sps,to) +function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::chan2bD,dWS,PandyaObj::PandyaObject,sps,to) Chan2b =Chan2bD.Chan2b Chan2b_Pandya = PandyaObj.Chan2b dict_2b_ch = Chan2bD.dict_ch_JPT @@ -493,6 +493,7 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Cha tdict_ichidx = PandyaObj.dict_ich_idx_from_ketcc hermite = ret.hermite ofst1 = 1000 + d6j_lj = dWS.d6j_lj @inbounds @threads for ich in eachindex(numbers_addinv) ch = numbers_addinv[ich][1] tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J @@ -500,7 +501,6 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Cha if nKets == 0; continue;end key6j = PandyaObj.keys6j[threadid()] Z2b = ret.twobody[ch] - tdict = dict6j[J+1] @inbounds for ibra = 1:nKets i,j = tkets[ibra] li = sps[i].l; tzi = sps[i].tz @@ -516,8 +516,7 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Cha Jpmin = max(abs(div(ji-jl,2)),abs(div(jk-jj,2))) Jpmax = min(div(ji+jl,2), div(jk+jj,2)) for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(ji,jj,jk,jl,Jpr;ofst_unit=ofst1) - sixj = tdict[nkey] + sixj = call_d6j(ji,jj,J*2,jk,jl,Jpr*2,d6j_lj) if abs(sixj) < 1.e-8;continue;end key_JPT = @view key6j[1:3] key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr @@ -547,9 +546,9 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::Cha Jpmin = max( abs(div(jj-jl,2)), abs(div(jk-ji,2))) Jpmax = min( div(jj+jl,2), div(jk+ji,2)) for Jpr = Jpmin:Jpmax - nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) - sixj = tdict[nkey] - + #nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) + #sixj = tdict[nkey] + sixj = call_d6j(jj,ji,J*2,jk,jl,Jpr*2,d6j_lj) if abs(sixj) < 1.e-8;continue;end key_JPT = @view key6j[1:3] @@ -615,7 +614,7 @@ function getlocalidx(i,j,tkets_cc;ofst=true) end end -function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD) +function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD) Chan2b = Chan2bD.Chan2b idx_dict = Chan2bD.dict_idx_from_chket MS = HFobj.modelspace; sps = MS.sps @@ -643,7 +642,7 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD push!(ind1_ia,idx_a); push!(ind2_aj,ind2) ### phaseaj = (-1)^(div(sps[a].j+jj,2)+J+1) - if phaseaj != phaseij; println("warn!"); exit();end + @assert phaseaj == phaseij "phasej must be identicall with phaseij" #### just in case... tfac = ifelse(a>j,phaseij,1.0) * ifelse(a==j,sqrt(2.0),1.0) push!(factor_ia, tfac) @@ -744,7 +743,7 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya return nothing end -function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator +function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator Chan2b = Chan2bD.Chan2b m2bs = ret.twobody; x2bs = X.twobody; y2bs = Y.twobody nch = length(Chan2b) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 0133f330..272b228a 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -1,5 +1,5 @@ """ - imsrg_main(binfo::basedat,Chan1b,Chan2bD,HFobj,dictMono,d9j,HOBs,dict6j,valencespace,Operators,to; core_generator_type="atan",valence_generator_type="shell-model-atan",denominatorDelta=0.0) + imsrg_main(binfo::basedat,Chan1b,Chan2bD,HFobj,dictMono,dWS,valencespace,Operators,to; core_generator_type="atan",valence_generator_type="shell-model-atan",denominatorDelta=0.0) # Arguments - `binfo::basedat` struct basedat(nuc::nuclei,sntf::String,hw::Float,emax::Int) @@ -7,9 +7,7 @@ - `Chan2bD::chan2bD` struct for two-body stuffs (e.g., dict to get idx from JPT) - `HFobj::HamiltonianNormalOrdered` struct HNO, which includes info. of HF solution (HF energy, occupation, f,Gamma,...) - `dictMono::Dict` dictionary to get Vmonopole -- `d9j` preallocated dictionaries for wigner 9j symbols, which are needed to calculate Rp2 -- `HOBs::Dict{Int64, Dict{Int64,Float64}}` harmonic oscillator brackets -- `dict6j` preallocated dictionaries for wigner6j symbols (needed in e.g., Pandya transformation) +- `dWS` dictionary of preallocated wigner-symbols - `valencespace` to specify valence space - `Operators::Vector{String}` non-Hamiltonian operators - `to` TimerOutput object to measure runtime&memory allocations @@ -20,7 +18,7 @@ - `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling - `debugmode::Int` 2: sample HF/IMSRG files """ -function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; +function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,dWS,valencespace,Operators,MatOp,to; core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2) dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) @@ -33,11 +31,11 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::Hamilt IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to;debugmode=debugmode) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode) if vsIMSRG - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j,core_generator_type,valence_generator_type,to;valenceflow=true) - effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d9j,HOBs,dictMono,dict6j,Operators,MatOp,to) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true) + effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) set_sps_to_core!(binfo,HFobj) @@ -51,7 +49,7 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::Chan2bD,HFobj::Hamilt end write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,valencespace) else - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d9j,HOBs,dictMono,dict6j,Operators,MatOp,to) + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) end return IMSRGobj end @@ -367,7 +365,7 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) return sorted_ns,ns_addinv,sortedChan2b,dict_ch2ich end -function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::Chan2bD) +function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD) Chan2b = Chan2bD.Chan2b MS = HFobj.modelspace; sps = MS.sps nch = length(Chan2b) @@ -397,7 +395,7 @@ end constructor of utils for Pandya transformation and others numbers_Pandya:[ch,nKet_cc,nhh,nph] for ich (channel index of Chan2b_Pandya) """ -function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::Chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) +function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) Chan2b = Chan2bD.Chan2b numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,dict_ch2ich = make_PandyaKets(binfo.emax,HFobj) MS = HFobj.modelspace; sps = MS.sps @@ -492,7 +490,7 @@ function lookup_twobody(a,d,c,b,ja,jd,jc,jb,Jtar,lookup,O2b,Chan2b,key6j;verbose return tbme end -function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j,key6j,orientation="N") +function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,key6j,orientation="N") Chan2b = Chan2bD.Chan2b MS = HFobj.modelspace; sps = MS.sps J_cc = tbc_cc.J @@ -501,7 +499,7 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j ch_cc,nKets_cc,nhh,nph = numbers_ch nph_kets = nhh + nph hit_ph = 0 - tdict = dict6j[J_cc+1] + d6j_lj = dWS.d6j_lj Dict_chidx_from_ketJ = Chan2bD.dict_ch_idx_from_ket for ibra = 1:nKets_cc #ph_kets bra_cc = tbc_cc.kets[ibra] @@ -539,8 +537,9 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j if !tri_check(ja,jd,2*J_std);continue;end if !tri_check(jb,jc,2*J_std);continue;end if abs(Tz)==2 && J_std %2 ==1 && (b==c || a==d);continue;end - nkey = get_nkey_from_key6j(ja,jb,jc,jd,J_std) - sixj = tdict[nkey] + # nkey = get_nkey_from_key6j(ja,jb,jc,jd,J_std) + # sixj = tdict[nkey] + sixj = call_d6j(ja,jb,J_cc*2,jc,jd,J_std*2,d6j_lj) if abs(sixj) <= 1.e-8;continue;end lookup = Dict_chidx_from_ketJ[1+div(Tz+2,2)][J_std+1] tbme = lookup_twobody(a,d,c,b,ja,jd,jc,jb,J_std,lookup,O2b,Chan2b,key6j) @@ -559,7 +558,7 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dict6j return nothing end -function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dict6j, +function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm @@ -606,7 +605,7 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR ## OmegaCheck if magnusmethod == "huntergather" GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs, - ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) + ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) elseif magnusmethod == "split" NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) elseif magnusmethod == "" || magnusmethod == "NS" @@ -617,10 +616,10 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR # Eta * ds for Euler step (assuming Magnus expansion) aOp!(eta,ds) ## Calc. Omega(s+ds) - BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) + BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) ## IMSRGobj.H updated to H(s+ds) - BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) + BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) #debug_print(debugmode,Hs,nOmega,eta,"s+ds") set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) @@ -745,12 +744,12 @@ function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Opera end """ - GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) + GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) This may not be used now. """ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, - H0,Hs,ncomm,norms,Chan1b::chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dict6j,PandyaObj,maxnormOmega,to) where Op<:Operator + H0,Hs,ncomm,norms,Chan1b::chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) where Op<:Operator MS = HFobj.modelspace; p_sps =MS.p_sps; n_sps=MS.n_sps Chan2b = Chan2bD.Chan2b maxnormOmega = IMSRGobj.maxnormOmega @@ -759,8 +758,8 @@ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, return false end aOp!(gatherer,0.0) - BCH_Product(nOmega,Omega,gatherer,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) - BCH_Transform(gatherer,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) + BCH_Product(nOmega,Omega,gatherer,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Transform(gatherer,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) aOp1_p_bOp2!(gatherer,Omega,1.0,0.0) return true @@ -837,16 +836,16 @@ function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=0.5,maxnormOmega=0.25, end """ - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,to) + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,dWS,Operators,to) consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,MatOp,to) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" println("Operator:$c_op") - eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j,HOBs,dictMono,dict6j,MatOp,to) + eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to) push!(effOperators,eOp) else println("IMSRG flow of Operator=$c_op is not supported now ") diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index a7f989f4..afe08ee8 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -3,10 +3,17 @@ calculate Wigner's 9j symbols, all j should be given as integer (0,1,...) or halfinteger (3/2, 3//2,...) """ -function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) +function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) s= 0.0 xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) - xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) + xmax = min( j1+j9 , j2+j6 , j4+j8) + sig = j1+j2+j3+j4+j5+j6+j7+j8+j9 + if j1 == j4 && j2 == j5 && j3 == j6 && sig % 2 == 1; return 0.0;end + if j7 == j4 && j8 == j5 && j9 == j6 && sig % 2 == 1; return 0.0;end + if j7 == j1 && j8 == j2 && j9 == j3 && sig % 2 == 1; return 0.0;end + if j1 == j2 && j4 == j5 && j7 == j8 && sig % 2 == 1; return 0.0;end + if j1 == j3 && j4 == j6 && j7 == j9 && sig % 2 == 1; return 0.0;end + if j2 == j3 && j5 == j6 && j8 == j9 && sig % 2 == 1; return 0.0;end for x =xmin:xmax t = (-1)^(2*x) * (2*x+1) t *= wigner6j(Float64,j1,j4,j7,j8,j9,x) @@ -17,98 +24,40 @@ function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) return s end -""" - wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) -To calculate Wigner 9j symbols from pre-allocated dictionary `d6j_int`. -""" -function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) +function wigner9j_d6jint(j1::Int64,j2::Int64,j3::Int64, + j4::Int64,j5::Int64,j6::Int64, + j7::Int64,j8::Int64,j9::Int64,d6j_int) + sig = j1+j2+j3+j4+j5+j6+j7+j8+j9 + if j1 == j4 && j2 == j5 && j3 == j6 && sig % 2 == 1; return 0.0;end + if j7 == j4 && j8 == j5 && j9 == j6 && sig % 2 == 1; return 0.0;end + if j7 == j1 && j8 == j2 && j9 == j3 && sig % 2 == 1; return 0.0;end + if j1 == j2 && j4 == j5 && j7 == j8 && sig % 2 == 1; return 0.0;end + if j1 == j3 && j4 == j6 && j7 == j9 && sig % 2 == 1; return 0.0;end + if j2 == j3 && j5 == j6 && j8 == j9 && sig % 2 == 1; return 0.0;end s= 0.0 xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) - for x =xmin:xmax - t = (-1)^(2*x) * (2*x+1) - t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) - t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) - t *= get_dict6jint_for9j(j3,j6,j9,x,j1,j2,d6j_int) + for x =xmin:2:xmax + t = (-1)^(x) * (x+1) + t *= call_d6j(j1,j4,j7,j8,j9,x,d6j_int) + t *= call_d6j(j2,j5,j8,j4,x,j6,d6j_int) + t *= call_d6j(j3,j6,j9,x,j1,j2,d6j_int) s += t end return s end """ - get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) -To get Wigner6j -```math -\\begin{Bmatrix} -j_a & j_b & J \\\\ j_c & j_d & J' -\\end{Bmatrix} -``` -from pre-allocated dictionary `d6j_int`. -Since `d6j_int` is prepared assuming some symmetries to reduce the redundancy, -some rows and columns are to be swapped in this function. -""" -function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int;get_val=true) - oja = ja; ojb = jb; oJ = tJ; ojc=jc;ojd=jd; oJp = tJp - j1 = ja; j2 = jb; J = tJ; j3=jc;j4=jd; Jp = tJp - flip_JJp = (tJ>tJp) - if flip_JJp - Jp = tJ; J = tJp - j1 = ja; j2 = jd; j3 = jc; j4 = jb - end - flip_j1j2 = (j1 > j2) - if flip_j1j2 - ja = j1; jb = j2; jc = j3; jd = j4 - j1 = jb; j2 = ja; j3 = jd; j4 = jc - end - nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) - r = get(d6j_int[J+1],nkey,0.0) - if r ==0.0; r = wigner6j(Float64,oja,ojb,oJ,ojc,ojd,oJp);end - return r -end - - -""" - s_wigner9j(j1,j3,j4,j6,j7,j8,j9) - -to calc. wigner9j for specific cases with j2=j5=1/2 -```math -\\begin{Bmatrix} -j_1 & 1/2 & j_3 \\\\ j_4 & 1/2 & j_6 \\\\ j_7 & j_8 & j_9 -\\end{Bmatrix} -``` -""" -function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) - s= 0.0 - xmin = max(abs(j1-j9),abs(Int(1//2-j6)),abs(j4-j8)) - xmax = min(abs(j1+j9),abs(Int(1//2+j6)),abs(j4+j8)) - @inbounds for x =xmin:xmax - t = (-1.0)^(2*x) * (2.0*x+1.0) - t *= wigner6j(Float64,j1,j4,j7,j8,j9,x) - t *= wigner6j(Float64,1//2,1//2,j8,j4,x,j6) - t *= wigner6j(Float64,j3,j6,j9,x,j1,1//2) - s += t - end - return s -end - -""" - TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;writesnt=true) + TMtrans(chiEFTobj::ChiralEFTobject,dWS,to;writesnt=true) Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ -function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},to;writesnt=true) +function TMtrans(chiEFTobj::ChiralEFTobject,dWS,to;writesnt=true) V12ab = Vrel(chiEFTobj,to) V12ab_2n3n = Vrel(chiEFTobj,to;calc_2n3n=true) params = chiEFTobj.params - dLECs = chiEFTobj.LECs.dLECs; xr = chiEFTobj.xr; wr = chiEFTobj.wr; - xrP = chiEFTobj.xrP; wrP = chiEFTobj.wrP; Rnl = chiEFTobj.Rnl; RNL = chiEFTobj.RNL nTBME = chiEFTobj.nTBME; infos = chiEFTobj.infos; izs_ab = chiEFTobj.izs_ab - dict6j = chiEFTobj.dict6j; d6j_nabla = chiEFTobj.d6j_nabla - X9 = chiEFTobj.X9; U6 = chiEFTobj.U6 - emax = chiEFTobj.params.emax - sp_P5_9j = [ wigner9j(1,1,0,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,0,1//2,1//2,1,1//2,1//2,1); - wigner9j(1,1,2,1//2,1//2,0,1//2,1//2,0) wigner9j(1,1,2,1//2,1//2,1,1//2,1//2,1)] - cg1s = [clebschgordan(Float64,1,0,1,0,0,0),clebschgordan(Float64,1,0,1,0,2,0)] + emax = chiEFTobj.params.emax nofst = 0 nljsnt = Vector{Int64}[] for temax = 0:emax @@ -144,8 +93,6 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64 end tbmes = [ Dict{Vector{Int64},Vector{Vector{Float64}}}() for pnrank=1:3] tkeys = [zeros(Int64,4) for i=1:4] - key6j = zeros(Int64,5) - t5vs=[zeros(Int64,5) for i=1:nthreads()] @inbounds for ich in eachindex(infos) izz,ip,Jtot,ndim=infos[ich] pnrank = Int(div(izz,2))+2 @@ -153,26 +100,18 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64 vv = zeros(Float64,ndim,ndim) vv_2n3n = zeros(Float64,ndim,ndim) @timeit to "vtrans" @inbounds @threads for i = 1:ndim - t5v = t5vs[threadid()] iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] - v12,v12_2n3n = vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,t5v,to) - if chiEFTobj.params.v_chi_order >= 1 - vvs = zeros(Float64,5) - NLOvs(params,dLECs,vvs,xr,wr,xrP,wrP,Rnl,RNL,cg1s,sp_P5_9j,nljsnt,pnrank,ip, - X9,U6,t5v,Jtot,iza,ia,izb,ib,izc,ic,izd,id,to) - for i=1:5; v12 += vvs[i]; end - end + v12,v12_2n3n = vtrans(chiEFTobj,dWS,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,to) vv[i, j] = vv[j, i] = v12 vv_2n3n[i, j] = vv_2n3n[j, i] = v12_2n3n - #println("vv $v12 v12_2n3n $v12_2n3n") end end if writesnt - write_tbme(params,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=nofst) + write_tbme(params,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,dWS,tkeys;ofst=nofst) else - set_tbme(chiEFTobj,tbmes[pnrank],ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,key6j,to;ofst=nofst) + set_tbme(chiEFTobj,tbmes[pnrank],ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,dWS,tkeys,to;ofst=nofst) end end if writesnt @@ -183,9 +122,7 @@ function TMtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64 end end -function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,key6j,to;ofst=0) - dict6j = chiEFTobj.dict6j - d6j_nabla = chiEFTobj.d6j_nabla +function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,dWS,tkeys,to;ofst=0) target_nlj = chiEFTobj.params.target_nlj @inbounds for i = 1:ndim iza,ia,izb,ib = izs[i] @@ -233,7 +170,7 @@ function set_tbme(chiEFTobj::ChiralEFTobject,tbmes,ndim,izs,Jtot,vv,vv_2n3n,nljs owtkey!(tkeys[2],nb,lb,jb,izb) owtkey!(tkeys[3],nc,lc,jc,izc) owtkey!(tkeys[4],nd,ld,jd,izd) - vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dict6j,d6j_nabla,key6j) + vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dWS) owtkey!(tkeys[1],fa,fb,fc,fd) t = get(tbmes,tkeys[1],false) if t == false @@ -263,31 +200,19 @@ function red_nabla_l(n1,l1,n2,l2) return 0.0 end end -""" - red_nabla_j(nlj1, nlj2) -returns ``b \\langle j || \\nabla || j_2\\rangle`` -Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. -""" -function red_nabla_j(nlj1, nlj2) - n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 - ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * - wigner6j(Float64,j1//2, 1, j2//2, l2, 1//2, l1) * red_nabla_l(n1,l1,n2,l2) - return ret -end + """ red_nabla_j(nlj1,nlj2,d6j,key6j) returns ``b \\langle j || \\nabla || j_2\\rangle`` Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. """ -function red_nabla_j(nlj1,nlj2,d6j,key6j) +function red_nabla_j(nlj1,nlj2,d6j_lj) n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 if tri_check(j1//2,j2//2,1)==false;return 0.0;end if tri_check(l1,l2,1)==false;return 0.0;end if tri_check(j1//2,1//2,l1)==false;return 0.0;end - key6j[1] = j1; key6j[2] = j2; key6j[3] = l2; key6j[4] = l1; key6j[5]=0 - t6j = d6j[key6j] ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * - t6j * red_nabla_l(n1,l1,n2,l2) + call_d6j(j2,j1,2,l1*2,l2*2,1,d6j_lj) * red_nabla_l(n1,l1,n2,l2) return ret end @@ -312,11 +237,11 @@ function kinetic_ob(nlj1, nlj2) end """ - kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4,J, dict6j,d6j_nabla,key6j) + kinetic_tb(nljtz1, nljtz2, nljtz3, nljtz4, J, dWS) -calc. kinetic two-body contribution ``\\langle j_1j_2|| -p_1 p_2/\\hbar\\omega ||j_3j_4\\rangle_J`` using preallocated 6j Dict. +calc. kinetic two-body contribution ``\\langle j_1j_2|| -p_1 p_2/\\hbar\\omega ||j_3j_4\\rangle_J`` using preallocated 6j-symbols. """ -function kinetic_tb(nljtz1,nljtz2,nljtz3,nljtz4,J,dict6j,d6j_nabla,key6j) +function kinetic_tb(nljtz1,nljtz2,nljtz3,nljtz4,J,dWS) n1, l1, j1, tz1 = nljtz1; n2, l2, j2, tz2 = nljtz2 n3, l3, j3, tz3 = nljtz3; n4, l4, j4, tz4 = nljtz4 nlj1 = @view nljtz1[1:3] @@ -326,14 +251,18 @@ function kinetic_tb(nljtz1,nljtz2,nljtz3,nljtz4,J,dict6j,d6j_nabla,key6j) norm = 1.0; ret = 1.0 if nljtz1 == nljtz2; norm *= 1.0/sqrt(2.0);end if nljtz3 == nljtz4; norm *= 1.0/sqrt(2.0);end - nkey = get_nkey_from_key6j(j1,j2,j4,j3,1); t = get(dict6j[J+1],nkey,false) - t6j = 0.0; if t!=false;t6j = dict6j[J+1][nkey]; end - nkey = get_nkey_from_key6j(j1,j2,j3,j4,1); t = get(dict6j[J+1],nkey,false) - t6j_2 = 0.0; if t!=false; t6j_2 = dict6j[J+1][nkey];end - - nabla1324 = red_nabla_j(nlj1,nlj3,d6j_nabla,key6j) * red_nabla_j(nlj2,nlj4,d6j_nabla,key6j) + t6j = t6j_2 = 0.0 + d6j_lj = dWS.d6j_lj + if tri_check(j1/2,j3/2,1) && tri_check(j4/2,j3/2,J) && tri_check(j4/2,j2/2,1) + t6j = call_d6j(j1,j2,J*2,j4,j3,2,d6j_lj) + end + if tri_check(j1/2,j4/2,1) && tri_check(j4/2,j3/2,J) && tri_check(j3/2,j2/2,1) + t6j_2 = call_d6j(j1,j2,J*2,j3,j4,2,d6j_lj) + end + nabla1324 = red_nabla_j(nlj1,nlj3,d6j_lj) * red_nabla_j(nlj2,nlj4,d6j_lj) + if tz1==tz2==tz3==tz4 - nabla1423 = red_nabla_j(nlj1, nlj4,d6j_nabla,key6j) * red_nabla_j(nlj2,nlj3,d6j_nabla,key6j) + nabla1423 = red_nabla_j(nlj1, nlj4,d6j_lj) * red_nabla_j(nlj2,nlj3,d6j_lj) ret = (-1)^((j2+j3)//2+J) * t6j * nabla1324 - (-1)^((j3+j4)//2-J) * (-1)^((j2+j4)//2+J) * t6j_2 * nabla1423 elseif ( tz1==-1 && tz2 ==1 && tz3 == -1 && tz4 ==1) || ( tz1==1 && tz2 ==-1 && tz3 == 1 && tz4 ==-1) @@ -359,39 +288,11 @@ function mydoublefactorial(n::Integer) return Float64(z[]) end -""" - CGm0(l1,l2,l) - -CG coefficients for special case (l1,m1=0,l2,m2=0|l,m=0) -""" -function CGm0(l1,l2,l) - if (l1+l2+l) % 2 == 1;return 0.0;end - g = div(l1+l2+l,2) - r = (-1)^(g-l) - r *= sqrt( (2*l+1) * factorial(big(g))/factorial(big(g-l)) - * mydoublefactorial(2*g-2*l1-1) / factorial(big(g-l1)) - * mydoublefactorial(2*g-2*l2-1) / factorial(big(g-l2)) - * mydoublefactorial(2*g-2*l-1) / doublefactorial(2*g+1) ) - return r -end -function Ghob(e1, l1, ea, la, eb, lb,dtri,dcgm0,keycg;to=nothing) - keycg[3] = l1 - cg = 0.0 - if la <= lb - tkey = get_nkey3(la,lb,l1); cg = dcgm0[tkey] - else - tkey = get_nkey3(lb,la,l1); cg = dcgm0[tkey] *( (-1)^(la+lb-l1)) - end +function Ghob(e1, l1, ea, la, eb, lb,dtri,dcgm0;to=nothing) + cg = call_dcgm0(la,lb,l1,dcgm0) r = cg * sqrt( (2.0*la + 1.0) * (2.0*lb + 1.0) ) - keycg[1]=e1-l1; keycg[2]=ea-la; keycg[3]=eb-lb; r *= sqrt( dtri[keycg] ) - keycg[1]=e1+l1+1; keycg[2]=ea+la+1; keycg[3]=eb+lb+1; r *= sqrt( dtri[keycg] ) - return r -end -function Ghob(e1, l1, ea, la, eb, lb;to=nothing) - cg = CGm0(la,lb,l1) - r = cg * sqrt( (2*la + 1) * (2*lb + 1) - * trinomial(e1-l1, ea-la, eb-lb) - * trinomial(e1+l1+1, ea+la+1, eb+lb+1) ) + r *= sqrt(dtri[get_nkey3(e1-l1,ea-la,eb-lb)]) + r *= sqrt(dtri[get_nkey3(e1+l1+1,ea+la+1,eb+lb+1)]) return r end @@ -417,8 +318,7 @@ To calc. generalized harmonic oscillator brackets (HOBs), ``< l2 - nflip += 1 - tkey9j[1] = lc; tkey9j[2] = ld; tkey9j[3] = l2 - tkey9j[4] = la; tkey9j[5] = lb; tkey9j[6] = l1 - end - la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j - if ll > lr - nflip += 1 - tkey9j[1] = lb; tkey9j[2] = la - tkey9j[4] = ld; tkey9j[5] = lc - tkey9j[7] = lr; tkey9j[8] = ll - end - intkey9j_12 = 1000*tkey9j[3] + tkey9j[6] - intkey9j_lr = 1000*tkey9j[7] + tkey9j[8] - intkey9j_abcd = (1000^3)*tkey9j[1] + (1000^2)*tkey9j[2] + (1000^1)*tkey9j[4] + tkey9j[5] - return intkey9j_12,intkey9j_lr,intkey9j_abcd, nflip==1 -end - """ - vtrans(chiEFTobj,HOBs,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) + vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) Function to calculate V in pn-formalism: ```math @@ -505,8 +376,10 @@ Function to calculate V in pn-formalism: \\langle n\\ell S J_\\mathrm{rel} T|V_\\mathrm{NN}|n'\\ell' S' J'_\\mathrm{rel} T\\rangle ``` """ -function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64}},pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,t5v,to) - X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch +function vtrans(chiEFTobj::ChiralEFTobject,dWS,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,V12ab_2n3n,to) + d6j_int = dWS.d6j_int + d9j_lsj = dWS.d9j_lsj + arr_pwch = chiEFTobj.arr_pwch ret = ret_2n3n = 0.0 na,la,jda = nljsnt[ia]; nb,lb,jdb = nljsnt[ib] nc,lc,jdc = nljsnt[ic]; nd,ld,jdd = nljsnt[id] @@ -520,53 +393,46 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} if (izz==2 || izz==-2) && ia==ib && (-1)^(Jtot)==-1; TF=true;end if (izz==2 || izz==-2) && ic==id && (-1)^(Jtot)==-1; TF=true;end if TF; return ret,ret_2n3n;end - U6_j = U6[Jtot+1] for S=0:1 - tX9 = X9[S+1] - U6_s = U6_j[S+1] tarr_pwch = arr_pwch[pnrank][S+1] lmax1=min(Jtot+S,la+lb); lmin1=max(abs(Jtot-S),abs(la-lb)); if lmin1 > lmax1;continue;end lmax2=min(Jtot+S,lc+ld); lmin2=max(abs(Jtot-S),abs(lc-ld)); if lmin2 > lmax2;continue;end @inbounds for Lam=lmin1:lmax1 - Ja = jda-2*la; Jb = jdb-2*lb - t5v[1] = la;t5v[2] = Ja;t5v[3] = lb;t5v[4] = Jb;t5v[5] = Lam - ttX9 = tX9[Jtot+1] - x1= get(ttX9,t5v,0.0) * (-1)^Lam - U6_lam1 = U6_s[Lam+1] - @inbounds for Lamp=lmin2:lmax2 - Jc = jdc-2*lc; Jd = jdd-2*ld - t5v[1] = lc;t5v[2] = Jc;t5v[3] = ld;t5v[4] = Jd;t5v[5] = Lamp - x2=get(ttX9,t5v,0.0) * (-1)^Lamp - U6_lam2 = U6_s[Lamp+1] - @inbounds for Ncm=0:div(Eab,2) + x1 = sqrt((jda+1.0)*(jdb+1.0)) * hat(Lam) *hat(S)# * (-1)^Lam + x1 *= call_d9j_lsj(la*2,lb*2,Lam*2,1,1,S*2,jda,jdb,Jtot*2,d9j_lsj) + for Lamp=lmin2:lmax2 + x2 = sqrt((jdc+1.0)*(jdd+1.0)) * hat(Lamp) *hat(S) #* (-1)^Lamp + x2 *= call_d9j_lsj(lc*2,ld*2,Lamp*2,1,1,S*2,jdc,jdd,Jtot*2,d9j_lsj) + for Ncm=0:div(Eab,2) Lcm_max =min((Eab-2*Ncm),(Ecd-2*Ncm)) if Lcm_max < 0;continue;end - @inbounds for Lcm=0:Lcm_max - U6_Lcm1 = U6_lam1[Lcm+1] - U6_Lcm2 = U6_lam2[Lcm+1] + for Lcm=0:Lcm_max @inbounds for lr1=abs(Lcm-Lam):min(lrmax,Lcm+Lam) nx1=Eab-2*Ncm-(lr1+Lcm); nr1=div(nx1,2); if nr1 < 0 || nx1!=2*nr1;continue;end - y1 = get_HOB(HOBs,nr1,lr1,Ncm,Lcm,na,la,nb,lb,Lam) + y1 = get_dictHOB(nr1,lr1,Ncm,Lcm,na,la,nb,lb,Lam,dWS.dictHOB) if abs(y1) < 1.e-10;continue;end - U6_lr1 = U6_Lcm1[lr1+1] @inbounds for lr2=abs(Lcm-Lamp):Lcm+Lamp if lr1%2 != lr2%2;continue;end if lr2 > lrmax;continue;end nx2=Ecd-2*Ncm-(lr2+Lcm); nr2=div(nx2,2) if nr2 < 0 || (nx2!=2*nr2);continue;end - y2 = get_HOB(HOBs,nr2,lr2,Ncm,Lcm,nc,lc,nd,ld,Lamp) + y2 = get_dictHOB(nr2,lr2,Ncm,Lcm,nc,lc,nd,ld,Lamp,dWS.dictHOB) if abs(y2) < 1.e-10;continue;end + mj1=abs(lr1-S); mj2=abs(lr2-S); mj3=abs(Jtot-Lcm) kjmin=max(mj1,mj2,mj3) kjmax=min(lr1+S,lr2+S,Jtot+Lcm,6) if kjmin > kjmax;continue;end - U6_lr2 = U6_Lcm2[lr2+1] sumv=sumv_2n3n=0.0 @inbounds for Jrel=kjmin:kjmax - zu1=U6_lr1[Jrel-abs(lr1-S)+1] + zu1 = hat(Lam)*hat(Jrel)*(-1.0)^(lr1+S+Jrel+Lcm) + zu1 *= call_d6j_nond(Lcm,lr1,Lam,S,Jtot,Jrel,d6j_int) if abs(zu1) < 1.e-10;continue;end - zu2=U6_lr2[Jrel-abs(lr2-S)+1] + + zu2 = hat(Lamp)*hat(Jrel)*(-1.0)^(lr2+S+Jrel+Lcm) + zu2 *= call_d6j_nond(Lcm,lr2,Lamp,S,Jtot,Jrel,d6j_int) if abs(zu2) < 1.e-10;continue;end + izfac=0 if izz==-2 || izz==2 izfac=1+(-1)^(lr1+S) @@ -600,327 +466,6 @@ function vtrans(chiEFTobj::ChiralEFTobject,HOBs::Dict{Int64, Dict{Int64,Float64} return ret,ret_2n3n end -""" - prepareX9U6(Nrmax;to=nothing) - -return 6j/9j dict: -for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,`lb`,`njb`,`lam`] -""" -function prepareX9U6(Nrmax::Int;to=nothing) - jrange = max(Nrmax+1,2*jmax+2) - X9 = [ [ Dict{Vector{Int64},Float64}() for J=0:jrange ] for S=0:1] - jrmax = jmax - lrmax = jrmax+1 - hit6 = 0; hit9=0 - U6 = [[[[[ zeros(Float64,lr+iss-abs(lr-iss)+1) for lr=0:lrmax ] for lc=0:Nrmax] for lam=0:Nrmax] for iss=0:1] for jj=0:Nrmax+1] - for lc =0:Nrmax - for lr =0:lrmax - for lam=0:Nrmax - if lam < abs(lc-lr) || lam > lc+lr; continue;end - for iss=0:1 - for jj=abs(lam-iss):lam+iss - for jr=abs(lr-iss):lr+iss - if jr > jrmax;continue;end - if jr < abs(lc-jj) || jr > lc+jj;continue;end - sfac = sqrt((2.0*lam+1.0)*(2.0*jr+1.0))*(-1.0)^(lc+lr+iss+jj) - tmp = sfac * wigner6j(Float64,lc,lr,lam,iss,jj,jr) - U6[jj+1][iss+1][lam+1][lc+1][lr+1][jr-abs(lr-iss)+1] = tmp - hit6 += 1 - end - end - end - end - end - end - for la=0:Nrmax - for lb=0:Nrmax - for nja=-1:2:1 - jda = 2*la + nja - if jda < 0;continue;end - for njb=-1:2:1 - jdb = 2*lb + njb - if jdb < 0;continue;end - for lam=abs(la-lb):la+lb - if lam > Nrmax;continue;end - for iss=0:1 - for jj=abs(lam-iss):lam+iss - sfac = sqrt((jda+1.0)*(jdb+1.0)*(2.0*lam+1.0)*(2.0*iss+1.0)) - X9[iss+1][jj+1][[la,nja,lb,njb,lam]] = sfac .* s_wigner9j(la,jda//2, lb,jdb//2, lam,iss,jj) - hit9 += 1 - end - end - end - end - end - end - end - return X9,U6 -end - -""" - PreCalcHOB(chiEFTobj,dict6j,to) - -calculating `dict9j`, dict of 9j for Pandya transformation and harmonic oscillator brackets (`HOBs`). - -In the early version, dict9j is defined as -dict9j = [ [ Dict{Vector{Int64},Float64}() for S=0:1 ] for J=0:Jmax] with key~[la,ja,lb,jb,L] -Dict using array as key is slow, so this was fixed to... -dict9j => nested array J=>S=>L=>ja=>la=>jb=>lb -Note that div(j,2)+1 will be used as idx for ja&jb. - -The same can be said for HOBs -HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) -""" -function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0,mode3n=false,N3max=0) - emax = ifelse(emax_calc!=0,emax_calc,params.emax) - Nnmax = params.Nnmax - Nmax = max(2*N3max,max(2*emax,Nnmax)) - #if emax >= 10; Nmax += 10;end - Jmax = jmax2 = 2*emax + 1 - Lmax = Jmax + 1 - lmax = emax + 1 - e2max = emax * 2 - - ### trinomial - dtri = Dict{Vector{Int64},Float64}() - for l = 0:2*Nmax - for l1 = 0:2*Nmax - for l2 = 0:2*Nmax - key = [l1,l2,l] - dtri[key] = trinomial(l1,l2,l) - end - end - end - ### CG coeff for special case - Nmax2 = Nmax*2 - dcgm0 = Dict{Int64,Float64}() - hitCG = 0 - for l = 0:Nmax2 - for l1 = 0:Nmax2 - for l2 = abs(l-l1):l+l1 - if !tri_check(l1,l2,l);continue;end - if l1 > l2;continue;end - key = zeros(Int64,3) - tkey = get_nkey3(l1,l2,l) - dcgm0[tkey] = CGm0(l1,l2,l) - hitCG +=1 - end - end - end - keycg = [ zeros(Float64,3) for i=1:nthreads()] - dWS = dWS2n(dtri,dcgm0,keycg) - - #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure - num9js = zeros(Int64,nthreads()) - dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] - @threads for J = 0:Jmax - tJ = dict9j[J+1] - tid = threadid() - for S = 0:1 - tS = tJ[S+1] - for ja = 1:2:jmax2 - tja = tS[div(ja,2)+1] - for la = div(ja-1,2):div(ja+1,2) - if !tri_check(2*la,1,ja);continue;end - tla = tja[la+1] - for jb = 1:2:jmax2 - if tri_check(ja,jb,J*2)==false;continue;end - tjb = tla[div(jb,2)+1] - for lb = div(jb-1,2):div(jb+1,2) - if !tri_check(2*lb,1,jb);continue;end - tlb = tjb[lb+1] - for L = abs(la-lb):la+lb - if !tri_check(L,S,J);continue;end - t9j = wigner9j(la,1//2,ja//2,lb,1//2,jb//2,L,S,J) - tlb[L+1] = t9j - num9js[tid] += 1 - end - end - end - end - end - end - end - num9j = sum(num9js) - - ### Calc. HObrackets - Nmax_in = ifelse(mode3n,N3max,e2max) - HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit = def_dict_key_9j(Nmax_in,d6j_int,to) - tkeys = [ zeros(Int64,4) for i=1:nthreads()] - if !mode3n - @threads for i in eachindex(n1keys) - nkey1 = n1keys[i] - tkey = tkeys[threadid()] - tkey9j = arr9j[threadid()] - targetdict = HOBs[nkey1] - for nkey2 in HOBkeys[nkey1] - get_abcdarr_from_intkey!(nkey1,tkey) - N = tkey[1]; n = tkey[2]; Lam = tkey[3]; lam = tkey[4] - get_abcdarr_from_intkey!(nkey2,tkey) - L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] - e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 - tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) - targetdict[nkey2] = tHOB - end - end - end - println(io,"@emax $emax ","hitCG $hitCG dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", - " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", - " HOB ($hit) <",@sprintf("%7.2f",Base.summarysize(HOBs)/1024/1024), " MB") - dWS = nothing; dcgm0 =nothing; dtri=nothing - if mode3n - return nine_j_stuff(dict9j_HOB,arr9j) - else - return dict9j,HOBs - end -end - -function def_dict_key_9j(e2max,d6j_int,to) - HOBs = Dict{Int64, Dict{Int64,Float64}}() - HOBkeys = Dict{Int64,Vector{Int64}}() - n1keys = Int64[] - hit = 0 - dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] - arr9j = [ zeros(Int64,9) for i=1:nthreads()] - for N=0:e2max - for n = 0:e2max-N - Lam_max = e2max-2*N-2*n - for Lam = 0:Lam_max - lam_max = Lam_max-Lam - for lam = 0:lam_max - e2 = 2*N+Lam + 2*n+lam - nkey1 = get_nkey_from_key6j(N,n,Lam,lam,0) - defined = get(HOBs,nkey1,false) - if defined == false - HOBs[nkey1] = Dict{Int64,Float64}() - HOBkeys[nkey1] = Int64[] - push!(n1keys,nkey1) - end - for L = abs(Lam-lam):Lam+lam - for n1=0:div(e2,2) - for n2 = 0:div(e2,2)-n1 - l1max = e2-2*n1-2*n2 - for l1 = 0:l1max - l2 = e2-2*n1-2*n2-l1 - e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 - if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end - if (l1+l2+lam+Lam)%2 > 0;continue;end - if !tri_check(l1,l2,L);continue;end - nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) - push!(HOBkeys[nkey1],nkey2) - hit += 1 - end - end - end - end - end - end - end - end - @threads for L = 0:e2max - targetdict = dict9j_HOB[L+1] - tkey9j = arr9j[threadid()] - for N=0:e2max-L - for n = 0:e2max-N - Lam_max = e2max-2*N-2*n - for Lam = 0:Lam_max - lam_max = Lam_max-Lam - for lam = 0:lam_max - e2 = 2*N+Lam + 2*n+lam - for n1=0:div(e2,2) - for n2 = 0:div(e2,2)-n1 - l1max = e2-2*n1-2*n2 - for l1 = 0:l1max - l2 = e2-2*n1-2*n2-l1 - if l1 > l2;continue;end - if (l1+l2+lam+Lam)%2 > 0;continue;end - if !tri_check(l1,l2,L);continue;end - prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) - end - end - end - end - end - end - end - end - return HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit -end - -function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB) - ee = 2*nl + ll - er = 2*nr + lr - e1 = 2*n1 + l1 - e2 = 2*n2 + l2 - if ee + er != e1 + e2; return nothing;end - if !tri_check(ll, lr, lm);return nothing;end - if !tri_check(l1, l2, lm);return nothing;end - m = min(er, e2) - for ed = 0:m - eb = er - ed - ec = e2 - ed - ea = e1 - er + ed - for ld = ed:-2:0 - for lb = eb:-2:0 - if tri_check(ld,lb,lr)==false;continue;end - for lc = ec:-2:0 - if !tri_check(ld,lc,l2) ;continue;end - for la = ea:-2:0 - if !tri_check(la,lb,l1);continue;end - if !tri_check(la,ll,lc);continue;end - tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 - tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 - tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = lm - intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) - t1 = get(dict9j_HOB,intkey9j_12,false) - if t1 == false; dict9j_HOB[intkey9j_12] = Dict{Int64,Dict{Int64,Float64}}();end - t2 = get(dict9j_HOB[intkey9j_12],intkey9j_lr,false) - if t2 == false; dict9j_HOB[intkey9j_12][intkey9j_lr] = Dict{Int64,Float64}();end - t3 = get(dict9j_HOB[intkey9j_12][intkey9j_lr],intkey9j_abcd,false) - if t3 != false; continue;end - t9j = wigner9j_from_dict6j(la,lb,l1,lc,ld,l2,ll,lr,lm,d6j_int) - if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end - dict9j_HOB[intkey9j_12][intkey9j_lr][intkey9j_abcd] = t9j - end - end - end - end - end - return nothing -end - -""" - get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) - -get HOB value for a given {N,L} from HOBs. -The phase can be calculated via the symmetry property of HOB: -```math -<>_{\\Lambda,d} -= (-1)^{\\Lambda-L} <>_{\\Lambda,1/d} -= (-1)^{\\Lambda-L}(-1)^{\\Lambda-\\ell_2} <>_{\\Lambda,d} -``` -""" -function get_HOB(HOBs::Dict{Int64, Dict{Int64,Float64}},Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) - Kr=2*Nr+Lr; Kc=2*Nc+Lc; Ka=2*Na+La; Kb=2*Nb+Lb - if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam - return 0.0 - end - phase = 1.0 - L1=L2=L3=L4=N1=N2=N3=N4=0 - if Kr <= Kc && Ka <= Kb - N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 - elseif Kr > Kc && Ka <= Kb - N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) - elseif Kr <= Kc && Ka > Kb - N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) - elseif Kr > Kc && Ka > Kb - N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) - end - nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0); tHOB = HOBs[nkey1] - nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) - return tHOB[nkey2] * phase * (-1)^(Lr+Lb) -end - """ prep_wsyms() @@ -1083,7 +628,6 @@ function monopole(monodict,fname) return nothing end - function nlj_from_str(str) lstr = match(r"[a-z]",str).match n,j = split(str,lstr) @@ -1097,153 +641,1326 @@ function nlj_from_str(str) return n,l,j end +function get_nkey2(i,j;ofst=10^3) + return i + j * ofst +end + +function get_nkey3(i,j,k;ofst=10^3) + return i + ofst * j + ofst^2 * k +end + +function get_nkey4(i,j,k,l;ofst=10^3) + return i + ofst * j + ofst^2 * k + ofst^3 * l +end + +function get_nkey6(i,j,k,l,m,n;ofst=10^3) + return i + ofst * j + ofst^2 * k + ofst^3 * l+ ofst^4 * m + ofst^5 * n +end + """ - PreCalc6j(emax) + get_nkey_from_abcdarr(tkey;ofst=1000) -Preallocating Wigner-6j symbols. -The `d6j` have -```math -\\begin{Bmatrix} -j_a & j_b & J \\\\ j_c & j_d & J' -\\end{Bmatrix} -``` -with half-integer ``ja,jb,jc,jd``. -The `dict6j` and `d6j_nabla` -```math -\\begin{Bmatrix} -j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 -\\end{Bmatrix} -``` -are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. +To get integer key from an Int array (with length greater than equal 4) """ -function PreCalc6j(emax::Int,only_halfinteger=false) - Jmax = maximum([6,2*emax+1]) - d6j = [ Dict{Int64,Float64}() for i=0:Jmax] - d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] - @threads for totJ = 0:Jmax - tdict = d6j[totJ+1] - for ja = 1:2:Jmax - for jb = 1:2:Jmax - if tri_check(ja,jb,totJ*2)==false;continue;end - for jd =1:2:Jmax - for Jp = 0:Jmax - if tri_check(jb,jd,Jp*2)==false;continue;end - for jc = 1:2:Jmax - if tri_check(jd,totJ*2,jc)==false;continue;end - if tri_check(ja,Jp*2,jc)==false;continue;end - t6j = wigner6j(Float64,ja//2,jb//2,totJ,jd//2,jc//2,Jp) - nkey = get_nkey_from_key6j(ja,jb,jd,jc,Jp) - tdict[nkey] = t6j +function get_nkey_from_abcdarr(tkey;ofst=1000) + return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 +end + +function call_dcgm0(l1,l2,l,dcgm0) + l1p = l1 + l2p = l2 + l3p = l + fac = 1.0 + lmin = min(l1p,min(l2p,l3p)) + if l1p != lmin + if l2p == lmin + l1p,l2p = l2p,l1p + fac *= (-1)^(l1+l2-l) + elseif l3p == lmin + fac *= hat(l3p) / hat(l1p) * (-1)^l2p + l1p,l3p = l3p,l1p + end + end + if l2p > l3p + fac *= hat(l3p) / hat(l2p) * (-1)^l1p + l2p,l3p = l3p,l2p + end + return fac * dcgm0[get_nkey3(l1p,l2p,l3p)] +end + +function call_d6j_nond(j1,j2,j3,j4,j5,j6,d6j) + tkey = get_key6j_sym(j1*2,j2*2,j3*2,j4*2,j5*2,j6*2,d6j) + return d6j[tkey] +end + +function call_d6j(j1,j2,j3,j4,j5,j6,d6j) + tkey = get_key6j_sym(j1,j2,j3,j4,j5,j6,d6j) + return d6j[tkey] +end + +function get_key6j_sym(j1,j3,j5,j2,j4,j6,mydict;defmode=false) + tj1 = j1; tj3 = j3; tj5 = j5 + tj2 = j2; tj4 = j4; tj6 = j6 + j12r = tj1 + tj2; j34r = tj3 + tj4; j56r = tj5 + tj6 + jsmin = min(j12r,min(j34r,j56r)) + ## to make j12r <= j34r <= j56r + if j12r != jsmin + if j34r == jsmin + tj1,tj3 = tj3,tj1 + tj2,tj4 = tj4,tj2 + else + tj1,tj5 = tj5,tj1 + tj2,tj6 = tj6,tj2 + end + end + if tj3 + tj4 > tj5 + tj6 + tj3,tj5 = tj5,tj3 + tj4,tj6 = tj6,tj4 + end + ### + if (tj1 == tj2 || tj3 == tj4 || tj5 == tj6) + # if ju = jl in any column, we can change orders to satisfy ju<=jl for all the columns with no additional factor + if tj1 > tj2 + tj1,tj2=tj2,tj1 + end + if tj3 > tj4 + tj3,tj4=tj4,tj3 + end + if tj5 > tj6 + tj5,tj6=tj6,tj5 + end + else + tint = ifelse(tj1 tj2 && tj3 > tj4 + tj1,tj2=tj2,tj1 + tj3,tj4=tj4,tj3 + elseif tj1 > tj2 && tj5 > tj6 + tj1,tj2=tj2,tj1 + tj5,tj6=tj6,tj5 + elseif tj3 > tj4 && tj5 > tj6 + tj3,tj4=tj4,tj3 + tj5,tj6=tj6,tj5 + end + elseif tint == 2 + if tj1 > tj2 + tj5,tj6=tj6,tj5 + tj3,tj4=tj4,tj3 + elseif tj3 > tj4 + tj1,tj2=tj2,tj1 + tj5,tj6=tj6,tj5 + elseif tj5 > tj6 + tj1,tj2=tj2,tj1 + tj3,tj4=tj4,tj3 + end + end + end + return get_nkey6(tj1,tj2,tj3,tj4,tj5,tj6) +end + +function call_d9j_int(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) + key1 = get_nkey3(j1,j2,j3) + key2 = get_nkey3(j4,j5,j6) + key3 = get_nkey3(j7,j8,j9) + return d9j[key1][key2][key3] +end + +function call_d9j_int_notdoubled(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) + key1 = get_nkey3(j1*2,j2*2,j3*2) + key2 = get_nkey3(j4*2,j5*2,j6*2) + key3 = get_nkey3(j7*2,j8*2,j9*2) + return d9j[key1][key2][key3] +end + +function get_key9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9) + key1 = key2 = key3 = -1 + # check columns order + if j1%2==j4%2==j7%2==0 + key1 = get_nkey3(j1,j2,j3) + key2 = get_nkey3(j4,j5,j6) + key3 = get_nkey3(j7,j8,j9) + elseif j2%2==j5%2==j8%2==0 + key1 = get_nkey3(j2,j3,j1) + key2 = get_nkey3(j5,j6,j4) + key3 = get_nkey3(j8,j9,j7) + elseif j3%2==j6%2==j9%2==0 + key1 = get_nkey3(j3,j1,j2) + key2 = get_nkey3(j6,j4,j5) + key3 = get_nkey3(j9,j7,j8) + else + @error "This case must not happen in get_keyt9j_lsj\n {$j1 $j2 $j3\n $j4 $j5 $j6\n $j7 $j8 $j9}" + end + # check rows order + tkey1 = key1; tkey2 = key2; tkey3 = key3 + if (j1%2==j2%2==j3%2==0); key1 = tkey1; key2 = tkey2; key3 = tkey3;end + if (j4%2==j5%2==j6%2==0); key1 = tkey2; key2 = tkey3; key3 = tkey1;end + if (j7%2==j8%2==j9%2==0); key1 = tkey3; key2 = tkey1; key3 = tkey2;end + return key1,key2,key3 +end + +function call_d9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) + key1,key2,key3 = get_key9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9) + # try + # d9j[key1][key2][key3] + # catch + # println("key1 $key1 key2 $key2 key3 $key3") + # end + return d9j[key1][key2][key3] +end + +""" +`dWS2n` struct +""" +function prep_dWS2n(params,to) + e2max = 2*params.emax + Nnmax = params.Nnmax + Nmax = max(e2max,Nnmax) + jmax = 2*params.emax + 1 + J12max = 9 ### dummy + lmax = Nmax*2 + dtri = prep_dtri(lmax) + dcgm0 = prep_dcgm0(lmax) + d6j_int = prep_d6j_int(jmax*2) + d6j_lj = prep_d6j_lj(jmax) + d9j_lsj = prep_d9j_lsj(jmax,lmax) + dictHOB = prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) + + println("size of dWS (jmax $jmax e2max $e2max J12max $J12max Nnmax $Nnmax):\n", + show_size_inMB(" dtri",dtri), show_size_inMB(" dcgm0",dcgm0), + show_size_inMB("d6j_int",d6j_int),show_size_inMB(" d6j_lj",d6j_lj),"\n", + show_size_inMB("d9j_lsj",d9j_lsj),show_size_inMB("dictHOB",dictHOB)) + return dWS2n(dtri,dcgm0,d6j_int,d6j_lj,d9j_lsj,dictHOB) +end + +function prep_d9j_lsj(jmax2,Jmax) + #{la 1/2 ja;lb 1/2 jb;L S J} + d9j_lsj = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + for J = 0:2:Jmax + for S = 0:2:2 + for L = abs(J-S):2:J+S + for ja = 1:2:jmax2 + for la = abs(ja-1):2:ja+1 + for jb = abs(ja-J):2:ja+J + for lb = abs(jb-1):2:jb+1 + t9j = wigner9j(la/2,1/2,ja/2,lb/2,1/2,jb/2,L/2,S/2,J/2) + key1,key2,key3= get_key9j_lsj(la,lb,L,1,1,S,ja,jb,J) + tmp = get(d9j_lsj,key1,"") + if tmp ==""; d9j_lsj[key1] =Dict{Int64,Dict{Int64,Float64}}();end + tmp = get(d9j_lsj[key1],key2,"") + if tmp ==""; d9j_lsj[key1][key2] = Dict{Int64,Float64}();end + d9j_lsj[key1][key2][key3] = t9j + end end - end - end + end + end end end - if !only_halfinteger - tdict = d6j_int[totJ+1] - for j1 = 0:jmax - for j2 = j1:jmax - if !tri_check(j1,j2,totJ);continue;end - for Jp = totJ:Jmax - for j3 = 0:jmax - if !tri_check(j2,j3,Jp);continue;end - for j4 = 0:jmax - if !tri_check(j3,j4,totJ);continue;end - if !tri_check(j1,j4,Jp);continue;end - t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) - nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) - tdict[nkey] = t6j + end + return d9j_lsj +end + +function prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) + dictHOB = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + for Lam = 0:e2max + dictHOB[Lam] = Dict{Int64,Dict{Int64,Float64}}() + end + for E = 0:e2max + for e_nl = 0:E + e_NL = E - e_nl + for n = 0:div(e_nl,2) + l = e_nl - 2*n + for N = 0:div(e_NL,2) + L = e_NL - 2*N + for e_nlp = 0:E + e_NLp = E - e_nlp + for np = 0:div(e_nlp,2) + lp = e_nlp - 2*np + for Np = 0:div(e_NLp,2) + Lp = e_NLp - 2*Np + for Lam = max(abs(l-L),abs(lp-Lp)):min(l+L,lp+Lp) + key1, key2 = get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) + tmp = get(dictHOB[Lam],key1,"") + if tmp == ""; dictHOB[Lam][key1] = Dict{Int64,Float64}();end + tHOB = HObracket_d6j(n, l, N, L, np, lp, Np, Lp, Lam, 1.0, dtri, dcgm0, d6j_int, to) + dictHOB[Lam][key1][key2] = tHOB + end end end end - end + end end end - end - d6j_nabla = Dict{Vector{Int64},Float64}() - totJ = 1 - for ja = 1:2:Jmax - for jb = 1:2:Jmax - if tri_check(ja,jb,2)==false;continue;end - for l2 =0:emax - if tri_check(jb//2,l2,1//2)==false;continue;end - for l1 = 0:emax - if tri_check(l2,totJ,l1)==false;continue;end - if tri_check(ja//2,1//2,l1)==false;continue;end - d6j_nabla[[ja,jb,l2,l1,0]] = wigner6j(Float64,ja//2,jb//2,1,l2,l1,1//2) + end + + return dictHOB +end + +function prep_d6j_int(jmax2) + d6j_int = Dict{Int64,Float64}() + for l1 = 0:2:jmax2 + for l2 = 0:2:jmax2 + for J12 = abs(l1-l2):2:l1+l2 + for l3 = 0:2:jmax2 + for J23 = abs(l2-l3):2:l2+l3 + for J = max(abs(l3-J12),abs(l1-J23)):2:min(l3+J12,l1+J23) + tkey = get_key6j_sym(l1,l2,J12,l3,J,J23,d6j_int) + d6j_int[tkey] = wigner6j(Float64,l1/2,l2/2,J12/2,l3/2,J/2,J23/2) + end + end end - end + end end end - return d6j,d6j_nabla,d6j_int + return d6j_int end -function PreCalc6j_3NF(N3max,jmax3) - Jmax = N3max - int_jmax = Jmax - d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] - for totJ = 0:Jmax - tdict = d6j_int[totJ+1] - for j1 = 0:int_jmax - for j2 = j1:int_jmax - if !tri_check(j1,j2,totJ);continue;end - for Jp = totJ:Jmax - for j3 = 0:int_jmax - if !tri_check(j2,j3,Jp);continue;end - for j4 = 0:int_jmax - if !tri_check(j3,j4,totJ);continue;end - if !tri_check(j1,j4,Jp);continue;end - t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) - nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) - tdict[nkey] = t6j +function prep_d6j_lj(jmax2) + d6j_lj = Dict{Int64,Float64}() + for j1 = 1:2:jmax2 + for j2 = 1:2:jmax2 + for J12 = abs(j1-j2):2:j1+j2 + for j3 = 1:2:jmax2 + for J23 = abs(j2-j3):2:j2+j3 + for J = max(abs(j1-J23),abs(j3-J12)):2:min(j1+J23,j3+J12) + tkey = get_key6j_sym(j1,j2,J12,j3,J,J23,d6j_lj) + d6j_lj[tkey] = wigner6j(Float64,j1/2,j2/2,J12/2,j3/2,J/2,J23/2) end end end - end + end end end - # {1/2 1/2 T(S); t t' T'=1} - d6j_dot = Dict{Int64,Dict{Int64,Float64}}() - Tp = 1 - for T = 1:2:3 - d6j_dot[T] = Dict{Int64,Float64}() - tdict = d6j_dot[T] - for t = 0:1 - for tp = 0:1 - t6j = wigner6j(Float64,t,tp,Tp,1//2,1//2,T//2) - tkey = get_nkey2(t,tp) - tdict[tkey] = t6j + # some special case for kinetic_tb + for j2 = 1:2:jmax2 + J12 = 1*2 + J23 = 1 + for j1 = abs(j2-J12):2:j2+J12 + for l1 = abs(j1-1):2:j1+1 + for l2 = abs(j2-1):2:(j2+1) + tkey = get_key6j_sym(j2,j1,J12,l1,l2,J23,d6j_lj) + d6j_lj[tkey] = wigner6j(Float64,j2/2,j1/2,J12/2,l1/2,l2/2,J23/2) + end end end end - return d6j_dot,d6j_int + return d6j_lj end -function get_nkey2(i,j;ofst=10^3) - return i + j * ofst +function prep_dtri(lmax) + dtri = Dict{Int64,Float64}() + for l1 = 0:lmax + for l2 = 0:lmax + for l = 0:lmax + dtri[get_nkey3(l1,l2,l)] = trinomial(l1,l2,l) + end + end + end + return dtri end -function get_nkey3(i,j,k;ofst=10^3) - return i + ofst * j + ofst^2 * k +function prep_dcgm0(lmax) + dcgm0 = Dict{Int64,Float64}() + for l1 = 0:lmax + for l2 = l1:lmax + for l = abs(l1-l2):l1+l2 + if l1 <= l2 <= l + tkey = get_nkey3(l1,l2,l) + tcg = clebschgordan(Float64,l1,0,l2,0,l,0) + dcgm0[tkey] = tcg + end + end + end + end + return dcgm0 end -function get_nkey4(i,j,k,l;ofst=10^3) - return i + ofst * j + ofst^2 * k + ofst^3 * l +function prep_dWS3N(N3max,J12max,j3max,to;debug=false) + jmax_9j = lmax_6j = 2 * N3max + lmax_9j = jmax_9j + lmax = jmax_9j * 2 + println("N3max $N3max J12max $J12max jmax_9j $jmax_9j ") + @timeit to "trinomial&cgm0" begin + dtri = prep_dtri(lmax) + dcgm0 = prep_dcgm0(lmax) + end + # {j1, j2, j12; j3 J j23} + @timeit to "6j" begin + hit6j_int = hit6j_lj = 0 + d6j_lj = Dict{Int64,Float64}() + @timeit to "const:d6j_int" begin + # {l' l X; j j' s} type + d6j_int = Dict{Int64,Float64}() + for lp = 0:2:lmax_6j + for l = 0:2:lmax_6j + for s = 0:2:2 + for j = abs(l-s):l+s + for jp = abs(lp-s):lp+s + for X = abs(l-lp):2:l+lp + tkey = get_key6j_sym(lp,l,X,j,jp,s,d6j_int) + d6j_int[tkey] = wigner6j(Float64,lp//2,l//2,X//2,j//2,jp//2,s//2) + hit6j_int += 1 + end + end + end + end + end + end + # {L' K1 X; K2 L K3}-type (L,L',X can be large and K's are at most 2) + for Lp = 0:2:lmax + for L = 0:2:lmax + for K3 = 0:2:4 + if !tri_check(K3/2,L/2,Lp/2);continue;end + for K1 = 0:2:4 + for K2=0:2:4 + if !tri_check(K1/2,K2/2,K3/2); continue;end + for X = max(abs(Lp-K1),abs(L-K2)):min(Lp+K1,L+K2) + tkey = get_key6j_sym(Lp,K1,X,K2,L,K3,d6j_int) + d6j_int[tkey] = wigner6j(Float64,Lp//2,K1//2,X//2,K2//2,L//2,K3//2) + hit6j_int += 1 + end + end + end + end + end + end + end + @timeit to "const:6j_lj" begin + # {1/2 1/2 s;1/2 S123 s}-type + j1 = j2 = j3 = 1 + for s12 = 0:2:2 + for s45 = 0:2:2 + for S = 1:2:3 + tkey = get_key6j_sym(j1,j2,s12,j3,S,s45,d6j_lj) + d6j_lj[tkey] = wigner6j(Float64,j1//2,j2//2,s12//2,j3//2,S//2,s45//2) + hit6j_lj += 1 + end + end + end + # {j j' JJ; J3' J3 J123}-type includinig {t t' T;1/2 1/2 1/2}-type + for j = 0:2:J12max + for jp = 0:2:J12max + for JJ = abs(j-jp):2:j+jp + for dJ123 = 1:2:j3max + for j3p = abs(jp-dJ123):2:jp+dJ123 + for j3 = abs(j-dJ123):2:j+dJ123 + if !tri_check(j3p/2,j3/2,JJ/2);continue;end + tkey = get_key6j_sym(j,jp,JJ,j3p,j3,dJ123,d6j_lj) + d6j_lj[tkey] = wigner6j(Float64,j//2,jp//2,JJ//2,j3p//2,j3//2,dJ123//2) + hit6j_lj += 1 + end + end + end + end + end + end + end + println("hit $hit6j_int $hit6j_lj sizeof 6j int ",Base.summarysize(d6j_int)/(10^6), + " half ",Base.summarysize(d6j_lj)/(10^6)) + end + + ## prep wigner 9j + d9j_int= Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + d9j_lsj= Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + @timeit to "9j" begin + for j4=0:2:lmax_9j + for j7 = 0:2:lmax_9j + for j1 = abs(j7-j4):j7+j4 + if (j1+j4+j7)%2 == 1;continue;end + @timeit to "const:9j_int" begin + for j2 = 0:2:4 + for j3 = abs(j1-j2):j1+j2 + if (j1+j2+j3)%2==1; continue; end + key1 = get_nkey3(j1,j2,j3) + tmp = get(d9j_int,key1,"") + if tmp == ""; d9j_int[key1] = Dict{Int64,Dict{Int64,Float64}}();end + for j5=0:2:2 + for j6=abs(j4-j5):min(j4+j5,J12max*2) + if (j4+j5+j6)%2 == 1; continue; end + key2 = get_nkey3(j4,j5,j6) + tmp = get(d9j_int[key1],key2,"") + if tmp == ""; d9j_int[key1][key2] = Dict{Int64,Float64}();end + for j8 = abs(j2-j5):j2+j5 + if (j2+j5+j8)%2 == 1;continue;end + for j9 = max(abs(j3-j6),abs(j7-j8)):min(j3+j6,j7+j8,J12max*2) + if (j3+j6+j9) %2 == 1; continue;end + key3 = get_nkey3(j7,j8,j9) + t9j = wigner9j(j1//2,j2//2,j3//2,j4//2,j5//2,j6//2,j7//2,j8//2,j9//2) + d9j_int[key1][key2][key3] = t9j + end + end + end + end + end + end + end + @timeit to "const:9j_lsj" begin + j5 = 1 + for j2 = 0:2 + for j3 = abs(j1-j2):j1+j2 + if (j1+j2+j3)%2==1; continue; end + key1 = get_nkey3(j1,j2,j3) + tmp = get(d9j_lsj,key1,"") + if tmp == ""; d9j_lsj[key1] = Dict{Int64,Dict{Int64,Float64}}();end + for j6=abs(j4-j5):j4+j5 + if (j4+j5+j6)%2 == 1; continue; end + key2 = get_nkey3(j4,j5,j6) + tmp = get(d9j_lsj[key1],key2,"") + if tmp == ""; d9j_lsj[key1][key2] = Dict{Int64,Float64}();end + for j8 = abs(j2-j5):j2+j5 + if (j2+j5+j8)%2 == 1;continue;end + for j9 = max(abs(j3-j6),abs(j7-j8)):min(j3+j6,j7+j8) + if (j3+j6+j9) %2 == 1; continue;end + key3 = get_nkey3(j7,j8,j9) + t9j = wigner9j(j1//2,j2//2,j3//2,j4//2,j5//2,j6//2,j7//2,j8//2,j9//2) + d9j_lsj[key1][key2][key3] = t9j + end + end + end + end + end + end + end + end + end + println(" d9j_int ", Base.summarysize(d9j_int)/(10^6), + " d9j_lsj ", Base.summarysize(d9j_lsj)/(10^6)) + + @timeit to "HOB" dictHOB = const_d9j_HOB_3NF(N3max,J12max,j3max,dtri,dcgm0,to) + end + return dWS3N(dtri,dcgm0,d6j_int,d6j_lj,d9j_int,d9j_lsj,dictHOB) +end + +function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") + dictHOB= Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() + if mode == "3NF" + l12max = J12max+2 + l3max = dJ3max+1 + Lammax = dJ3max + 3 + lmin = max(N3max,min(l12max,l3max)) + lmax = max(l12max,l3max) + @timeit to "indirect 9j" begin + #{j1 j2 j3; j4 j5 j6} + d6j_int = Dict{Int64,Float64}() + jmax = max(l12max,l3max,Lammax) + num6j = 0 + maxj36 = 0 + @timeit to "6j" for j1 = 0:2:jmax + for j3 = 0:2:jmax*2 + for j2 = abs(j1-j3):2:j1+j3 + for j4 = j1:2:jmax*2 + for j6 = abs(j2-j4):2:jmax*2 + if !tri_check(j6/2,j2/2,j4/2); continue; end + for j5 = abs(j1-j6):2:j1+j6 + if !tri_check(j4/2,j5/2,j3/2); continue; end + if !tri_check(j1/2,j5/2,j6/2); continue; end + if !(j1+j4<=j2+j5<=j3+j6);continue;end + maxj36 = max(maxj36,j3+j6) + if j3+j6 > jmax*3; continue;end + tkey = get_key6j_sym(j1,j2,j3,j4,j5,j6,d6j_int) + tmp = get(d6j_int,tkey,"") + if tmp == "" + d6j_int[tkey] = wigner6j(Float64,j1/2,j2/2,j3/2,j4/2,j5/2,j6/2) + num6j += 1 + end + end + end + end + end + end + end + println("num6j $num6j maxj36 $maxj36 lmin $lmin lmax $lmax") + hitHOB = 0 + @timeit to "Store HOB" begin + for Lam = 0:Lammax + dictHOB[Lam] = Dict{Int64,Dict{Int64,Float64}}() + end + for E = 0:N3max + for e_nl = 0:E + e_NL = E - e_nl + for n = 0:div(e_nl,2) + l = e_nl - 2*n + for N = 0:div(e_NL,2) + L = e_NL - 2*N + for e_nlp = 0:E + e_NLp = E - e_nlp + for np = 0:div(e_nlp,2) + lp = e_nlp - 2*np + for Np = 0:div(e_NLp,2) + Lp = e_NLp - 2*Np + for Lam = max(abs(l-L),abs(lp-Lp)):min(l+L,lp+Lp) + key1, key2 = get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) + tmp = get(dictHOB[Lam],key1,"") + if tmp == ""; dictHOB[Lam][key1] = Dict{Int64,Float64}();end + tHOB = HObracket_d6j(n, l, N, L, np, lp, Np, Lp, Lam, 1.0/3.0, dtri, dcgm0, d6j_int, to) + dictHOB[Lam][key1][key2] = tHOB + hitHOB += 1 + end + end + end + end + end + end + end + end + end + + end + + elseif mode == "LabTrans" + + else + @error "mode=$mode is not supported!" + end + + println("HOB # ",hitHOB, " size ",show_size_inMB("HOB",dictHOB)) + return dictHOB +end + +function show_size_inMB(label,mydict) + tval = Base.summarysize(mydict)/(10^6) + if tval < 0.01 + return " $label "*@sprintf("%7.2f",tval*10^3)*" KB" + elseif tval < 10000 + return " $label "*@sprintf("%7.2f",tval)*" MB" + else + return " $label "*@sprintf("%7.2f",tval/10^3)*" GB" + end +end + +# function get_key9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9;debug=false) +# tl1 = l1; tl2 = l2; tl3 = l3 +# tl4 = l4; tl5 = l5; tl6 = l6 +# tl7 = l7; tl8 = l8; tl9 = l9 +# phase = 1 +# sigma = (l1 + l2 + l3 + l4 + l5 + l6 + l7 + l8 + l9)/2 +# if min(l3,l6) > min(l7,l8) || (min(l3,l6)==min(l7,l8) && max(l3,l6) > max(l7,l8) ) +# tl2,tl3,tl4,tl6,tl7,tl8 = tl4,tl7,tl2,tl8,tl3,tl6 +# if debug; println("transposed!");end +# end +# if tl3 > tl6 +# phase *= (-1)^sigma +# tl1, tl4 = tl4, tl1 +# tl2, tl5 = tl5, tl2 +# tl3, tl6 = tl6, tl3 +# if debug; println("1-2 row fliped!");end +# end +# if tl7 > tl8 +# phase *= (-1)^sigma +# tl1, tl2 = tl2, tl1 +# tl4, tl5 = tl5, tl4 +# tl7, tl8 = tl8, tl7 +# if debug; println("1-2 columns fliped!");end +# end +# if (tl3 == tl6 && (tl1+tl2 > tl4+tl5)) || (tl3==tl6 && tl1+tl2==tl4+tl5 && tl1>tl4 ) +# phase *= (-1)^sigma +# tl1, tl4 = tl4, tl1 +# tl2, tl5 = tl5, tl2 +# tl3, tl6 = tl6, tl3 +# end +# if (tl7 == tl8 && tl1 + tl4 > tl2 + tl5) || (tl7==tl8 && tl1+tl4==tl2+tl5 && tl1 > tl2) +# phase *= (-1)^sigma +# tl1, tl2 = tl2, tl1 +# tl4, tl5 = tl5, tl4 +# tl7, tl8 = tl8, tl7 +# end +# key1 = get_nkey3(tl1,tl2,tl3) +# key2 = get_nkey3(tl4,tl5,tl6) +# key3 = get_nkey3(tl7,tl8,tl9) +# return key1, key2, key3, phase +# end + +# function call_d9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9,d9j) +# key1, key2, key3, phase = get_key9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9) +# return phase * d9j[key1][key2][key3] +# end + +# function call_d9j_HOB_nond(l1,l2,l3,l4,l5,l6,l7,l8,l9,d9j) +# key1, key2, key3, phase = get_key9j_HOB(l1*2,l2*2,l3*2,l4*2,l5*2,l6*2,l7*2,l8*2,l9*2) +# try +# d9j[key1][key2][key3] +# catch +# println("{$l1 $l2 $l3\n $l4 $l5 $l6\n $l7 $l8 $l9}") +# println("key1 $key1 key2 $key2 key3 $key3") +# end +# return phase * d9j[key1][key2][key3] + +# end + +function zero_9j_check(j1,j2,j3,j4,j5,j6,j7,j8,j9) + j1 = Int(j1); j2 = Int(j2); j3 = Int(j3) + j4 = Int(j4); j5 = Int(j5); j6 = Int(j6) + j7 = Int(j7); j8 = Int(j8); j9 = Int(j9) + tf = false + sig = j1 + j2 + j3 + j4 + j5 + j6 + j7 + j8 + j9 + if j1 == j4 && j2 == j5 && j3 == j6 && sig % 2 == 1; tf = true;end + if j7 == j4 && j8 == j5 && j9 == j6 && sig % 2 == 1; tf = true;end + if j7 == j1 && j8 == j2 && j9 == j3 && sig % 2 == 1; tf = true;end + if j1 == j2 && j4 == j5 && j7 == j8 && sig % 2 == 1; tf = true;end + if j1 == j3 && j4 == j6 && j7 == j9 && sig % 2 == 1; tf = true;end + if j2 == j3 && j5 == j6 && j8 == j9 && sig % 2 == 1; tf = true;end + if tf ; return nothing;end + + xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) + xmax = min( j1+j9 , j2+j6 , j4+j8) + println("{$j1 $j2 $j3\n $j4 $j5 $j6\n $j7 $j8 $j9} sig $sig Set ", + Set([j1,j2,j3,j4,j5,j6,j7,j8,j9]), " xmin $xmin xmax $xmax") + s = 0.0 + for x =xmin:xmax + t = (-1)^(2*x) * (2*x+1) + w1 = wigner6j(Float64,j1,j4,j7,j8,j9,x) + w2 = wigner6j(Float64,j2,j5,j8,j4,x,j6) + w3 = wigner6j(Float64,j3,j6,j9,x,j1,j2) + s += t * w1 * w2 * w3 + println("x $x w1 $w1 w2 $w2 w3 $w3 s $s") + end end -function get_nkey_from_key6j(tkey;ofst_unit=1000) - nkey = tkey[1] + tkey[2] * ofst_unit + tkey[3] * ofst_unit^2 + tkey[4] * ofst_unit^3 + tkey[5] * ofst_unit^4 - return nkey +function get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) + key1 = get_nkey4(n,l,N,L) + key2 = get_nkey4(np,lp,Np,Lp) + return key1, key2 end -function get_nkey_from_key6j(ji,jj,jk,jl,Jp;ofst_unit=1000) - return ji + jj*ofst_unit + jk * ofst_unit^2+ jl* ofst_unit^3 + Jp * ofst_unit^4 + +function get_dictHOB(n12, l12, n3, l3, n45, l45, n6, l6, lambda, dictHOB) + key1,key2 = get_HOB_nlkey(n12,l12,n3,l3,n45,l45,n6,l6) + # try + # return dictHOB[lambda][key1][key2] + # catch + # println("HOB: Lam $lambda nls $n12 $l12 $n3 $l3, $n45 $l45 $n6 $l6") + # println("key1 $key1 key2 $key2") + # end + return dictHOB[lambda][key1][key2] end """ - get_nkey_from_abcdarr(tkey;ofst=1000) -To get integer key from an Int array (with length greater than equal 4) """ -function get_nkey_from_abcdarr(tkey;ofst=1000) - return tkey[1] + tkey[2] * ofst + tkey[3] * ofst^2 + tkey[4] * ofst^3 +function HObracket_naiv(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, dcgm0, to) + r = 0.0 + ee = 2*nl + ll + er = 2*nr + lr + e1 = 2*n1 + l1 + e2 = 2*n2 + l2 + if ee + er != e1 + e2; return r;end + if !tri_check(ll, lr, Lam);return r;end + if !tri_check(l1, l2, Lam);return r;end + phase = (-1.0)^(n1 + n2 + nr + nl) + t = sqrt( ( d^(e1 - er)) / ((1.0 + d)^(e1 + e2))) + m = min(er, e2) + for ed = 0:m + eb = er - ed + ec = e2 - ed + ea = e1 - er + ed + for ld = ed:-2:0 + for lb = eb:-2:0 + if tri_check(ld,lb,lr)==false;continue;end + for lc = ec:-2:0 + if !tri_check(ld,lc,l2) ;continue;end + for la = ea:-2:0 + if !tri_check(la,lb,l1);continue;end + if !tri_check(la,ll,lc);continue;end + #t9j = call_d9j_HOB_nond(la,lb,l1,lc,ld,l2,ll,lr,Lam,d9j) + t9j = wigner9j(la,lb,l1,lc,ld,l2,ll,lr,Lam) + tmp = ((-d)^ed) * t + tmp *= t9j + tmp *= Ghob(e1, l1, ea, la, eb, lb, dtri, dcgm0) + tmp *= Ghob(e2, l2, ec, lc, ed, ld, dtri, dcgm0) + tmp *= Ghob(ee, ll, ea, la, ec, lc, dtri, dcgm0) + tmp *= Ghob(er, lr, eb, lb, ed, ld, dtri, dcgm0) + r += tmp + end + end + end + end + end + return r * phase end + + + +# """ +# red_nabla_j(nlj1, nlj2) +# returns ``b \\langle j || \\nabla || j_2\\rangle`` +# Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. +# """ +# function red_nabla_j(nlj1, nlj2) +# n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 +# ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * +# wigner6j(Float64,j1//2, 1, j2//2, l2, 1//2, l1) * red_nabla_l(n1,l1,n2,l2) +# return ret +# end + +# function red_nabla_j(nlj1,nlj2,d6j,key6j) +# n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 +# if tri_check(j1//2,j2//2,1)==false;return 0.0;end +# if tri_check(l1,l2,1)==false;return 0.0;end +# if tri_check(j1//2,1//2,l1)==false;return 0.0;end +# key6j[1] = j1; key6j[2] = j2; key6j[3] = l2; key6j[4] = l1; key6j[5]=0 +# t6j = d6j[key6j] +# ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * +# t6j * red_nabla_l(n1,l1,n2,l2) +# return ret +# end + +# """ +# to be removed +# """ +# function Ghob(e1, l1, ea, la, eb, lb,dtri,dcgm0,keycg;to=nothing) +# keycg[3] = l1 +# cg = 0.0 +# if la <= lb +# tkey = get_nkey3(la,lb,l1); cg = dcgm0[tkey] +# else +# tkey = get_nkey3(lb,la,l1); cg = dcgm0[tkey] *( (-1)^(la+lb-l1)) +# end +# r = cg * sqrt( (2.0*la + 1.0) * (2.0*lb + 1.0) ) +# keycg[1]=e1-l1; keycg[2]=ea-la; keycg[3]=eb-lb; r *= sqrt( dtri[keycg] ) +# keycg[1]=e1+l1+1; keycg[2]=ea+la+1; keycg[3]=eb+lb+1; r *= sqrt( dtri[keycg] ) +# return r +# end + + +# """ +# remnant for two-body part +# """ +# function HObracket(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64,dWs,tkey9j,dict9j_HOB,to) +# targetdict = dict9j_HOB[Lam+1] +# r = 0.0 +# ee = 2*nl + ll +# er = 2*nr + lr +# e1 = 2*n1 + l1 +# e2 = 2*n2 + l2 +# if ee + er != e1 + e2; return r;end +# if !tri_check(ll, lr, Lam);return r;end +# if !tri_check(l1, l2, Lam);return r;end +# keycg = dWs.keycg[threadid()] +# dcgm0 = dWs.dcgm0 +# dtri = dWs.dtri +# phase = (-1.0)^(n1 + n2 + nr + nl) +# t = sqrt( ( d^(e1 - er)) / ((1.0 + d)^(e1 + e2))) +# m = min(er, e2) +# for ed = 0:m +# eb = er - ed +# ec = e2 - ed +# ea = e1 - er + ed +# for ld = ed:-2:0 +# for lb = eb:-2:0 +# if tri_check(ld,lb,lr)==false;continue;end +# for lc = ec:-2:0 +# if !tri_check(ld,lc,l2) ;continue;end +# for la = ea:-2:0 +# if !tri_check(la,lb,l1);continue;end +# if !tri_check(la,ll,lc);continue;end +# tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 +# tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 +# tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = Lam +# intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) +# t9j = targetdict[intkey9j_12][intkey9j_lr][intkey9j_abcd] +# if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+Lam);end +# tmp = ((-d)^ed) * t +# tmp *= t9j +# tmp *= Ghob(e1, l1, ea, la, eb, lb, dtri, dcgm0, keycg) +# tmp *= Ghob(e2, l2, ec, lc, ed, ld, dtri, dcgm0, keycg) +# tmp *= Ghob(ee, ll, ea, la, ec, lc, dtri, dcgm0, keycg) +# tmp *= Ghob(er, lr, eb, lb, ed, ld, dtri, dcgm0, keycg) +# r += tmp +# end +# end +# end +# end +# end +# return r * phase +# end + +# function flip_needed(tkey9j) +# la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j +# nflip = 0 +# if l1 > l2 +# nflip += 1 +# tkey9j[1] = lc; tkey9j[2] = ld; tkey9j[3] = l2 +# tkey9j[4] = la; tkey9j[5] = lb; tkey9j[6] = l1 +# end +# la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j +# if ll > lr +# nflip += 1 +# tkey9j[1] = lb; tkey9j[2] = la +# tkey9j[4] = ld; tkey9j[5] = lc +# tkey9j[7] = lr; tkey9j[8] = ll +# end +# intkey9j_12 = 1000*tkey9j[3] + tkey9j[6] +# intkey9j_lr = 1000*tkey9j[7] + tkey9j[8] +# intkey9j_abcd = (1000^3)*tkey9j[1] + (1000^2)*tkey9j[2] + (1000^1)*tkey9j[4] + tkey9j[5] +# return intkey9j_12,intkey9j_lr,intkey9j_abcd, nflip==1 +# end + +# """ +# prepareX9U6(Nrmax;to=nothing) + +# return 6j/9j dict: +# for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,`lb`,`njb`,`lam`] +# """ +# function prepareX9U6(Nrmax::Int;to=nothing) +# jrange = max(Nrmax+1,2*jmax+2) +# X9 = [ [ Dict{Vector{Int64},Float64}() for J=0:jrange ] for S=0:1] +# jrmax = jmax +# lrmax = jrmax+1 +# hit6 = 0; hit9=0 +# U6 = [[[[[ zeros(Float64,lr+iss-abs(lr-iss)+1) for lr=0:lrmax ] for lc=0:Nrmax] for lam=0:Nrmax] for iss=0:1] for jj=0:Nrmax+1] +# for lc =0:Nrmax +# for lr =0:lrmax +# for lam=0:Nrmax +# if lam < abs(lc-lr) || lam > lc+lr; continue;end +# for iss=0:1 +# for jj=abs(lam-iss):lam+iss +# for jr=abs(lr-iss):lr+iss +# if jr > jrmax;continue;end +# if jr < abs(lc-jj) || jr > lc+jj;continue;end +# sfac = sqrt((2.0*lam+1.0)*(2.0*jr+1.0))*(-1.0)^(lc+lr+iss+jj) +# tmp = sfac * wigner6j(Float64,lc,lr,lam,iss,jj,jr) +# U6[jj+1][iss+1][lam+1][lc+1][lr+1][jr-abs(lr-iss)+1] = tmp +# hit6 += 1 +# end +# end +# end +# end +# end +# end +# for la=0:Nrmax +# for lb=0:Nrmax +# for nja=-1:2:1 +# jda = 2*la + nja +# if jda < 0;continue;end +# for njb=-1:2:1 +# jdb = 2*lb + njb +# if jdb < 0;continue;end +# for lam=abs(la-lb):la+lb +# if lam > Nrmax;continue;end +# for iss=0:1 +# for jj=abs(lam-iss):lam+iss +# sfac = sqrt((jda+1.0)*(jdb+1.0)*(2.0*lam+1.0)*(2.0*iss+1.0)) +# X9[iss+1][jj+1][[la,nja,lb,njb,lam]] = sfac .* s_wigner9j(la,jda//2, lb,jdb//2, lam,iss,jj) +# hit9 += 1 +# end +# end +# end +# end +# end +# end +# end +# return X9,U6 +# end + +# """ +# PreCalcHOB(chiEFTobj,dict6j,to) + +# calculating `dict9j`, dict of 9j for Pandya transformation and harmonic oscillator brackets (`HOBs`). + +# In the early version, dict9j is defined as +# dict9j = [ [ Dict{Vector{Int64},Float64}() for S=0:1 ] for J=0:Jmax] with key~[la,ja,lb,jb,L] +# Dict using array as key is slow, so this was fixed to... +# dict9j => nested array J=>S=>L=>ja=>la=>jb=>lb +# Note that div(j,2)+1 will be used as idx for ja&jb. + +# The same can be said for HOBs +# HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) +# """ +# function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) +# emax = ifelse(emax_calc!=0,emax_calc,params.emax) +# Nnmax = params.Nnmax +# Nmax = max(2*emax,Nnmax) +# #if emax >= 10; Nmax += 10;end +# Jmax = jmax2 = 2*emax + 1 +# Lmax = Jmax + 1 +# lmax = emax + 1 +# e2max = emax * 2 + +# ### trinomial +# dtri = Dict{Vector{Int64},Float64}() +# for l = 0:2*Nmax +# for l1 = 0:2*Nmax +# for l2 = 0:2*Nmax +# key = [l1,l2,l] +# dtri[key] = trinomial(l1,l2,l) +# end +# end +# end +# ### CG coeff for special case +# Nmax2 = Nmax*2 +# dcgm0 = Dict{Int64,Float64}() +# hitCG = 0 +# for l = 0:Nmax2 +# for l1 = 0:Nmax2 +# for l2 = abs(l-l1):l+l1 +# if !tri_check(l1,l2,l);continue;end +# if l1 > l2;continue;end +# tkey = get_nkey3(l1,l2,l) +# dcgm0[tkey] = CGm0(l1,l2,l) +# hitCG +=1 +# end +# end +# end +# keycg = [ zeros(Float64,3) for i=1:nthreads()] +# dWS = dWS2n(dtri,dcgm0,keycg) + +# #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure +# num9js = zeros(Int64,nthreads()) +# dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] +# @threads for J = 0:Jmax +# tJ = dict9j[J+1] +# tid = threadid() +# for S = 0:1 +# tS = tJ[S+1] +# for ja = 1:2:jmax2 +# tja = tS[div(ja,2)+1] +# for la = div(ja-1,2):div(ja+1,2) +# if !tri_check(2*la,1,ja);continue;end +# tla = tja[la+1] +# for jb = 1:2:jmax2 +# if tri_check(ja,jb,J*2)==false;continue;end +# tjb = tla[div(jb,2)+1] +# for lb = div(jb-1,2):div(jb+1,2) +# if !tri_check(2*lb,1,jb);continue;end +# tlb = tjb[lb+1] +# for L = abs(la-lb):la+lb +# if !tri_check(L,S,J);continue;end +# t9j = wigner9j(la,1//2,ja//2,lb,1//2,jb//2,L,S,J) +# tlb[L+1] = t9j +# num9js[tid] += 1 +# end +# end +# end +# end +# end +# end +# end +# num9j = sum(num9js) + +# ### Calc. HObrackets +# Nmax_in = e2max +# HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit = def_dict_key_9j(Nmax_in,d6j_int,to) +# tkeys = [ zeros(Int64,4) for i=1:nthreads()] +# @threads for i in eachindex(n1keys) +# nkey1 = n1keys[i] +# tkey = tkeys[threadid()] +# tkey9j = arr9j[threadid()] +# targetdict = HOBs[nkey1] +# for nkey2 in HOBkeys[nkey1] +# get_abcdarr_from_intkey!(nkey1,tkey) +# N = tkey[1]; n = tkey[2]; Lam = tkey[3]; lam = tkey[4] +# get_abcdarr_from_intkey!(nkey2,tkey) +# L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] +# e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 +# tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) +# targetdict[nkey2] = tHOB +# end +# end +# println(io,"@emax $emax "," dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", +# " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", +# " HOB ($hit) <",@sprintf("%7.2f",Base.summarysize(HOBs)/1024/1024), " MB") +# dWS = nothing; dcgm0 =nothing; dtri=nothing +# return dict9j,HOBs +# end + +# function def_dict_key_9j(e2max,d6j_int,to) +# HOBs = Dict{Int64, Dict{Int64,Float64}}() +# HOBkeys = Dict{Int64,Vector{Int64}}() +# n1keys = Int64[] +# hit = 0 +# dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] +# arr9j = [ zeros(Int64,9) for i=1:nthreads()] +# for N=0:e2max +# for n = 0:e2max-N +# Lam_max = e2max-2*N-2*n +# for Lam = 0:Lam_max +# lam_max = Lam_max-Lam +# for lam = 0:lam_max +# e2 = 2*N+Lam + 2*n+lam +# nkey1 = get_nkey_from_key6j(N,n,Lam,lam,0) +# defined = get(HOBs,nkey1,false) +# if defined == false +# HOBs[nkey1] = Dict{Int64,Float64}() +# HOBkeys[nkey1] = Int64[] +# push!(n1keys,nkey1) +# end +# for L = abs(Lam-lam):Lam+lam +# for n1=0:div(e2,2) +# for n2 = 0:div(e2,2)-n1 +# l1max = e2-2*n1-2*n2 +# for l1 = 0:l1max +# l2 = e2-2*n1-2*n2-l1 +# e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 +# if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end +# if (l1+l2+lam+Lam)%2 > 0;continue;end +# if !tri_check(l1,l2,L);continue;end +# nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) +# push!(HOBkeys[nkey1],nkey2) +# hit += 1 +# end +# end +# end +# end +# end +# end +# end +# end +# @threads for L = 0:e2max +# targetdict = dict9j_HOB[L+1] +# tkey9j = arr9j[threadid()] +# for N=0:e2max-L +# for n = 0:e2max-N +# Lam_max = e2max-2*N-2*n +# for Lam = 0:Lam_max +# lam_max = Lam_max-Lam +# for lam = 0:lam_max +# e2 = 2*N+Lam + 2*n+lam +# for n1=0:div(e2,2) +# for n2 = 0:div(e2,2)-n1 +# l1max = e2-2*n1-2*n2 +# for l1 = 0:l1max +# l2 = e2-2*n1-2*n2-l1 +# if l1 > l2;continue;end +# if (l1+l2+lam+Lam)%2 > 0;continue;end +# if !tri_check(l1,l2,L);continue;end +# prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) +# end +# end +# end +# end +# end +# end +# end +# end +# return HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit +# end + + +# function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB) +# ee = 2*nl + ll +# er = 2*nr + lr +# e1 = 2*n1 + l1 +# e2 = 2*n2 + l2 +# if ee + er != e1 + e2; return nothing;end +# if !tri_check(ll, lr, lm);return nothing;end +# if !tri_check(l1, l2, lm);return nothing;end +# m = min(er, e2) +# for ed = 0:m +# eb = er - ed +# ec = e2 - ed +# ea = e1 - er + ed +# for ld = ed:-2:0 +# for lb = eb:-2:0 +# if tri_check(ld,lb,lr)==false;continue;end +# for lc = ec:-2:0 +# if !tri_check(ld,lc,l2) ;continue;end +# for la = ea:-2:0 +# if !tri_check(la,lb,l1);continue;end +# if !tri_check(la,ll,lc);continue;end +# tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 +# tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 +# tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = lm +# intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) +# t1 = get(dict9j_HOB,intkey9j_12,false) +# if t1 == false; dict9j_HOB[intkey9j_12] = Dict{Int64,Dict{Int64,Float64}}();end +# t2 = get(dict9j_HOB[intkey9j_12],intkey9j_lr,false) +# if t2 == false; dict9j_HOB[intkey9j_12][intkey9j_lr] = Dict{Int64,Float64}();end +# t3 = get(dict9j_HOB[intkey9j_12][intkey9j_lr],intkey9j_abcd,false) +# if t3 != false; continue;end +# t9j = wigner9j_from_dict6j(la,lb,l1,lc,ld,l2,ll,lr,lm,d6j_int) +# if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end +# dict9j_HOB[intkey9j_12][intkey9j_lr][intkey9j_abcd] = t9j +# end +# end +# end +# end +# end +# return nothing +# end + +# """ +# get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) + +# get HOB value for a given {N,L} from HOBs. +# The phase can be calculated via the symmetry property of HOB: +# ```math +# <>_{\\Lambda,d} +# = (-1)^{\\Lambda-L} <>_{\\Lambda,1/d} +# = (-1)^{\\Lambda-L}(-1)^{\\Lambda-\\ell_2} <>_{\\Lambda,d} +# ``` +# """ +# function get_HOB(HOBs::Dict{Int64, Dict{Int64,Float64}},Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) +# Kr=2*Nr+Lr; Kc=2*Nc+Lc; Ka=2*Na+La; Kb=2*Nb+Lb +# if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam +# return 0.0 +# end +# phase = 1.0 +# L1=L2=L3=L4=N1=N2=N3=N4=0 +# if Kr <= Kc && Ka <= Kb +# N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 +# elseif Kr > Kc && Ka <= Kb +# N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) +# elseif Kr <= Kc && Ka > Kb +# N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) +# elseif Kr > Kc && Ka > Kb +# N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) +# end +# nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0); tHOB = HOBs[nkey1] +# nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) +# return tHOB[nkey2] * phase #* (-1)^(Lr+Lb) +# # This part (-1)^(Lr+Lb) is different from HObracket functions +# end + +# """ +# PreCalc6j(emax) + +# Preallocating Wigner-6j symbols. +# The `d6j` have +# ```math +# \\begin{Bmatrix} +# j_a & j_b & J \\\\ j_c & j_d & J' +# \\end{Bmatrix} +# ``` +# with half-integer ``ja,jb,jc,jd``. +# The `dict6j` and `d6j_nabla` +# ```math +# \\begin{Bmatrix} +# j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 +# \\end{Bmatrix} +# ``` +# are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. +# """ +# function PreCalc6j(emax::Int,only_halfinteger=false) +# Jmax = maximum([6,2*emax+1]) +# d6j = [ Dict{Int64,Float64}() for i=0:Jmax] +# d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] +# @threads for totJ = 0:Jmax +# tdict = d6j[totJ+1] +# for ja = 1:2:Jmax +# for jb = 1:2:Jmax +# if tri_check(ja,jb,totJ*2)==false;continue;end +# for jd =1:2:Jmax +# for Jp = 0:Jmax +# if tri_check(jb,jd,Jp*2)==false;continue;end +# for jc = 1:2:Jmax +# if tri_check(jd,totJ*2,jc)==false;continue;end +# if tri_check(ja,Jp*2,jc)==false;continue;end +# t6j = wigner6j(Float64,ja//2,jb//2,totJ,jd//2,jc//2,Jp) +# nkey = get_nkey_from_key6j(ja,jb,jd,jc,Jp) +# tdict[nkey] = t6j +# end +# end +# end +# end +# end +# if !only_halfinteger +# tdict = d6j_int[totJ+1] +# for j1 = 0:jmax +# for j2 = j1:jmax +# if !tri_check(j1,j2,totJ);continue;end +# for Jp = totJ:Jmax +# for j3 = 0:jmax +# if !tri_check(j2,j3,Jp);continue;end +# for j4 = 0:jmax +# if !tri_check(j3,j4,totJ);continue;end +# if !tri_check(j1,j4,Jp);continue;end +# t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) +# nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) +# tdict[nkey] = t6j +# end +# end +# end +# end +# end +# end +# end +# d6j_nabla = Dict{Vector{Int64},Float64}() +# totJ = 1 +# for ja = 1:2:Jmax +# for jb = 1:2:Jmax +# if tri_check(ja,jb,2)==false;continue;end +# for l2 =0:emax +# if tri_check(jb//2,l2,1//2)==false;continue;end +# for l1 = 0:emax +# if tri_check(l2,totJ,l1)==false;continue;end +# if tri_check(ja//2,1//2,l1)==false;continue;end +# d6j_nabla[[ja,jb,l2,l1,0]] = wigner6j(Float64,ja//2,jb//2,1,l2,l1,1//2) +# end +# end +# end +# end +# return d6j,d6j_nabla,d6j_int +# end +# """ +# wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) +# To calculate Wigner 9j symbols from pre-allocated dictionary `d6j_int`. +# remmant for two-body force +# """ +# function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) +# s= 0.0 +# xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) +# xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) +# for x =xmin:xmax +# t = (-1)^(2*x) * (2*x+1) +# t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) +# t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) +# t *= get_dict6jint_for9j(j3,j6,j9,x,j1,j2,d6j_int) +# s += t +# end +# return s +# end + +# """ +# get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) +# To get Wigner6j +# ```math +# \\begin{Bmatrix} +# j_a & j_b & J \\\\ j_c & j_d & J' +# \\end{Bmatrix} +# ``` +# from pre-allocated dictionary `d6j_int`. +# Since `d6j_int` is prepared assuming some symmetries to reduce the redundancy, +# some rows and columns are to be swapped in this function. +# """ +# function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int;get_val=true) +# oja = ja; ojb = jb; oJ = tJ; ojc=jc;ojd=jd; oJp = tJp +# j1 = ja; j2 = jb; J = tJ; j3=jc;j4=jd; Jp = tJp +# flip_JJp = (tJ>tJp) +# if flip_JJp +# Jp = tJ; J = tJp +# j1 = ja; j2 = jd; j3 = jc; j4 = jb +# end +# flip_j1j2 = (j1 > j2) +# if flip_j1j2 +# ja = j1; jb = j2; jc = j3; jd = j4 +# j1 = jb; j2 = ja; j3 = jd; j4 = jc +# end +# nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) +# r = get(d6j_int[J+1],nkey,0.0) +# if r ==0.0; r = wigner6j(Float64,oja,ojb,oJ,ojc,ojd,oJp);end +# return r +# end + + +# """ +# s_wigner9j(j1,j3,j4,j6,j7,j8,j9) + +# to calc. wigner9j for specific cases with j2=j5=1/2 +# ```math +# \\begin{Bmatrix} +# j_1 & 1/2 & j_3 \\\\ j_4 & 1/2 & j_6 \\\\ j_7 & j_8 & j_9 +# \\end{Bmatrix} +# ``` +# """ +# function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) +# s= 0.0 +# xmin = max(abs(j1-j9),abs(Int(1//2-j6)),abs(j4-j8)) +# xmax = min(abs(j1+j9),abs(Int(1//2+j6)),abs(j4+j8)) +# @inbounds for x =xmin:xmax +# t = (-1.0)^(2*x) * (2.0*x+1.0) +# t *= wigner6j(Float64,j1,j4,j7,j8,j9,x) +# t *= wigner6j(Float64,1//2,1//2,j8,j4,x,j6) +# t *= wigner6j(Float64,j3,j6,j9,x,j1,1//2) +# s += t +# end +# return s +# end \ No newline at end of file diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 11e68738..3ee43984 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -1,12 +1,12 @@ -function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=[""]) +function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,dWS,nucs,HFdata,to,io;Operators=[""]) @assert optimizer != "" "optimizer should be BayesOpt/LHS/MCMC" if !MPIcomm for it = 1:itnum #add2n3n(chiEFTobj,to,it) calc_vmom_3nf(chiEFTobj,1,to) - @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) + @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=false) print_vec("it = "*@sprintf("%8i",it),OPTobj.params,io) - @timeit to "HF/HFMBPT" hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators) + @timeit to "HF/HFMBPT" hf_main_mem(chiEFTobj,nucs,dicts_tbme,dWS,HFdata,to;Operators=Operators) if optimizer=="BayesOpt" BO_HFMBPT(it,OPTobj,HFdata,to) elseif optimizer=="LHS" @@ -538,7 +538,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; updateLECs_in_chiEFTobj!(chiEFTobj,OPTobj.targetLECs,OPTobj.params) calc_vmom_3nf(chiEFTobj,it,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) - dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) + dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=false) if !debug hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) end @@ -573,7 +573,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; updateLECs_in_chiEFTobj!(chiEFTobj,OPTobj.targetLECs,candidate) calc_vmom_3nf(chiEFTobj,it,to) add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) - dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=false) + dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=false) if !debug hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) end diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 7c9ba6fe..47c3e671 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -55,12 +55,16 @@ function dict_em500n3lo() dLECs["c2_NNLO"] = 2.8 dLECs["c3_NNLO"] = -3.2 dLECs["c4_NNLO"] = 5.4 + dLECs["cD"] = 1.000 + dLECs["cE"] = 1.0 ## for density-dependent NN, c1,c3,c4 can be different from genuine NN part dLECs["ct1_NNLO"] = -0.804 dLECs["ct3_NNLO"] = -2.828 dLECs["ct4_NNLO"] = 4.811 - dLECs["cD"] = 0.000 - dLECs["cE"] = 0.0 + + dLECs["cD"] = 1.0 + dLECs["cE"] = 1.0 + ## N3LO GeV^-2 dLECs["d12"] = 3.06 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 5e1d38cb..94726ed9 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -20,7 +20,7 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" to = TimerOutput() if (optimizer!="" && nucs != []) || MPIcomm; do2n3ncalib=true; writesnt=false; end io = select_io(MPIcomm,optimizer,nucs) - @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) + @timeit to "prep." chiEFTobj,OPTobj,dWS = construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params) @timeit to "NNcalc" calcualte_NNpot_in_momentumspace(chiEFTobj,to) @timeit to "deutron" BE_d = Calc_Deuteron(chiEFTobj,to;io=io) @timeit to "renorm." SRG(chiEFTobj,to) @@ -35,11 +35,11 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" if do2n3ncalib #calibrate 2n3n LECs by HFMBPT ## not yet updated to seperate 2n3n from NN - caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) + caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,dWS,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file calc_vmom_3nf(chiEFTobj,1,to) if chiEFTobj.params.calc_EperA; calc_nuclearmatter_in_momspace(chiEFTobj,to,io);end - @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,HOBs,to;writesnt=writesnt) + @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=writesnt) end if io != stdout; close(io);end show_TimerOutput_results(to;tf=is_show) @@ -52,15 +52,12 @@ end It returns - `chiEFTobj::ChiralEFTobject` parameters and arrays to generate NN (+2n3n) potentials. See also struct `ChiralEFoObject`. - `OPTobj` (mutable) struct for LECs calibrations. It can be `LHSobject`/`BOobject`/`MCMCobject`/`MPIMCMCobject` struct. -- `d9j::Vector{Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}}` array of Wigner-9j symbols used for Pandya transformation in HF-MBPT/IMSRG calculations. -- `HOBs::Dict{Int64, Dict{Int64, Float64}}` dictionary for harmonic oscillator brackets. """ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") # specify chiEFT parameters params = init_chiEFTparams(;io=io,fn_params=fn_params) - #Next, prepare momentum/integral mesh, arrays, etc. - ## Prep WignerSymbols - dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax) + dWS = prep_dWS2n(params,to) + ## prep. momentum mesh xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc pw_channels,dict_pwch,arr_pwch = prepare_2b_pw_states(;io=io) @@ -88,16 +85,13 @@ function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params @timeit to "util2n3n" util_2n3n = prep_integrals_for2n3n(params,xr,ts,ws,to) ### specify low-energy constants (LECs) LECs = read_LECs(params.pottype) - ## 9j&6j symbols for 2n (2n3n) interaction - X9,U6 = prepareX9U6(2*params.emax) - chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,dict6j,d6j_nabla,d6j_int,Rnl, + chiEFTobj = ChiralEFTobject(params,xr_fm,xr,wr,Rnl, xrP_fm,xrP,wrP,RNL,lsjs,tllsj,opfs,ts,ws, - infos,izs_ab,nTBME,util_2n3n,LECs,X9,U6, + infos,izs_ab,nTBME,util_2n3n,LECs, V12mom,V12mom_2n3n,pw_channels,dict_pwch,arr_pwch) # make Opt stuff @timeit to "OPTobj" OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) - @timeit to "HOBs" d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) - return chiEFTobj,OPTobj,d9j,HOBs + return chiEFTobj,OPTobj,dWS end function calcualte_NNpot_in_momentumspace(chiEFTobj,to) @@ -157,6 +151,16 @@ function genLaguerre(n::Int,alpha,x) end end +function Legendre(n,x) + nmax = Int(ifelse(n%2==0,n//2,(n-1)//2)) + tsum = 0.0 + for k = 0:nmax + tsum += (-1)^k * factorial(big(2*n-2*k)) / factorial(big(k)) / factorial(big(n-k)) / factorial(big(n-2*k)) *x^(n-2*k) + end + ret = tsum / 2^n + return Float64(ret) +end + """ Gauss_Legendre(xmin,xmax,n;eps=3.e-16) diff --git a/src/chiEFTint/matter.jl b/src/chiEFTint/matter.jl index 112896c2..34aed2df 100644 --- a/src/chiEFTint/matter.jl +++ b/src/chiEFTint/matter.jl @@ -94,96 +94,85 @@ function get_spe_denominator(Tz,ki,kj,K,Lzero=true) return hc^2 * ((ki+0.5*K)^2 + (-ki+0.5*K)^2 - (kj+0.5*K)^2 - (-kj+0.5*K)^2) / mass end -function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,to) - barLmax = 6 - kF = chiEFTobj.params.kF - mN = (Mp + Mn)/2 - n_mesh = chiEFTobj.params.n_mesh - d6j_int = chiEFTobj.d6j_int - V12mom = chiEFTobj.V12mom - V12mom_2n3n = chiEFTobj.V12mom_2n3n - pw_channels = chiEFTobj.pw_channels - xr_fm = chiEFTobj.xr_fm - wr = chiEFTobj.wr - numts = 24 - ts,ws = Gauss_Legendre(-1,1,numts) - PLs = [ zeros(Float64,numts) for L=0:barLmax] - for L = 0:barLmax - for i in eachindex(ts) - PLs[L+1][i] = Legendre(L,ts[i]) - end - end - nKmesh = 50 - Ks,wKs = Gauss_Legendre(0,2*kF,nKmesh) - EPT2 = 0.0 - nthre = nthreads() - sumarrs = zeros(Float64,nthre) - @threads for idx1 in eachindex(V12mom) - Tz,tLp,tL,S,tJ = pw_channels[idx1] - v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] - sqfac1 = hat(tL)*hat(tLp) - LSfac1 = 1 - (-1)^(tL+S+1) - tid = threadid() - if LSfac1 == 0;continue;end - for idx2 in eachindex(V12mom) - Tz2,Lp,L,S2,J = pw_channels[idx1] - if S != S2; continue;end - LSfac2 = 1 - (-1)^(L+S+1) - if LSfac2 == 0;continue;end - v2Mat = V12mom[idx2]; v2Mat_2n3n = V12mom_2n3n[idx2] - sqfac2 = hat(L)*hat(Lp) - Jfac = (2*J+1) *(2*tJ+1) - for barL = 0:barLmax - PL = PLs[barL+1] - if !tri_check(L,tLp,barL);continue;end - if !tri_check(Lp,tL,barL);continue;end - if !tri_check(tJ,barL,J);continue;end - if !tri_check(L,barL,tLp);continue;end - if !tri_check(J,barL,tJ);continue;end - if !tri_check(tL,barL,Lp);continue;end - ifac = (-1)^(tL+Lp+barL) * (-1)^div(L-Lp+tL-tLp,2) #added - wsym1 = clebschgordan(Float64,L,0,tLp,0,barL,0) *get_dict6jint_for9j(L,S,J,tJ,barL,tLp,d6j_int) - wsym2 = clebschgordan(Float64,Lp,0,tL,0,barL,0) *get_dict6jint_for9j(J,S,Lp,tL,barL,tJ,d6j_int) - coeff = ifac * sqfac1 * sqfac2 *Jfac * LSfac1 * LSfac2 * wsym1 *wsym2 * (4*pi) - if coeff == 0.0;continue;end - for iK = 1:nKmesh - K = Ks[iK]; K2 = K^2 - Kfac = K2 * wKs[iK] - Ksq = sqrt(kF^2 - K^2/4) - for i = 1:n_mesh - ki = xr_fm[i]; wi = wr[i] - if ki > Ksq;continue;end - for j = 1:n_mesh - kj = xr_fm[j]; wj = wr[j] - if kj <= Ksq;continue;end - v1 = v1Mat[j,i] + v1Mat_2n3n[j,i]/2 - v2 = v2Mat[i,j] + v2Mat_2n3n[i,j]/2 - momfac = (ki^2) *(kj^2)* wi *wj - edeno = get_spe_denominator(Tz,ki,kj,K) - for idx_t in eachindex(ts) # theta_pp' integral - Pw = PL[idx_t] * ws[idx_t] - sumarrs[threadid()] += coeff * momfac/edeno * v1 * v2 * Pw *Kfac - end - end - end - end - end - end - end - EPT2 = sum(sumarrs) - rho = (2 *kF^3 )/ (3*pi^2) - return EPT2 /(4 * pi^5) -end - -function Legendre(n,x) - nmax = Int(ifelse(n%2==0,n//2,(n-1)//2)) - tsum = 0.0 - for k = 0:nmax - tsum += (-1)^k * factorial(big(2*n-2*k)) / factorial(k) / factorial(n-k) / factorial(n-2*k) *x^(n-2*k) - end - ret = tsum / 2^n - return ret -end +# function calc_EperA_PT2(chiEFTobj::ChiralEFTobject,n_below_kF::Int,dWS,to) +# barLmax = 6 +# kF = chiEFTobj.params.kF +# n_mesh = chiEFTobj.params.n_mesh +# d6j_int = dWS.d6j_int +# V12mom = chiEFTobj.V12mom +# V12mom_2n3n = chiEFTobj.V12mom_2n3n +# pw_channels = chiEFTobj.pw_channels +# xr_fm = chiEFTobj.xr_fm +# wr = chiEFTobj.wr +# numts = 24 +# ts,ws = Gauss_Legendre(-1,1,numts) +# PLs = [ zeros(Float64,numts) for L=0:barLmax] +# for L = 0:barLmax +# for i in eachindex(ts) +# PLs[L+1][i] = Legendre(L,ts[i]) +# end +# end +# nKmesh = 50 +# Ks,wKs = Gauss_Legendre(0,2*kF,nKmesh) +# EPT2 = 0.0 +# nthre = nthreads() +# sumarrs = zeros(Float64,nthre) +# @threads for idx1 in eachindex(V12mom) +# Tz,tLp,tL,S,tJ = pw_channels[idx1] +# v1Mat = V12mom[idx1]; v1Mat_2n3n = V12mom_2n3n[idx1] +# sqfac1 = hat(tL)*hat(tLp) +# LSfac1 = 1 - (-1)^(tL+S+1) +# tid = threadid() +# if LSfac1 == 0;continue;end +# for idx2 in eachindex(V12mom) +# Tz2,Lp,L,S2,J = pw_channels[idx1] +# if S != S2; continue;end +# LSfac2 = 1 - (-1)^(L+S+1) +# if LSfac2 == 0;continue;end +# v2Mat = V12mom[idx2]; v2Mat_2n3n = V12mom_2n3n[idx2] +# sqfac2 = hat(L)*hat(Lp) +# Jfac = (2*J+1) *(2*tJ+1) +# for barL = 0:barLmax +# PL = PLs[barL+1] +# if !tri_check(L,tLp,barL);continue;end +# if !tri_check(Lp,tL,barL);continue;end +# if !tri_check(tJ,barL,J);continue;end +# if !tri_check(L,barL,tLp);continue;end +# if !tri_check(J,barL,tJ);continue;end +# if !tri_check(tL,barL,Lp);continue;end +# ifac = (-1)^(tL+Lp+barL) * (-1)^div(L-Lp+tL-tLp,2) #added +# wsym1 = clebschgordan(Float64,L,0,tLp,0,barL,0) *get_dict6jint_for9j(L,S,J,tJ,barL,tLp,d6j_int) +# wsym2 = clebschgordan(Float64,Lp,0,tL,0,barL,0) *get_dict6jint_for9j(J,S,Lp,tL,barL,tJ,d6j_int) +# coeff = ifac * sqfac1 * sqfac2 *Jfac * LSfac1 * LSfac2 * wsym1 *wsym2 * (4*pi) +# if coeff == 0.0;continue;end +# for iK = 1:nKmesh +# K = Ks[iK]; K2 = K^2 +# Kfac = K2 * wKs[iK] +# Ksq = sqrt(kF^2 - K^2/4) +# for i = 1:n_mesh +# ki = xr_fm[i]; wi = wr[i] +# if ki > Ksq;continue;end +# for j = 1:n_mesh +# kj = xr_fm[j]; wj = wr[j] +# if kj <= Ksq;continue;end +# v1 = v1Mat[j,i] + v1Mat_2n3n[j,i]/2 +# v2 = v2Mat[i,j] + v2Mat_2n3n[i,j]/2 +# momfac = (ki^2) *(kj^2)* wi *wj +# edeno = get_spe_denominator(Tz,ki,kj,K) +# for idx_t in eachindex(ts) # theta_pp' integral +# Pw = PL[idx_t] * ws[idx_t] +# sumarrs[threadid()] += coeff * momfac/edeno * v1 * v2 * Pw *Kfac +# end +# end +# end +# end +# end +# end +# end +# EPT2 = sum(sumarrs) +# rho = (2 *kF^3 )/ (3*pi^2) +# return EPT2 /(4 * pi^5) +# end function get_n_below_kF(chiEFTobj;verbose=true) kF = chiEFTobj.params.kF diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 2ab0bf9b..01084b64 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -154,16 +154,6 @@ end - `xr_fm::Vector{Float64}` momentum mesh points in fm``^{-1}`` (0 to `pmax_fm`) - `xr::Vector{Float64}` momentum mesh points in MeV (`xr_fm` times ``\\hbar c``) - `wr::Vector{Float64}` weights vector for Gauss-Legendre quadrature -- `dict6j::Vector{Dict{Int64, Float64}}` dictionary of Wigner-6j symbols, `dict6j[totalJ][integer_key6j]` = -```math -\\begin{Bmatrix} j_a/2& j_b/2& J \\\\ j_c/2& j_d/2& J_p \\end{Bmatrix} -``` -where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_c,j_d,J_p``. -- `d6j_nabla::Dict{Vector{Int64}, Float64}` dict. for Talmi-Moshinsky transformation `d6j_nabla[[ja,jb,l2,l1,0]]` = -```math -\\begin{Bmatrix} j_a/2& j_b/2& 1 \\\\ l_2& l_1& 1/2 \\end{Bmatrix} -``` -- `d6j_int::Vector{Dict{Int64, Float64}}` dict. of Wigner-6j used for HOBs in HF-MBPT/IMSRG. - `Rnl::Array{Float64,3}` arrays for radial functions - `xrP_fm::Vector{Float64}` "valence" counter part of `xr_fm` (usually not used) - `xrP::Vector{Float64}` "valence" counter part of `xr` (usually not used) @@ -179,8 +169,6 @@ where `integer_key` is from the `get_nkey_from_key6j` function with ``j_a,j_b,j_ - `nTBME::Int64` # of two-body matrix elements (TBMEs) - `util_2n3n::util_2n3n` - `LECs::LECs` -- `X9::Vector{Vector{Dict{Vector{Int64}, Float64}}}` 9j for Vtrans -- `U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}}` 6j for Vtrans - `V12mom::Vector{Matrix{Float64}}` matrix elements of NN int in momentum space for each two-body channnel - `V12mom_2n3n::Vector{Matrix{Float64}}` matrix elements of 2n3n int in momentum space for each two-body channnel - `pw_channels::Vector{Vector{Int64}}` list of partial wave two-body channels like {[pnrank,L,L',S,J]} @@ -192,9 +180,6 @@ struct ChiralEFTobject xr_fm::Vector{Float64} xr::Vector{Float64} wr::Vector{Float64} - dict6j::Vector{Dict{Int64, Float64}} - d6j_nabla::Dict{Vector{Int64}, Float64} - d6j_int::Vector{Dict{Int64, Float64}} Rnl::Array{Float64,3} xrP_fm::Vector{Float64} xrP::Vector{Float64} @@ -210,8 +195,6 @@ struct ChiralEFTobject nTBME::Int64 util_2n3n::util_2n3n LECs::LECs - X9::Vector{Vector{Dict{Vector{Int64}, Float64}}} - U6::Vector{Vector{Vector{Vector{Vector{Vector{Float64}}}}}} V12mom::Vector{Matrix{Float64}} V12mom_2n3n::Vector{Matrix{Float64}} pw_channels::Vector{Vector{Int64}} @@ -412,11 +395,12 @@ function readsnt(sntf,Anum;eachA=false,pnfac=1.0) end """ - write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) + write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dWS;ofst=0) write tbme in myg/snt(snt.bin) format """ -function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) +function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljdict,dWS,tkeys;ofst=0) + tbme_fmt = params.tbme_fmt target_nlj = params.target_nlj @@ -433,7 +417,7 @@ function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljd owtkey!(tkeys[2],nb,lb,jb,izb) owtkey!(tkeys[3],nc,lc,jc,izc) owtkey!(tkeys[4],nd,ld,jd,izd) - vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dict6j,d6j_nabla,key6j) + vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dWS) print(io,@sprintf("%4i", iza), @sprintf("%4i", ia), @sprintf("%4i", izb), @sprintf("%4i", ib)) print(io,@sprintf("%4i", izc), @sprintf("%4i", ic), @sprintf("%4i", izd), @sprintf("%4i", id)) print(io,@sprintf("%4i", Jtot),@sprintf("%20.10e", vv[i,j]),@sprintf("%20.10e", vv_2n3n[i,j])) @@ -477,7 +461,7 @@ function write_tbme(params::chiEFTparams,io,ndim,izs,Jtot,vv,vv_2n3n,nljsnt,nljd owtkey!(tkeys[2],nb,lb,jb,izb) owtkey!(tkeys[3],nc,lc,jc,izc) owtkey!(tkeys[4],nd,ld,jd,izd) - vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dict6j,d6j_nabla,key6j) + vpp = kinetic_tb(tkeys[1],tkeys[2],tkeys[3],tkeys[4],Jtot,dWS) if tbme_fmt == "snt" print(io,@sprintf("%5i", fa),@sprintf("%5i", fb),@sprintf("%5i", fc),@sprintf("%5i", fd)) print(io,@sprintf("%6i", Jtot),@sprintf("%18.10f", tv),@sprintf("%18.10f", tv2n3n)) diff --git a/src/chiEFTint/threebody_JacobiHO.jl b/src/chiEFTint/threebody_JacobiHO.jl index 413d8ca6..387101a4 100644 --- a/src/chiEFTint/threebody_JacobiHO.jl +++ b/src/chiEFTint/threebody_JacobiHO.jl @@ -14,7 +14,7 @@ end """ ``\\int d\\pi_1 d\\pi_2 `` """ -function inner_nonlocal(params) +function inner_nonlocal(params,to) N3max = params.N3max Rnls_r,Rnls_p = prep_Rnls(params) gKXs = prep_gKX(params) @@ -135,7 +135,8 @@ end function gKX(K,X,p,pp,us,ws) Mpi_fm = mean(mpis) / hc - ret = 0.0 + + ret = 0.0 for (i,u) in enumerate(us) w = ws[i] px = Legendre(X,u) @@ -198,154 +199,61 @@ end """ function to calculate integrals in local Jacobi HO three-body matrix elements """ -function inner_local(params) +function inner_local(params,to) N3max = params.N3max Rnls_r,Rnls_p = prep_Rnls(params) ps = params.meshpoints.ps ws = params.meshpoints.wps - Z0s,Z0Xs,fKs,fKXs = prep_Z0s_Z0Xs_fKs(params) - Xmax_tpe = N3max*2 - + @timeit to "Zs" Z0s,Z0Xs,fKs,fKXs = prep_Z0s_Z0Xs_fKs(params) + Xmax_tpe = params.j3max + 1 + 2 + 2 + #println("Xmax_tpe $Xmax_tpe N3max $N3max L3max $(params.L3max) L3max*2 + 2(K2) + 2(K3) $(params.L3max*2+2+2) ") + integ_E = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_D = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_c1 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_c34 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() - - for E_bra = 0:N3max - for E_ket = E_bra:N3max - Ekey = get_nkey2(E_bra,E_ket) - integ_E[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() - integ_D[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() - integ_c1[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() - integ_c34[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() - - target = integ_E[Ekey] - targetD= integ_D[Ekey] - for e1 = 0:E_bra - e2 = E_bra - e1 - for n1 = 0:div(e1,2) - l1 = e1 - 2*n1 - tkey1 = get_nkey3(e1,n1,l1) - R1s = Rnls_r[tkey1] - for n2 = 0:div(e2,2) - l2 = e2 - 2*n2 - tkey2 = get_nkey3(e2,n2,l2) - R2s = Rnls_r[tkey2] - for e1p = 0:E_ket - e2p = E_ket - e1p - e4key = get_nkey4(e1,e2,e1p,e2p) - check_construct_integdict(integ_E,Ekey,e4key) - check_construct_integdict(integ_D,Ekey,e4key) - check_construct_integdict(integ_c1,Ekey,e4key) - check_construct_integdict(integ_c34,Ekey,e4key) - - tdict = target[e4key] - tdictD= targetD[e4key] - tdictc1= integ_c1[Ekey][e4key] - tdictc34= integ_c34[Ekey][e4key] - for n1p = 0:div(e1p,2) - l1p = e1p - 2*n1p - tkey1p = get_nkey3(e1p,n1p,l1p) - R1ps = Rnls_r[tkey1p] - for n2p = 0:div(e2p,2) - l2p = e2p - 2*n2p - tkey2p = get_nkey3(e2p,n2p,l2p) - R2ps = Rnls_r[tkey2p] - key_bra = get_nkey4(n1,l1,n2,l2) - key_ket = get_nkey4(n1p,l1p,n2p,l2p) - # Contact - check_construct_integdict(integ_E,Ekey,e4key,key_bra,key_ket;level=2) - ret = tdict[key_bra][key_ket] - Xmin = max(abs(l1-l1p),abs(l2-l2p)) - Xmax = min(l1+l1p,l2+l2p) - for X = Xmin:Xmax - ret[X] = 0.0 - end - - # OPE - check_construct_integdict(integ_D,Ekey,e4key,key_bra,key_ket;level=2) - retD = tdictD[key_bra][key_ket] - Xmin_D = abs(l2-l2p) - Xmax_D = l2 + l2p - for K = 0:2:2 - for X = Xmin_D:Xmax_D - retD[get_nkey2(K,X)] = 0.0 - end - end - - # TPE: c1 term - check_construct_integdict(integ_c1,Ekey,e4key,key_bra,key_ket;level=2) - retc1 = tdictc1[key_bra][key_ket] - for K3 = 0:1 - for X = 0:Xmax_tpe - retc1[get_nkey2(K3,X)] = 0.0 - end - end - - # TPE: c3&c4 term - check_construct_integdict(integ_c34,Ekey,e4key,key_bra,key_ket;level=2) - retc34 = tdictc34[key_bra][key_ket] - for K1 = 0:2:2 - for K2 = 0:2:2 - for X = 0:Xmax_tpe - for K3 = 0:K2 - retc34[get_nkey4(K1,K2,K3,X)] = 0.0 - end - end - end - end - - for (imesh1,w1) in enumerate(ws) - R1 = R1s[imesh1] - R1p = R1ps[imesh1] - Z0 = Z0s[imesh1] - p1 = ps[imesh1] - for (imesh2,w2) in enumerate(ws) - R2 = R2s[imesh2] - R2p = R2ps[imesh2] - p2 = ps[imesh2] - meshkey = get_nkey2(imesh1,imesh2) - # for Contact - for X = Xmin:Xmax - Z0X = Z0Xs[X+1][meshkey] - ret[X] += w1 * w2 * R1 * R1p * R2 * R2p * Z0 * Z0X - end - # for OPE - for X = Xmin_D:Xmax_D - Z0X = Z0Xs[X+1][meshkey] - for K = 0:2:2 - KXkey = get_nkey2(K,X) - fK = fKs[get_nkey2(K,imesh1)] - retD[KXkey] += w1 * w2 * R1 * R1p * R2 * R2p * fK * Z0X - end - end - # for TPE c1 - for K3 = 0:1 - for X = 0:Xmax_tpe - f1 = fKs[get_nkey2(1,imesh1)] - f1X = fKXs[get_nkey4(1,X,imesh1,imesh2)] - retc1[get_nkey2(K3,X)] += w1 * w2 * R1 * R1p * R2 * R2p * f1 * f1X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(1-K3) - end - end - # for TPE c3&c4 - for K1 = 0:2:2 - fK1 = fKs[get_nkey2(K1,imesh1)] - for K2 = 0:2:2 - for X = 0:Xmax_tpe - fK2X = fKXs[get_nkey4(K2,X,imesh1,imesh2)] - for K3 = 0:K2 - retc34[get_nkey4(K1,K2,K3,X)] += w1 * w2 * R1 * R1p * R2 * R2p * fK1 * fK2X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(K2-K3) - end - end - end - end - end + @threads for n_thre = 1:4 + target = integ_E + if n_thre == 2; target = integ_D;end + if n_thre == 3; target = integ_c1;end + if n_thre == 4; target = integ_c34;end + + for E_bra = 0:N3max + for E_ket = E_bra:N3max + Ekey = get_nkey2(E_bra,E_ket) + target[Ekey] = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}() + for e1 = 0:E_bra + e2 = E_bra - e1 + for n1 = 0:div(e1,2) + l1 = e1 - 2*n1 + tkey1 = get_nkey3(e1,n1,l1) + R1s = Rnls_r[tkey1] + for n2 = 0:div(e2,2) + l2 = e2 - 2*n2 + tkey2 = get_nkey3(e2,n2,l2) + R2s = Rnls_r[tkey2] + for e1p = 0:E_ket + e2p = E_ket - e1p + e4key = get_nkey4(e1,e2,e1p,e2p) + check_construct_integdict(target,Ekey,e4key) + for n1p = 0:div(e1p,2) + l1p = e1p - 2*n1p + tkey1p = get_nkey3(e1p,n1p,l1p) + R1ps = Rnls_r[tkey1p] + for n2p = 0:div(e2p,2) + l2p = e2p - 2*n2p + tkey2p = get_nkey3(e2p,n2p,l2p) + R2ps = Rnls_r[tkey2p] + key_bra = get_nkey4(n1,l1,n2,l2) + key_ket = get_nkey4(n1p,l1p,n2p,l2p) + integ_inner_nnlo(n_thre,target,Ekey,e4key,key_bra,key_ket,l1,l1p,l2,l2p,Xmax_tpe, + ps,ws,R1s,R1ps,R2s,R2ps,Z0s,Z0Xs,fKs,fKXs) end end end end - end + end end end end @@ -353,19 +261,103 @@ function inner_local(params) return inner_integ_local(integ_c1,integ_c34,integ_D,integ_E) end +function integ_inner_nnlo(n_thre,target,Ekey,e4key,key_bra,key_ket,l1,l1p,l2,l2p,Xmax_tpe, + ps,ws,R1s,R1ps,R2s,R2ps,Z0s,Z0Xs,fKs,fKXs) + check_construct_integdict(target,Ekey,e4key,key_bra,key_ket;level=2) + ret = target[Ekey][e4key][key_bra][key_ket] + if n_thre == 1 # Contact + Xmin = max(abs(l1-l1p),abs(l2-l2p)) + Xmax = min(l1+l1p,l2+l2p) + for X = Xmin:Xmax + tsum = 0.0 + for (imesh1,w1) in enumerate(ws) + R1 = R1s[imesh1]; R1p = R1ps[imesh1] + Z0 = Z0s[imesh1] + for (imesh2,w2) in enumerate(ws) + R2 = R2s[imesh2]; R2p = R2ps[imesh2] + Z0X = Z0Xs[get_nkey3(X,imesh1,imesh2)] + tsum += w1 * w2 * R1 * R1p * R2 * R2p * Z0 * Z0X + end + end + ret[X] = tsum + end + elseif n_thre == 2 # OPE + Xmin_D = abs(l2-l2p) + Xmax_D = l2 + l2p + for K = 0:2:2 + for X = Xmin_D:Xmax_D + tsum = 0.0 + for (imesh1,w1) in enumerate(ws) + R1 = R1s[imesh1]; R1p = R1ps[imesh1] + fK = fKs[get_nkey2(K,imesh1)] + for (imesh2,w2) in enumerate(ws) + R2 = R2s[imesh2]; R2p = R2ps[imesh2] + Z0X = Z0Xs[get_nkey3(X,imesh1,imesh2)] + tsum += w1 * w2 * R1 * R1p * R2 * R2p * fK * Z0X + end + end + ret[get_nkey2(K,X)] = tsum + end + end + elseif n_thre == 3 # TPE: c1 term + for K3 = 0:1 + for X = 0:Xmax_tpe + tsum = 0.0 + for (imesh1,w1) in enumerate(ws) + R1 = R1s[imesh1]; R1p = R1ps[imesh1];p1 = ps[imesh1] + f1 = fKs[get_nkey2(1,imesh1)] + for (imesh2,w2) in enumerate(ws) + R2 = R2s[imesh2]; R2p = R2ps[imesh2];p2 = ps[imesh2] + f1X = fKXs[get_nkey4(1,X,imesh1,imesh2)] + tsum += w1 * w2 * R1 * R1p * R2 * R2p * f1 * f1X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(1-K3) + end + end + ret[get_nkey2(K3,X)] = tsum + end + end + elseif n_thre == 4 # TPE: c3&c4 term + for X = 0:Xmax_tpe + for K1 = 0:2:2 + for K2 = 0:2:2 + for K3 = 0:K2 + tsum = 0.0 + for (imesh1,w1) in enumerate(ws) + R1 = R1s[imesh1]; R1p = R1ps[imesh1];p1 = ps[imesh1] + fK1 = fKs[get_nkey2(K1,imesh1)] + for (imesh2,w2) in enumerate(ws) + R2 = R2s[imesh2]; R2p = R2ps[imesh2];p2 = ps[imesh2] + fK2X = fKXs[get_nkey4(K2,X,imesh1,imesh2)] + tsum += w1 * w2 * R1 * R1p * R2 * R2p * fK1 * fK2X * (p1/sqrt(2.0))^K3 * (p2*sqrt(3/2))^(K2-K3) + end + end + ret[get_nkey4(K1,K2,K3,X)] = tsum + end + end + end + end + end + return nothing +end + function prep_inner_integ(params3N,to) - regulator = params3N.regulator + regulator = params3N.regulator tfunc = ifelse(regulator=="local",inner_local,inner_nonlocal) - return tfunc(params3N) + return tfunc(params3N,to) end function Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) + print("Calculating inner integrals... ") @timeit to "prep_inner" inner_integ = prep_inner_integ(params3N,to) + println("=> Done!") labframe = true if labframe #calculation of 3NF in laboratory frame(???) + print("Calculating CFPs") @timeit to "chJPT" JPTs,cfps = calc_channel_JPT(params3N,to) + println("=> Done!") + print("Calculating JacobiHO matrix elements") @timeit to "calc JacobiHO_3NF" JacobiHO_3NF(LECs,params3N,JPTs,cfps,inner_integ) + println("=> Done!") @timeit to "read JacobiHO_3NF" read_JacobiHO_3NF(params3N,JPTs) else #solve three-body system @@ -527,8 +519,8 @@ function write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params,cfpvals_ch) write(io,vec) elseif abs(val-0.0) < 1.e-5 nothing - else - println("warn! something is wrong") + else + @error "warn! something is wrong:eval cfp $val" exit() end end @@ -662,12 +654,12 @@ function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, v_d = JacobiHO_3NF_OPE(params3NF,LECs,inner_integ,bra,ket) v_e = JacobiHO_3NF_Contact(params3NF,LECs,inner_integ,bra,ket) vmat = v_134 + v_d + v_e + Vmat[idx_bra,idx_ket] = Vmat[idx_ket,idx_bra] = vmat end end end end - BLAS.gemm!('N','N',3.0,Cmat,Vmat,0.0,tmat) BLAS.gemm!('N','T',1.0,tmat,Cmat,0.0,Vret) @@ -676,7 +668,7 @@ function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, norm_CVC = norm(Vret,2) println(" J =",@sprintf("%3i", J)," P =",@sprintf("%3i", P)," T =",@sprintf("%3i", T), - " dimp",@sprintf("%4i",dim_phys)," dimo",@sprintf("%4i",dim_orth), + " dimp",@sprintf("%5i",dim_phys)," dimo",@sprintf("%5i",dim_orth), " normC ",@sprintf("%12.5f",norm_C)," normV ",@sprintf("%12.5f",norm_V), " normCVC ",@sprintf("%12.5f",norm_CVC)) @@ -694,8 +686,8 @@ function JacobiHO_3NF_TPE(params3NF,LECs,inner_integ,bra,ket) if params3NF.regulator == "local" return tpe_JacobiHO_local(params3NF,LECs,inner_integ,bra,ket) elseif params3NF.regulator == "nonlocal" - @error "not defined!!" - return tpe_JacobiHO_nonlocal(params3NF,LECs,inner_integ,bra,ket) + @error "tpe_JacobiHO_nonlocal not defined now!!" + #return tpe_JacobiHO_nonlocal(params3NF,LECs,inner_integ,bra,ket) else @error "regulator = $(params3NF.regulator) is not supported now" end @@ -743,7 +735,7 @@ function contact_JacobiHO_nonlocal(params3NF,coeffE,inner_integ::inner_integ_non if k_s12 != k_j12; return 0.0;end if b_s12 != k_s12; return 0.0;end if b_t12 == k_t12 == 0; return 0.0; end - tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_lj) if tdot==0.0; return 0.0; end e_bra = 2*b_n12 + 2*b_n3; tkey1 = get_nkey3(e_bra,b_n12,b_n3); freg1 = inner_integ.integ_E[tkey1] e_ket = 2*k_n12 + 2*k_n3; tkey2 = get_nkey3(e_ket,k_n12,k_n3); freg2 = inner_integ.integ_E[tkey2] @@ -757,7 +749,7 @@ function prep_Z0s_Z0Xs_fKs(params) ps = params.meshpoints.ps ws = params.meshpoints.wps Z0s = Dict{Int64,Float64}() - Z0Xs = [ Dict{Int64,Float64}() for X = 0:Xmax] + Z0Xs = Dict{Int64,Float64}() fKs = Dict{Int64,Float64}() fKXs = Dict{Int64,Float64}() @@ -771,17 +763,14 @@ function prep_Z0s_Z0Xs_fKs(params) xi1 = p /sqrt(2.0) for (imesh2,w2) in enumerate(ws) xi2 = ps[imesh2] * sqrt(3/2) - meshkey = get_nkey2(imesh1,imesh2) for X = 0:Xmax - Z0Xs[X+1][meshkey]=Z0X_local_reg(X,xi1,xi2,params.Lambda3NF,ps,ws) + meshkey = get_nkey3(X,imesh1,imesh2) + Z0Xs[meshkey]=Z0X_local_reg(X,xi1,xi2,params.Lambda3NF,ps,ws) end for K = 0:1:2 for X = 0:Xmax+1 tmp = Float64(f_KX(K,X,xi1,xi2,params)) fKXs[get_nkey4(K,X,imesh1,imesh2)] = tmp - # if K == 1 && X == 0 - # println("fKX K=$K X=$X fK ", fKs[get_nkey2(K,imesh1)], " fKX ",@sprintf("%12.5e",tmp )) - # end end end end @@ -888,9 +877,9 @@ Eq.(15) in P.Navratil k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J if b_s12 != k_s12; return 0.0; end if b_t12 == k_t12 == 0; return 0.0; end - tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_lj) d6j_int = params3NF.dWS.d6j_int - d6j_lj3 = params3NF.dWS.d6j_lj3 + d6j_lj = params3NF.dWS.d6j_lj dcgm0 = params3NF.dWS.dcgm0 hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) phase = (-1)^(div(dT123-1,2)+div(abs(b_j3-k_j3),2)+b_l12+b_l3+b_s12) @@ -913,22 +902,12 @@ Eq.(15) in P.Navratil if !tri_check(b_j12,k_j12,X);continue;end if !tri_check(b_j3,k_j3,2*X);continue;end if !tri_check(b_l3,k_l3,X);continue;end - x6j_1 = x6j_2 = x6j_3 = 0.0; key1 = 0 - if b_l12 <= k_l12 - key1 = get_nkey_from_key6j(b_l12,k_l12,k_j12,b_j12,b_s12) - else - key1 = get_nkey_from_key6j(k_l12,b_l12,b_j12,k_j12,b_s12) - end - x6j_1 = d6j_int[X+1][key1] - if x6j_1 == 0.0; continue;end - - x6j_2 = flip_needed_6j(k_j12,b_j12,X,b_j3,k_j3,dJ123,d6j_lj3) - if x6j_2 == 0.0; continue;end - - x6j_3 = flip_needed_6j(b_l3,k_l3,X,k_j3,b_j3,1,d6j_lj3) - if x6j_3 == 0.0; continue;end - cgs = dcgm0[get_nkey3(k_l12,X,b_l12)] * dcgm0[get_nkey3(k_l3,X,b_l3)] * hat(k_l12)*hat(k_l3) + x6j_1 = call_d6j_nond(k_l12,b_l12,X,b_j12,k_j12,b_s12,d6j_int) + x6j_2 = call_d6j(b_j12*2,k_j12*2,X*2,k_j3,b_j3,dJ123,d6j_lj) + x6j_3 = call_d6j(b_l3*2,k_l3*2,X*2,k_j3,b_j3,1,d6j_lj) + cgs = call_dcgm0(k_l12,X,b_l12,dcgm0) *call_dcgm0(k_l3,X,b_l3,dcgm0) * hat(k_l12)*hat(k_l3) + tsum = (-1)^X * hat(X)^2 * x6j_1 * x6j_2* x6j_3 * cgs * integ_dict[X] X6js += tsum end @@ -961,20 +940,19 @@ function ope_JacobiHO_nonlocal(params3NF,coeffD,inner_integ::inner_integ_nonloca if b_l12 != 0; return 0.0;end if abs(b_l3-k_l3) > 2; return 0.0; end if !tri_check(b_j12,k_j12,1); return 0.0;end - tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_lj) if tdot == 0.0; return 0.0; end d6j_int = params3NF.dWS.d6j_int - d6j_lj3 = params3NF.dWS.d6j_lj3 - d6j_dot = params3NF.dWS.d6j_dot - d9j = params3NF.dWS.d9j + d6j_lj = params3NF.dWS.d6j_lj + d9j_lsj = params3NF.dWS.d9j_lsj dcgm0 = params3NF.dWS.dcgm0 hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) phase = (-1)^(b_n12+b_n3+k_n12+k_n3 + (dJ123-b_j3+b_l3+k_l3)/2 + b_l3 - b_t12 - k_t12) - w6js = d6j_dot[1][get_nkey2(b_j12,k_j12)] - w6js *= flip_needed_6j(b_j12,k_j12,1,k_j3,b_j3,dJ123,d6j_lj3) + w6js = call_d6j(b_j12*2,k_j12*2,1*2,1,1,1,d6j_lj) + w6js *= call_d6j(b_j12*2,k_j12*2,1*2,k_j3,b_j3,dJ123,d6j_lj) if w6js == 0.0; println("w6js0");return 0.0;end e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E @@ -989,24 +967,15 @@ function ope_JacobiHO_nonlocal(params3NF,coeffD,inner_integ::inner_integ_nonloca ret = 0.0 for K = 0:2:2 if !tri_check(b_l3,k_l3,K);continue;end - key1 = get_nkey3(K,1,1) - key2 = get_nkey2(b_l3,b_j3) - key3 = get_nkey3(k_l3,1,k_j3) - K9j = d9j[key1][key2][key3] - Kfac = hat(K) * dcgm0[get_nkey3(1,1,K)] * K9j + K9j = call_d9j_lsj(K*2,1*2,1*2,b_l3*2,1,b_j3,k_l3*2,1,k_j3,d9j_lsj) + Kfac = hat(K) * call_dcgm0(1,1,K,dcgm0) * K9j for K1=0:K K1fac =hat(K-K1) * sqrt(binomial(2*K+1,2*K1))* (-1)^(b_l3+K1) Xmin = max(abs(b_l3-K1),abs(k_l3-(K-K1))) Xmax = min(b_l3+K1,k_l3+K-K1) for X = Xmin:Xmax - key1 = 0 - if k_l3 <= K-K1 - key1 = get_nkey_from_key6j(k_l3,K-K1,K1,b_l3,K) - else - key1 = get_nkey_from_key6j(K-K1,k_l3,b_l3,K1,K) - end - Xfac = hat(X)* hat(k_l3)*dcgm0[get_nkey3(K1,X,b_l3)] * dcgm0[get_nkey3(k_l3,K-K1,X)] - Xfac *= d6j_int[X+1][key1] + Xfac = hat(X)* hat(k_l3) * call_dcgm0(K1,X,b_l3,dcgm0) * call_dcgm0(k_l3,K-K1,X,dcgm0) # *dcgm0[get_nkey3(K1,X,b_l3)] * dcgm0[get_nkey3(k_l3,K-K1,X)] + Xfac *= call_d6j_nond(k_l3,K-K1,X,K1,b_l3,K,d6j_int) #d6j_int[X+1][key1] integ = dict_integ[get_nkey3(K,K1,X)] ret += Kfac * K1fac * Xfac * integ end @@ -1025,18 +994,17 @@ function ope_JacobiHO_local(params3NF,coeffD,inner_integ::inner_integ_local,bra: dJ123 = bra.dJ3; dT123 = bra.dT3 k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J if b_s12 == k_s12 ==0; return 0.0;end - tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_lj) if tdot == 0.0; return 0.0; end d6j_int = params3NF.dWS.d6j_int - d6j_lj3 = params3NF.dWS.d6j_lj3 - d6j_dot = params3NF.dWS.d6j_dot - d9j = params3NF.dWS.d9j + d6j_lj = params3NF.dWS.d6j_lj d9j_int = params3NF.dWS.d9j_int + d9j_lsj = params3NF.dWS.d9j_lsj dcgm0 = params3NF.dWS.dcgm0 hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2)*hat(b_s12)*hat(k_s12) * hat(k_l12)*hat(k_l3) - phase6j = (-1)^((dJ123-b_j3)/2 +b_s12+k_j12) * d6j_dot[1][get_nkey2(b_s12,k_s12)] + phase6j = (-1)^((dJ123-b_j3)/2 +b_s12+k_j12) * call_d6j(b_s12*2,k_s12*2,2,1,1,1,d6j_lj) #d6j_dot[1][get_nkey2(b_s12,k_s12)] e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E e1p= ket.e1 ; e2p= ket.e2; Eket = ket.E @@ -1049,39 +1017,27 @@ function ope_JacobiHO_local(params3NF,coeffD,inner_integ::inner_integ_local,bra: ret = 0.0 for K = 0:2:2 - Kfac = hat(K) * (-1)^(K/2) * dcgm0[get_nkey3(1,1,K)] + Kfac = hat(K) * (-1)^(K/2) * call_dcgm0(1,1,K,dcgm0) for V = abs(b_l12-k_l12):b_l12+k_l12 - Vfac = (-1)^(V+k_l12) * hat(b_l12) * dcgm0[get_nkey3(b_l12,k_l12,V)] + Vfac = (-1)^(V+k_l12) * hat(b_l12) * call_dcgm0(b_l12,k_l12,V,dcgm0) Xmin = max(abs(K-V),abs(b_l3-k_l3)) Xmax = min(K+V,b_l3+k_l3) for X = Xmin:Xmax - Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K,V)] * dcgm0[get_nkey3(X,k_l3,b_l3)] + Xfac = hat(X)^2 * call_dcgm0(X,K,V,dcgm0) * call_dcgm0(X,k_l3,b_l3,dcgm0) Zmin = max(max(max(abs(X-1),abs(V-1)),abs(b_j12-k_j12)),abs(div(b_j3-k_j3,2))) Zmax = min(min(min(V+1,X+1),b_j12+k_j12),div(b_j3+k_j3,2)) integ = dict_integ[get_nkey2(K,X)] for Z = Zmin:Zmax - z6j1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) + z6j1 = call_d6j(b_j12*2,k_j12*2,Z*2,k_j3,b_j3,dJ123,d6j_lj) if z6j1 == 0.0;continue;end - tkey = -1 - if V <= 1 - tkey = get_nkey_from_key6j(V,1,1,X,K) - else - tkey = get_nkey_from_key6j(1,V,X,1,K) - end - z6j2 = d6j_int[Z+1][tkey] - if z6j2 ==0.0; continue;end - key1 = get_nkey3(X,1,Z) - key2 = get_nkey2(b_l3,b_j3) - key3 = get_nkey3(k_l3,1,k_j3) - z9j2 = d9j[key1][key2][key3] + z6j2 = call_d6j_nond(V,1,Z,1,X,K,d6j_int) + if z6j2 ==0.0; continue;end - key1 = get_nkey3(b_l12,b_s12,b_j12) - key2 = get_nkey3(k_l12,k_s12,k_j12) - key3 = get_nkey3(V,1,Z) - z9j1 = d9j_int[key1][key2][key3] + z9j2 = call_d9j_lsj(X*2,1*2,Z*2,b_l3*2,1,b_j3,k_l3*2,1,k_j3,d9j_lsj) + z9j1 = call_d9j_int_notdoubled(V,1,Z,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) Zfac = hat(Z)^2 * z6j1 * z6j2 * z9j1 *z9j2 @@ -1099,7 +1055,7 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k dJ123 = bra.dJ3; dT123 = bra.dT3 k_n12=ket.n; k_l12=ket.l; k_s12=ket.s; k_j12=ket.j; k_t12=ket.t; k_n3=ket.N; k_l3=ket.L; k_j3 = ket.J if b_s12 == k_s12 ==0; return 0.0;end - tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_dot) + tdot = IsospinDot(b_t12,k_t12,dT123,params3NF.dWS.d6j_lj) if tdot == 0.0; return 0.0; end Mpi_fm = mean(mpis) / hc @@ -1108,20 +1064,18 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k coeff_c4 = - 216 * gA2 / (4*(Fpi/hc)^4) * LECs.dLECs["c4_NNLO"] * hc2 / 1000.0 d6j_int = params3NF.dWS.d6j_int - d6j_lj3 = params3NF.dWS.d6j_lj3 - d6j_dot = params3NF.dWS.d6j_dot - d9j = params3NF.dWS.d9j + d6j_lj = params3NF.dWS.d6j_lj + + d9j_lsj = params3NF.dWS.d9j_lsj d9j_int = params3NF.dWS.d9j_int dcgm0 = params3NF.dWS.dcgm0 hats = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2)*hat(b_s12)*hat(k_s12) * hat(k_l12)*hat(k_l3) - s6j = d6j_dot[1][get_nkey2(b_s12,k_s12)] + s6j = call_d6j(b_s12*2,k_s12*2,1*2,1,1,1,d6j_lj) phase6j = (-1)^((dJ123-b_j3)/2 +b_s12+k_j12) - key1 = get_nkey3(1,1,1) - key2 = get_nkey2(k_t12,1) - key3 = get_nkey3(b_t12,1,1) - rac_9jc4= d9j[key1][key2][key3] / d6j_dot[1][get_nkey2(b_t12,k_t12)] + rac_9j = call_d9j_lsj(2,2,2,k_t12*2,1,1,b_t12*2,1,1,d9j_lsj) + rac_9jc4= rac_9j / call_d6j(b_t12*2,k_t12*2,2,1,1,1,d6j_lj) e1 = bra.e1 ; e2 = bra.e2; Ebra = bra.E e1p= ket.e1 ; e2p= ket.e2; Eket = ket.E @@ -1131,13 +1085,12 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k keyket = get_nkey4(k_n12,k_l12,k_n3,k_l3) dict_c1 = inner_integ.integ_c1[Ekey][e4key][keybra][keyket] dict_c34= inner_integ.integ_c34[Ekey][e4key][keybra][keyket] - ret_c1 = ret_c3 = ret_c4 = 0.0 for V = abs(b_l12-k_l12):b_l12+k_l12 - Vfac = hat(V) * dcgm0[get_nkey3(V,k_l12,b_l12)] + Vfac = hat(V) * call_dcgm0(V,k_l12,b_l12,dcgm0) if Vfac == 0.0; continue;end for R = abs(b_l3-k_l3):b_l3+k_l3 - Rfac = hat(R) * dcgm0[get_nkey3(R,k_l3,b_l3)] + Rfac = hat(R) * call_dcgm0(R,k_l3,b_l3,dcgm0) if Rfac == 0.0; continue;end ## c1 term if s6j != 0.0 @@ -1146,70 +1099,23 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k for Y = Ymin:Ymax if !tri_check(R,1,Y);continue;end if !tri_check(b_j3/2,k_j3/2,Y);continue;end - key1 = get_nkey3(b_l12,b_s12,b_j12) - key2 = get_nkey3(k_l12,k_s12,k_j12) - key3 = get_nkey3(V,1,Y) - V9j = d9j_int[key1][key2][key3] - - key1 = get_nkey3(R,1,Y) - key2 = get_nkey2(b_l3,b_j3) - key3 = get_nkey3(k_l3,1,k_j3) - R9j = d9j[key1][key2][key3] - - y6j = flip_needed_6j(b_j12,k_j12,Y,k_j3,b_j3,dJ123,d6j_lj3) + V9j = call_d9j_int_notdoubled(V,1,Y,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) + R9j = call_d9j_lsj(R*2,1*2,Y*2,b_l3*2,1,b_j3,k_l3*2,1,k_j3,d9j_lsj) + y6j = call_d6j(b_j12*2,k_j12*2,Y*2,k_j3,b_j3,dJ123,d6j_lj) if y6j == 0.0;continue;end - - Yfac = (-1)^Y * hat(Y) * dcgm0[get_nkey3(Y,1,V)] * V9j * R9j *y6j - + Yfac = (-1)^Y * hat(Y) * call_dcgm0(Y,1,V,dcgm0) * V9j * R9j *y6j if Yfac == 0.0; continue;end - # if debug - # Yfac_debug = (-1)^Y * hat(Y) * clebschgordan(Y,0,1,0,V,0) - # Yfac_debug *= wigner9j(b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,V,1,Y) - # Yfac_debug *= wigner9j(b_l3,1/2,b_j3/2,k_l3,1/2,k_j3/2,R,1,Y) - # Yfac_debug *= wigner6j(Float64,b_j12,k_j12,Y,k_j3/2,b_j3/2,dJ123/2) - # @assert abs(Yfac-Yfac_debug) < 1.e-8 "Yfac error $Yfac $Yfac_debug" - # end - for K3 = 0:1 K3fac = sqrt(binomial(3,2*K3)) * hat(1-K3) Xmin = max(abs(K3-Y),abs(R+K3-1)) Xmax = min(K3+Y,R+1-K3) for X = Xmin:Xmax - Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,1-K3,R)] - tkey = -1 - if Y <= X - tkey = get_nkey_from_key6j(Y,X,1-K3,1,R) - else - tkey = get_nkey_from_key6j(X,Y,1,1-K3,R) - end - Xfac *= d6j_int[K3+1][tkey] - - # if debug - # Xfac_debug = hat(X)^2 * clebschgordan(Float64,X,0,K3,0,Y,0) * clebschgordan(Float64,X,0,1-K3,0,R,0) - # Xfac_debug *= wigner6j(Float64,Y,X,K3,1-K3,1,R) - # @assert abs(Xfac-Xfac_debug) < 1.e-8 "Xfac err $Xfac $Xfac_debug" - # end - + Xfac = hat(X)^2 * call_dcgm0(X,K3,Y,dcgm0) * call_dcgm0(X,1-K3,R,dcgm0) + Xfac *= call_d6j_nond(Y,X,K3,1-K3,1,R,d6j_int) integ = dict_c1[get_nkey2(K3,X)] tsum = Vfac * Rfac * Yfac * K3fac * Xfac * integ ret_c1 += tsum - - # if K3 == 1 && tsum != 0.0 - # Vfac_debug = hat(V) * dcgm0[get_nkey3(V,k_l12,b_l12)] - # Rfac_debug = hat(R) * dcgm0[get_nkey3(R,k_l3,b_l3)] * R9j - # Yfac_debug = (-1)^Y * hat(Y) * dcgm0[get_nkey3(Y,1,V)] * V9j *y6j - # Xfac_debug = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,1-K3,R)] - - # # println("V ",@sprintf("%3i",V)," R",@sprintf("%3i",R)," Y",@sprintf("%3i",Y), - # # " K3",@sprintf("%3i",K3), - # # " Vfac",@sprintf("%12.5e",Vfac_debug), - # # " Rfac",@sprintf("%12.5e",Rfac_debug), - # # " Yfac",@sprintf("%12.5e",Yfac_debug), - # # " Xfac",@sprintf("%12.5e",Xfac_debug), - # # " over",@sprintf("%12.5e",integ)) - # end - end end end @@ -1225,53 +1131,19 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k for Y = Ymin:Ymax if !tri_check(K1,V,Y); continue;end if !tri_check(K2,R,Y); continue;end - K12fac = (-1)^((K1+K2)/2) * hat(K1) * hat(K2) * dcgm0[get_nkey3(1,1,K1)] * dcgm0[get_nkey3(1,1,K2)] - - Yfac = hat(Y) * dcgm0[get_nkey3(Y,K1,V)] - Zmin = max(abs(Y-1),max(abs(V-1),max(abs(R-1),max(abs(b_j12-k_j12),div(abs(b_j3-k_j3),2))))) - Zmax = min(Y+1,min(V+1,min(R+1,min(b_j12+k_j12,div(b_j3+k_j3,2))))) + K12fac = (-1)^((K1+K2)/2) * hat(K1) * hat(K2) * call_dcgm0(1,1,K1,dcgm0) * call_dcgm0(1,1,K2,dcgm0) + Yfac = hat(Y) * call_dcgm0(Y,K1,V,dcgm0) + Zmin = max(abs(Y-1),abs(V-1),abs(R-1),abs(b_j12-k_j12),div(abs(b_j3-k_j3),2)) + Zmax = min( Y+1, V+1, R+1, b_j12+k_j12,div(b_j3+k_j3,2)) for Z = Zmin:Zmax Zfac = hat(Z)^2 * (-1)^Z - - key1 = get_nkey3(R,1,Z) - key2 = get_nkey2(b_l3,b_j3) - key3 = get_nkey3(k_l3,1,k_j3) - R9j = d9j[key1][key2][key3] - - # try - # Z6j_1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) - # catch - # println("z6j_1\n{ $b_j12 $k_j12 $Z\n $k_j3/2 $b_j3/2 $dJ123/2") - # end - Z6j_1 = flip_needed_6j(b_j12,k_j12,Z,k_j3,b_j3,dJ123,d6j_lj3) + R9j = call_d9j_lsj(R*2,1*2,Z*2,b_l3*2,1,b_j3,k_l3*2,1,k_j3,d9j_lsj) + + Z6j_1 = call_d6j(b_j12*2,k_j12*2,Z*2,k_j3,b_j3,dJ123,d6j_lj) if Z6j_1 == 0.0;continue;end - - tkey = -1 - if Z <= 1 - tkey = get_nkey_from_key6j(Z,1,K2,R,1) - else - tkey = get_nkey_from_key6j(1,Z,R,K2,1) - end - # try - # Z6j_2 = d6j_int[Y+1][tkey] - # catch - # println("z6j_2\n{ $Z 1 $Y\n$K2 $R 1") - # end - Z6j_2 = d6j_int[Y+1][tkey] - - - tkey = -1 - if Z <= 1 - tkey = get_nkey_from_key6j(Z,1,K1,V,1) - else - tkey = get_nkey_from_key6j(1,Z,V,K1,1) - end - zc3_6j = d6j_int[Y+1][tkey] - - key1 = get_nkey3(b_l12,b_s12,b_j12) - key2 = get_nkey3(k_l12,k_s12,k_j12) - key3 = get_nkey3(V,1,Z) - zc3_9j = d9j_int[key1][key2][key3] + Z6j_2 = call_d6j_nond(Z,1,Y,K2,R,1,d6j_int) + zc3_6j = call_d6j_nond(Z,1,Y,K1,V,1,d6j_int) + zc3_9j = call_d9j_int_notdoubled(V,1,Z,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) Z_c4 = Zfac * R9j * Z6j_1 * Z6j_2 Z_c3 = Z_c4 * zc3_9j * zc3_6j @@ -1284,24 +1156,10 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k for X = Xmin:Xmax if !tri_check(X,K3,Y);continue;end if !tri_check(X,K2-K3,R);continue;end - - Xfac = hat(X)^2 * dcgm0[get_nkey3(X,K3,Y)] * dcgm0[get_nkey3(X,K2-K3,R)] - tkey = -1 - if Y <= X - tkey = get_nkey_from_key6j(Y,X,K2-K3,K2,R) - else - tkey = get_nkey_from_key6j(X,Y,K2,K2-K3,R) - end - Xfac *= d6j_int[K3+1][tkey] - - # try - # integ = dict_c34[get_nkey4(K1,K2,K3,X)] - # catch - # println("K1 $K1 K2 $K2 K3 $K3 X $X Y $Y") - # println("keys ",keys(dict_c34)) - # end + Xfac = hat(X)^2 * call_dcgm0(X,K3,Y,dcgm0) * call_dcgm0(X,K2-K3,R,dcgm0) + Xfac *= call_d6j_nond(Y,K2,R,K2-K3,X,K3,d6j_int) + if Xfac == 0.0; continue;end integ = dict_c34[get_nkey4(K1,K2,K3,X)] - ret_c3 += c3fac * K12fac * Vfac * Rfac * Yfac * Z_c3 * K3fac * Xfac * integ for K4 = 0:2 @@ -1309,27 +1167,10 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k if !tri_check(K4,V,Z);continue;end if !tri_check(K4,K1,1);continue;end K4fac = hat(K4)^2 - key1 = get_nkey3(b_l12,b_s12,b_j12) - key2 = get_nkey3(k_l12,k_s12,k_j12) - key3 = get_nkey3(V,K4,Z) - K4fac *= d9j_int[key1][key2][key3] - - key1 = get_nkey3(K4,1,1) - key2 = get_nkey2(b_s12,1) - key3 = get_nkey3(k_s12,1,1) - K4fac *= d9j[key1][key2][key3] - - tkey = -1 - if Z <= 1 - tkey = get_nkey_from_key6j(Z,1,K1,V,K4) - else - tkey = get_nkey_from_key6j(1,Z,V,K1,K4) - end - K4fac *= d6j_int[Y+1][tkey] - - tkey = get_nkey_from_key6j(1,1,1,K4,K1) - K4fac *= d6j_int[1+1][tkey] - + K4fac *= call_d9j_int_notdoubled(V,K4,Z,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) + K4fac *= call_d9j_lsj(K4*2,1*2,1*2,b_s12*2,1,1,k_s12*2,1,1,d9j_lsj) + K4fac *= call_d6j_nond(Z,1,Y,K1,V,K4,d6j_int) + K4fac *= call_d6j_nond(1,1,1,1,K4,K1,d6j_int) ret_c4 += c4fac * K12fac * Vfac * Rfac * Yfac * Xfac* Z_c4 * K3fac * K4fac* integ end end @@ -1340,21 +1181,8 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k end end end - - if ret_c1 != 0.0 - hatc1 = hat(b_j12)*hat(k_j12)*hat(b_j3/2)*hat(k_j3/2) - s6j_c1 = s6j * hat(b_s12)*hat(k_s12) - - # println("Idot ",@sprintf("%12.5f", tdot), - # " s6j ", @sprintf("%12.5f", s6j_c1), - # " hats ", @sprintf("%12.5f", hatc1), - # " vsum1 ", @sprintf("%12.5e", ret_c1), - # "coeff ", @sprintf("%12.5f", coeff_c1/LECs.dLECs["c1_NNLO"])) - # #exit() - end - v_c1 = coeff_c1 * tdot *hats * phase6j * s6j * ret_c1 v_c3 = coeff_c3 * tdot *hats * phase6j * ret_c3 v_c4 = coeff_c4 * tdot *hats * phase6j * ret_c4 return v_c1 + v_c3 + v_c4 -end \ No newline at end of file +end diff --git a/src/chiEFTint/threebodyforce.jl b/src/chiEFTint/threebodyforce.jl index 8eecdb57..c78d972a 100644 --- a/src/chiEFTint/threebodyforce.jl +++ b/src/chiEFTint/threebodyforce.jl @@ -21,6 +21,16 @@ struct dWS3n ninej_stuff::nine_j_stuff end +struct dWS3N + dtri::Dict{Int64,Float64} + dcgm0::Dict{Int64,Float64} + d6j_int::Dict{Int64,Float64} + d6j_lj::Dict{Int64,Float64} + d9j_int::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} + d9j_lsj::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} + dictHOB::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} +end + struct mesh_3NF ps::Vector{Float64} wps::Vector{Float64} @@ -47,7 +57,8 @@ struct params3b rmax3::Float64 meshpoints::mesh_3NF LECs::LECs - dWS::dWS3n + dWS::dWS3N + main_basis::String regulator::String end @@ -85,53 +96,47 @@ struct ket_JacobiHO E::Int64 end -function get_ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3) - e1 = 2*n+l - e2 = 2*N+L - Eket = e1+e2 - return ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3,e1,e2,Eket) -end - -function test3NF(;target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"],fn_params="optional_parameters.jl") - to = TimerOutput() - io = select_io(false,"",[]) - paramsNN = init_chiEFTparams(;io=io,fn_params=fn_params) - LECs = read_LECs(paramsNN.pottype) - - ### parameters (to be included in params) +function dev_param3NF() TFrenorm = false - - main_basis="Jacobi" #K.Hebeler - main_basis="JacobiHO" #P.Navratil - + main_basis="Jacobi" #K.Hebeler + main_basis="JacobiHO" #P.Navratil regulator = "nonlocal" regulator = "local" - Np = Nq = 10 #25 Nangle = 10 #25 pmax3 = 10.0 rmax3 = 10.0 - e3max = 8 - L3max = 0 # (notused now) - N3max = 8 # to be 40? + e3max = 4 + N3max = 10 # to be 40? j3max = 9 # said to be sufficient, but can be e3max*2 + 3 - J12max = 7 + L3max = min(N3max,div(j3max-1,2)) + J12max = 2*j3max chiorder3b = 2 # NNLO - Lambda3NF = 400.0 + Lambda3NF = 400 LambdaChi = 700.0 + return Np,Nq,Nangle,e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,main_basis,regulator +end - @timeit to "precalc WignerSymbols" dWS = prep_dWS3n(paramsNN,e3max,N3max,J12max,j3max,to) - meshpoints = make_3b_mesh_mats(pmax3,Np,Nq,Nangle) - params3N = params3b(e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,regulator) +function get_ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3) + e1 = 2*n+l + e2 = 2*N+L + Eket = e1+e2 + return ket_JacobiHO(n,l,s,j,t,N,L,J,dJ3,dT3,e1,e2,Eket) +end - if main_basis == "Jacobi" # K.Hebeler type +function test3NF(;param_str="dev",target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"],fn_params="optional_parameters.jl") + to = TimerOutput() + io = select_io(false,"",[]) + paramsNN = init_chiEFTparams(;io=io,fn_params=fn_params) + LECs = read_LECs(paramsNN.pottype) + params3N = get_params3N(param_str,paramsNN,LECs,to) + if params3N.main_basis == "Jacobi" # K.Hebeler type Calc_3NF_in_Jacobi_coordinate(params3N,LECs,to) - elseif main_basis == "JacobiHO" # P.Navratil type + elseif params3N.main_basis == "JacobiHO" # P.Navratil type Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) else @error "main_basis=$main_basis is not supported" end - show(to, allocations = true,compact = false);println("") end @@ -143,173 +148,37 @@ function make_3b_mesh_mats(pmax3,Np,Nq,Nangle) return mesh_3NF(ps,wps,qs,wqs,pqs,wpqs,us,wus) end -""" - prep_dWS3n(e3max,N3max) - - to prepare Wigner symbols (CG/6j/9j) for three body force - Note: - * only j1 <= j2 case is considered for 6j symbols {j1 j2 j12;j3 J j23} - * PrecalcHOB is called in this function -""" -function prep_dWS3n(paramsNN,e3max,N3max,J12max,j3max,to) - dcgm0 = Dict{Int64,Float64}() - dtri = Dict{Vector{Int64},Float64}() - d6j_hfspin = Dict{Int64,Float64}() - d9j = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() - d9j_int = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() - @timeit to "trinomial&cgm0" begin - #(l1,0,l2,0|l,0) type CG coeff., which appear in HOBs and PW 3NF matrix elements - lmax = 2*N3max - for l = 0:lmax - for l1 = 0:lmax - for l2 = 0:lmax - key = [l1,l2,l] - dtri[key] = trinomial(l1,l2,l) - end - end - end - for l = 0:lmax - for l1 = 0:lmax - for l2 = abs(l-l1):l+l1 - if !tri_check(l1,l2,l);continue;end - tkey = get_nkey3(l1,l2,l) - dcgm0[tkey] = clebschgordan(Float64,l1,0,l2,0,l,0) - end - end - end - end - # coupling of spin 1/2 three particle (used for S12,S123,T12,T123) - s3 = 1//2 - for s12=0:1 - for s45=0:1 - smin = max(abs(s12-s3),abs(s45-s3)) - smax = min(s12+s3,s45+s3) - for S = smin:smax - key = get_nkey3(s12,2*S,s45) - d6j_hfspin[key] = wigner6j(Float64,1//2,1//2,s12,1//2,S,s45) - end - end - end - L12max = N3max*2 - @timeit to "9j" for l12 = 0:L12max - for s12 = 0:1 - for j12 = abs(l12-s12):l12+s12 - nkey1 = Int(get_nkey3(l12,s12,j12)) - if get(d9j,nkey1,nothing) == nothing; d9j[nkey1]=Dict{Int64,Dict{Int64,Float64}}();end - for l3 = 0:N3max - ds3 = 1 - for dj3 = abs(2*l3-ds3):2:2*l3+ds3 - j3 = dj3//2 - nkey2 = Int(get_nkey2(l3,dj3)) - if get(d9j[nkey1],nkey2,nothing) == nothing; d9j[nkey1][nkey2]=Dict{Int64,Float64}();end - for Lam = abs(l12-l3):l12+l3 - if !tri_check(Lam,l12,l3);continue;end - for dS = abs(2*s12-ds3):2:2*s12+ds3 - S = dS//2 - if !tri_check(S,s12,s3);continue;end - for dJ = abs(2*j12-dj3):2:2*j12+dj3 - J = dJ //2 - if !tri_check(J,j12,j3);continue;end - t9j = wigner9j(l12,s12,j12,l3,s3,j3,Lam,S,J) - nkey3 = Int(get_nkey3(Lam,dS,dJ)) - if get(d9j[nkey1][nkey2],nkey3,nothing) == nothing; d9j[nkey1][nkey2][nkey3]=0.0;end - d9j[nkey1][nkey2][nkey3] = t9j - end - end - end - end - end - end - end - end - @timeit to "9jint" begin - for l = 0:N3max - for s = 0:1 - for j = abs(l-s):l+s - key1 = get_nkey3(l,s,j) - d9j_int[key1] = Dict{Int64,Dict{Int64,Float64}}() - for lp = 0:N3max - for sp = 0:1 - for jp = abs(lp-sp):lp+sp - key2 = get_nkey3(lp,sp,jp) - d9j_int[key1][key2] = Dict{Int64,Float64}() - for V = abs(l-lp):l+lp - for Z = abs(V-1):V+1 - for S = abs(s-sp):s+sp - key3 = get_nkey3(V,S,Z) - t9j = wigner9j(l,s,j,lp,sp,jp,V,S,Z) - d9j_int[key1][key2][key3] = t9j - end - end - end - end - end - end - end - end - end +function get_params3N(param_str,paramsNN,LECs,to;io=stdout) + Np,Nq,Nangle,e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,main_basis,regulator = dev_param3NF() + if param_str != "dev" + @error "param_str = $paramstr is not supported now" end - @timeit to "6jsymbols" begin - Jmax = 2*N3max - int_jmax = 2*N3max - d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] - d6j_lj3 = Dict{Int64,Dict{Int64,Float64}}() - for totJ = 0:Jmax - tdict = d6j_int[totJ+1] - for j1 = 0:int_jmax - for j2 = j1:int_jmax - if !tri_check(j1,j2,totJ);continue;end - # integer-only part - for Jp = 0:Jmax - for j3 = 0:int_jmax - if !tri_check(j2,j3,Jp);continue;end - for j4 = 0:int_jmax - if !tri_check(j3,j4,totJ);continue;end - if !tri_check(j1,j4,Jp);continue;end - t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) - nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) - tdict[nkey] = t6j - end - end - end - # 3-integer + 3-half-integer part{j1,j2,totJ; J3',J3,J123} - key_int = get_nkey3(j1,j2,totJ) - d6j_lj3[key_int] = Dict{Int64,Float64}() - for J3p = 1:2:Jmax*2 - for J3 = 1:2:Jmax*2 - if !tri_check(J3p//2,J3//2,totJ);continue;end - for J123 = 1:2:j3max - if !tri_check(j1,J3//2,J123//2);continue;end - t6j = wigner6j(Float64,j1,j2,totJ,J3p//2,J3//2,J123//2) - nkey = get_nkey3(J3p,J3,J123) - d6j_lj3[key_int][nkey] = t6j - end - end - end - end - end - end - # {t(12) t'(12) T'=1: 1/2 1/2 T123(S123)} - d6j_dot = Dict{Int64,Dict{Int64,Float64}}() - Tp = 1 - for T = 1:2:3 - d6j_dot[T] = Dict{Int64,Float64}() - tdict = d6j_dot[T] - for t = 0:1 - for tp = 0:1 - t6j = wigner6j(Float64,t,tp,Tp,1//2,1//2,T//2) - tkey = get_nkey2(t,tp) - tdict[tkey] = t6j - end - end - end - end - keycg = [ zeros(Float64,3) for i=1:nthreads()] - key6j = zeros(Float64,3);key9j = zeros(Float64,8) - @timeit to "HOB" ninej_stuff = PreCalcHOB(paramsNN,d6j_int,to;emax_calc=e3max,mode3n=true,N3max=N3max) - return dWS3n(dcgm0,d6j_hfspin,d6j_int,d6j_dot,d6j_lj3,d9j,d9j_int,dtri,keycg,key6j,key9j,ninej_stuff) -end + dWS = prep_dWS3N(N3max,J12max,j3max,to) + + meshpoints = make_3b_mesh_mats(pmax3,Np,Nq,Nangle) + return params3b(e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,main_basis,regulator) +end + +function overwrite3NFparams(fn,e3max_in,N3max_in,L3max_in,j3max_in,J12max_in,hw_in,chiorder3b_in,Lambda3NF_in,LambdaChi_in,TFrenorm_in,pmax3_in,rmax3_in) + e3max_r = e3max_in + if @isdefined(e3max); e3max_r = e3max; end + N3max_r = N3max_in + if @isdefined(e3max); _r = e3max; end + + L3max_r = L3max_in + j3max_r = j3max_in + J12max_r = J12max_in + hw_r = hw_in + chiorder3b_r = chiorder3b_in + Lambda3NF_r = Lambda3NF_in + LambdaChi_r = LambdaChi_in + TFrenorm_r = TFrenorm_in + pmax3_r = pmax3_in + rmax3_r = rmax3_in + + return e3max_r,N3max_r,L3max_r,j3max_r,J12max_r,hw_r,chiorder3b_r,Lambda3NF_r,LambdaChi_r,TFrenorm_r,pmax3_r,rmax3_r +end """ overwrite_key6!(s12,S,s45,key) @@ -331,39 +200,36 @@ function anti_op_isospin(params::params3b, n12,l12,s12,j12,t12,n3,l3,j3, n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot, to) - dWS = params.dWS - dict_9jHOB = dWS.ninej_stuff.dict9j_HOB - tkeys = dWS.ninej_stuff.tkeys9j - ex = 0.0 if (2 * n12 + l12 + 2 * n3 + l3 != 2 * n45 + l45 + 2 * n6 + l6);return 0.0;end + + ex = 0.0 + d6j = params.dWS.d6j_lj + d9j = params.dWS.d9j_lsj + dictHOB = params.dWS.dictHOB + s_min = max(abs(2*s12 -1), abs(2*s45 -1)) s_max = min(2*s12+1, 2*s45+1) - X6 = dWS.d6j_hfspin; key6 = dWS.key6j; X9 = dWS.d9j + hit = 0 for stot = s_min:2:s_max #Note: stot is already doubled - tkey9j = tkeys[threadid()] lambda_min = max(abs(l12-l3),abs(l45-l6),div(abs(jtot-stot),2)) lambda_max = min(l12+l3, l45+l6, div(jtot+stot,2)) - for lambda = lambda_min:lambda_max + for lambda = lambda_min:lambda_max tmp = sqrt((2*j12+1)*(j3+1)*(2*lambda+1)*(stot+1)) tmp *= sqrt((2*j45+1)*(j6+1)*(2*lambda+1)*(stot+1)) tmp *= sqrt((2*s12+1)*(2*s45+1)) - nkey1 = Int(get_nkey3(l12,s12,j12)) - nkey2 = Int(get_nkey2(l3,j3)) - nkey3 = Int(get_nkey3(lambda,stot,jtot)) - tmp *= X9[nkey1][nkey2][nkey3] + tmp *= call_d9j_lsj(l12*2,s12*2,j12*2,l3*2,1,j3,2*lambda,stot,jtot,d9j) if tmp == 0.0; continue;end - nkey1 = get_nkey3(l45,s45,j45) - nkey2 = get_nkey2(l6,j6) - nkey3 = get_nkey3(lambda,stot,jtot) - tmp *= X9[nkey1][nkey2][nkey3] - tmp *= X6[get_nkey3(s12,stot,s45)] - tmp *= HObracket(n12, l12, n3, l3, n45, l45, n6, l6, lambda, 1.0/3.0,dWS,tkey9j,dict_9jHOB,to) + tmp *= call_d9j_lsj(l45*2,s45*2,j45*2,l6*2,1,j6,2*lambda,stot,jtot,d9j) + t6j = call_d6j(1,1,s12*2,1,stot,s45*2,d6j) + tmp *= t6j + tmp *= get_dictHOB(n12, l12, n3, l3, n45, l45, n6, l6, lambda, dictHOB) ex += tmp + hit += 1 end end tmp = (-1.0)^(s12 + t12 + s45 + t45) tmp *= sqrt((2*t12+1)*(2*t45+1)) - tmp *= X6[get_nkey3(t12,ttot,t45)] + tmp *= call_d6j(1,1,t12*2,1,ttot,t45*2,d6j) ex *= tmp anti = - 2.0 * ex / 3.0 if (n12 == n45 && l12 == l45 && s12 == s45 && j12 == j45 && @@ -406,11 +272,11 @@ end ! P.Navratil Few Body Syst. (2007) 41:117-140 式(14)に関連する表式が現れる ! <τ2・τ3> = 6 (-1)^(t+t'+T+1/2) *wigner6j(t,t',1,1/2,1/2,1/2) * wigner6j(t,t',1,1/2,1/2,T) """ -function IsospinDot(t_ij::Int,t_kl::Int,dT::Int,dict6j) +function IsospinDot(t_ij::Int,t_kl::Int,dT::Int,d6j) fac = 6.0 * (-1)^(t_ij + t_kl + (dT+1)//2 ) - tkey = get_nkey2(t_ij,t_kl) - w6j1 = dict6j[1][tkey] # T=1/2 - w6j2 = dict6j[dT][tkey] + if t_ij == t_kl == 0; return 0.0;end + w6j1 = call_d6j(t_ij*2,t_kl*2,2,1,1,1,d6j) + w6j2 = call_d6j(t_ij*2,t_kl*2,2,1,1,dT,d6j) r = fac * w6j1 * w6j2 * hat(t_ij) * hat(t_kl) return r end diff --git a/src/chiEFTint/valence.jl b/src/chiEFTint/valence.jl index fabd65ec..13997460 100644 --- a/src/chiEFTint/valence.jl +++ b/src/chiEFTint/valence.jl @@ -164,7 +164,7 @@ function NLOvs(chiEFTobj,dLECs,vs,xr,wr,xrP,wrP,Rnl,RNL, fac34 = 12.0*pi *hat(Jrel) * hat(Jrelp) * hat(Lp) fac34 *= clebschgordan(Float64,Lp,0,1,0,L,0) fac34 *= wigner6j(Float64,Jrel,L,Jtot,Lp,Jrelp,1) - fac34 *= wigner9j(Float64,1,1,1,ell,S,Jrel,ellp,Sp,Jrelp) + fac34 *= wigner9j(1,1,1,ell,S,Jrel,ellp,Sp,Jrelp) fac4 = fac34 fac3 = 2.0*sqrt(2.0) * fac34 fac3 *= (-1)^(L+Jtot+Jrelp+Sp+1) diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index ec67c02a..6d2c25ca 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -83,7 +83,7 @@ struct `Chan2bD` - `dict_ch_idx_from_ket::Vector{Vector{Dict{Vector{Int64},Vector{Vector{Int64}}}}}` dict to get [ch,idx], having array structure [pnrank(=1/2/3)][J+1], `key`=ket - `dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}}` dict to get idx from ket, having array structure [ch] """ -struct Chan2bD +struct chan2bD Chan2b::Vector{chan2b} dict_ch_JPT::Dict{Vector{Int64},VdictCh} dict_ch_idx_from_ket::Vector{Vector{Dict{Vector{Int64},Vector{Vector{Int64}}}}} @@ -321,11 +321,13 @@ end struct `dWS2n`, Wigner symbols used in PreCalcHOB # Fields - `dtri::Dict{Vector{Int64},Float64}` dict for trinomial -- `dcgm0::Dict{Int64,Float64}` dict for special CG coefficients -- `keycg::Vector{Vector{Int64}}` array of key for cg +- `dcgm0::Dict{Int64,Float64}` dict for special CG coefficients (l0l'0|L0) """ struct dWS2n - dtri::Dict{Vector{Int64},Float64} + dtri::Dict{Int64,Float64} dcgm0::Dict{Int64,Float64} - keycg::Vector{Vector{Int64}} + d6j_int::Dict{Int64,Float64} + d6j_lj::Dict{Int64,Float64} + d9j_lsj::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} + dictHOB::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} end \ No newline at end of file diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 39a09686..6d3c9525 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -82,7 +82,7 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false, end """ - HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=stdout) + HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;io=stdout) Calculate 2nd order correction to HF energy ```math @@ -118,7 +118,8 @@ E^{(3)}= Ref. Many-Body Methods in Chemistry and Physics by Isaiah Shavitt and Rodney J. Bartlett (2009, Cambridge Molecular Science). More details can be found in e.g. Dr. thesis by A.Tichai (2017, TU Darmstadt). """ -function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;verbose=false,io=io) +function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;verbose=false,io=io) + d6j_lj = dWS.d6j_lj p_sps = modelspace.p_sps n_sps = modelspace.n_sps sps = modelspace.sps @@ -197,7 +198,6 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to for totJ = Jmin:Jmax if tri_check(ja,jj,totJ*2)==false;continue;end Jfac = (2.0*totJ+1.0) - tdict6j = dict6j[totJ+1] ehole = e1b[i]+e1b[j] prty_ij = (-1)^(li+lj) for b in allps @@ -207,7 +207,7 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to if (-1)^(la+lb) != prty_ij;continue;end if tri_check(ji,jb,totJ*2)==false;continue;end keych[1] = tz_a + tz_b; keych[2] = (-1)^(la+lb) - v1 = vPandya(a,b,i,j,ja,jb,ji,jj,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v1 = vPandya(a,b,i,j,ja,jb,ji,jj,totJ,dict_2b_ch,d6j_lj,Gamma,keych) if v1 == 0.0;continue;end v1 = v1 / (ehole - e1b[a] - e1b[b]) for k in allhs @@ -223,10 +223,10 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to jc = oc.j if tri_check(jk,jc,totJ*2)==false;continue;end keych[1] = tz_i + tz_c; keych[2] = prty_kb # prty_ic - v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,d6j_lj,Gamma,keych) if v2==0.0;continue;end keych[1] = tz_k + tz_j; keych[2] = (-1)^(lk+lj) - v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,d6j_lj,Gamma,keych) v3 = v3 / (e1b[k] + e1b[j] -e1b[a] -e1b[c]) Etmp += Jfac * v1 * v2 * v3 end @@ -246,12 +246,8 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to return EMP3 end -function get_intkey_2(a,b;ofst=1000) - return ofst*a + b -end - """ - vPandya(a,b,c,d,ja,jb,jc,jd,totJ,dict_2b_ch,tdict6j,Gamma,keych,key6j,keyab;verbose=false) + vPandya(a,b,c,d,ja,jb,jc,jd,totJ,dict_2b_ch,d6j_lj,Gamma,keych,key6j,keyab;verbose=false) returns generalized Pandya transformed matrix element: ```math @@ -262,20 +258,21 @@ j_a & j_j & J \\\\ j_i & j_d & J' V^{J'}_{abij} ``` """ -function vPandya(a,b,c,d,ja,jb,jc,jd,totJ,dict_2b_ch,tdict6j,Gamma,keych;verbose=false) +function vPandya(a,b,c,d,ja,jb,jc,jd,totJ,dict_2b_ch,d6j_lj,Gamma,keych;verbose=false) Jmin = div(max(abs(ja-jb),abs(jc-jd)),2) Jmax = div(min(ja+jb,jc+jd),2) - nkeyab = get_intkey_2(a,b); nkeycd = get_intkey_2(c,d) + nkeyab = get_nkey2(a,b); nkeycd = get_nkey2(c,d) + if a > b # this can happen only when Tz=0 now - nkeyab = get_intkey_2(b,a) + nkeyab = get_nkey2(b,a) end if c > d # this can happen only when Tz=0 now - nkeycd = get_intkey_2(d,c) + nkeycd = get_nkey2(d,c) end v = 0.0 @inbounds for Jp = Jmin:Jmax if Jp % 2 == 1 && (a==b || c==d);continue;end - nkey = get_nkey_from_key6j(ja,jd,jc,jb,Jp); t6j = tdict6j[nkey] + t6j = call_d6j(ja,jd,totJ*2,jc,jb,Jp*2,d6j_lj) if t6j == 0.0; continue;end keych[3] = Jp vch = dict_2b_ch[keych].Vch; vdict = dict_2b_ch[keych].Vdict diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index be47ff13..0cf92a20 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -568,7 +568,7 @@ function def_chan2b(binfo,dicts,sps) if a > b;ta=b;tb=a;end if !([ta,tb] in kets) push!(kets,[ta,tb]) - nkey_ab = get_intkey_2(ta,tb) + nkey_ab = get_nkey2(ta,tb) vdict[nkey_ab] = length(kets) end end @@ -576,7 +576,7 @@ function def_chan2b(binfo,dicts,sps) nchan += 1 kets = sort(kets) for (ik,ket) in enumerate(kets) - intkey = get_intkey_2(ket[1],ket[2]) + intkey = get_nkey2(ket[1],ket[2]) vdict[intkey] = ik end push!(Chan2b, chan2b(Tz,prty,J,kets)) @@ -601,9 +601,7 @@ function def_chan2b(binfo,dicts,sps) intkey = get_nkey_from_abcdarr(tkey) for JV in tdict[intkey] tJ = JV[1] - #v = JV[3] + JV[4] /Anum + JV[5] * Anum - v = JV[3] + JV[4] + JV[5] /Anum + JV[6] * Anum - + v = JV[3] + JV[4] + JV[5] /Anum + JV[6] * Anum if Int(tJ) != J;continue;end vmat[i,j] = vmat[j,i] = v end @@ -631,7 +629,7 @@ function def_chan2b(binfo,dicts,sps) target2[ket] = idx end end - return Chan2bD(Chan2b,dict_2b_ch,dict_ch_idx_from_ket,dict_idx_from_chket),Gamma,maxnpq,V2b + return chan2bD(Chan2b,dict_2b_ch,dict_ch_idx_from_ket,dict_idx_from_chket),Gamma,maxnpq,V2b end """ diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index f3d2f81c..03ae2243 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -22,8 +22,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) chiEFTparams = init_chiEFTparams(;io=nothing) HFdata = prepHFdata(nucs,ref,["E"],corenuc) - @timeit to "PreCalc 6j" dict6j,d6j_nabla,d6j_int = PreCalc6j(emax_calc) - @timeit to "PreCalc 9j&HOBs" d9j,HOBs = PreCalcHOB(chiEFTparams,d6j_int,to;emax_calc=emax_calc) + @timeit to "prep dWS2n" dWS = prep_dWS2n(chiEFTparams,to) @timeit to "read" begin TF = occursin(".bin",sntf) tfunc = ifelse(TF,readsnt_bin,readsnt) @@ -39,7 +38,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show VCM = InitOp(Chan1b,Chan2bD.Chan2b) E0cm = 1.5 * BetaCM * hw if BetaCM !=0.0 - Calculate_RCM(binfo,Chan1b,Chan2bD.Chan2b,sps,VCM,d9j,HOBs,to;non0_ij=false) + Calculate_RCM(binfo,Chan1b,Chan2bD.Chan2b,sps,VCM,dWS,to;non0_ij=false) fac_HCM = 0.5 * BetaCM * Mm * hw^2 / (hc^2) aOp!(VCM,fac_HCM) aOp1_p_bOp2!(VCM,HCM,1.0,0.0) @@ -71,16 +70,16 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show addHCM1b!(Hamil,HCM,A) addHCM1b!(Hamil,TCM) @timeit to "HF" begin - HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io,E0cm=E0cm) + HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode) if return_obj; return IMSRGobj;end else if "Rp2" in Operators @timeit to "Rp2" begin Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dWS,MatOp,to;io=io) end end if return_obj; return HFobj;end @@ -92,11 +91,10 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show end """ - hf_main_mem(chiEFTobj,nucs,dict_TM,dict6j,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core") + hf_main_mem(chiEFTobj,nucs,dict_TM,dWS,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core") "without I/O" version of `hf_main` """ -function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core",io=stdout) - dict6j = chiEFTobj.dict6j +function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,dWS,HFdata,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core",io=stdout) emax = chiEFTobj.params.emax hw = chiEFTobj.params.hw sntf = chiEFTobj.params.fn_tbme @@ -122,10 +120,10 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,d9j,HOBs,HFdata,to; update_2b!(binfo,sps,Hamil,dictTBMEs,Chan2bD,dicts) dictTBMEs = dictsnt.dictTBMEs end - HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;verbose=verbose,io=io) + HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io) if "Rp2" in Operators Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to;io=io) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dWS,MatOp,to;io=io) end end return true @@ -610,13 +608,13 @@ function get_space_chs(sps,Chan2b) end """ - getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n,e1b_p,e1b_n,Cp,Cn,V2,Chan1b,Chan2b::tChan2b,Gamma,maxnpq,dict_2b_ch,dict6j,to) where{tChan2b <: Vector{chan2b}} + getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n,e1b_p,e1b_n,Cp,Cn,V2,Chan1b,Chan2b::tChan2b,Gamma,maxnpq,dict_2b_ch,dWS,to) where{tChan2b <: Vector{chan2b}} obtain spherical HF solution and calc. MBPT correction (upto 2nd&3rd order) to g.s. energy """ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, e1b_p,e1b_n,Cp,Cn,V2,Chan1b,Chan2b::tChan2b,Gamma,maxnpq, - dict_2b_ch,dict6j,to;io=stdout) where{tChan2b <: Vector{chan2b}} + dict_2b_ch,dWS,to;io=stdout) where{tChan2b <: Vector{chan2b}} ## Calc. f (1-body term) fp = Cp' * (h_p*Cp); fn = Cn' *(h_n*Cn) # equiv to vals_p/n make_symmetric!(fp); make_symmetric!(fn) @@ -628,7 +626,7 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, ## Calc. Gamma (2bchanel matrix element) calc_Gamma!(Gamma,sps,Cp,Cn,V2,Chan2b,maxnpq) EMP2 = HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;io=io) - EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to;io=io) + EMP3 = HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;io=io) exists = get(ame2020data,binfo.nuc.cnuc,false) Eexp = 0.0 if exists==false @@ -648,7 +646,7 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, end """ - hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to;itnum=100,verbose=false,HFtol=1.e-14,inttype="snt") + hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;itnum=100,verbose=false,HFtol=1.e-14,inttype="snt") solve HF equation @@ -657,8 +655,8 @@ This function returns object with HamiltonianNormalOrdered (HNO) struct type, wh - `fp/fn::Matrix{Float64}` one-body int. - `Gamma:: Vector{Matrix{Float64}}` two-body int. """ -function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dict6j,to; - itnum=300,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) +function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to; + itnum=300,verbose=false,HFtol=1.e-9,io=stdout,E0cm=0.0) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT dim1b = div(length(sps),2) mat1b = zeros(Float64,dim1b,dim1b) @@ -711,7 +709,7 @@ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,max end ## HNO: get normal-ordered Hamiltonian E0 = EHFs[1][1] - E0cm - HFobj = getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n,e1b_p,e1b_n,Cp,Cn,V2,Chan1b,Chan2b,Gamma,maxnpq,dict_2b_ch,dict6j,to;io=io) + HFobj = getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n,e1b_p,e1b_n,Cp,Cn,V2,Chan1b,Chan2b,Gamma,maxnpq,dict_2b_ch,dWS,to;io=io) return HFobj end diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 6ba7f6cd..a0e2d7a0 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -125,12 +125,12 @@ function CalculateTCM!(Op,binfo,Chan1b,Chan2b,sps) end """ - Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,d9j,HOBs,to;non0_cm=true,non0_ij=true) + Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,dWS,to;non0_cm=true,non0_ij=true) calculate ``R_{CM}`` term Note that rirj term is also included here to avoid redundancy. """ -function Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,d9j,HOBs,to;non0_cm=true,non0_ij=true) +function Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,dWS,to;non0_cm=true,non0_ij=true) b2 = hc2 / (Mm * binfo.hw) A = binfo.nuc.A; Z = binfo.nuc.Z ## one-body part @@ -169,7 +169,7 @@ function Calculate_RCM(binfo,Chan1b,Chan2b,sps,Op_Rp2,d9j,HOBs,to;non0_cm=true,n bra = kets[ib] for ik = ib:npq ket = kets[ik] - r1r2 = calc_single_r1r2(bra,ket,sps,J,d9j,HOBs,b2,to) + r1r2 = calc_single_r1r2(bra,ket,sps,J,dWS,b2,to) ## RCM term if non0_cm tRCM = 2.0 * r1r2/(A^2) @@ -257,7 +257,7 @@ function Calculate_SOterm(binfo,Chan1b,HFobj,Op_Rp2) end """ - Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=true,verbose=false) + Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfmbptlevel=true,verbose=false) Calculate expectation value of Rp2 and its HFMBPT corrections. @@ -265,7 +265,8 @@ Details about HFMBPT correction can be found in Many-Body Methods in Chemistry and Physics by Isaiah Shavitt and Rodney J. Bartlett (2009, Cambridge Molecular Science) or Appendix in [T. Miyagi et al., Phys. Rev. C 105, 0143022 (2022)](https://doi.org/10.1103/PhysRevC.105.014302). """ -function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=true,verbose=false) +function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfmbptlevel=true,verbose=false) + d6j_lj = dWS.d6j_lj MS = HFobj.modelspace; sps = MS.sps p_sps = MS.p_sps; Cp = HFobj.Cp; e1b_p = HFobj.e1b_p; occ_p = MS.occ_p n_sps = MS.n_sps; Cn = HFobj.Cn; e1b_n = HFobj.e1b_n; occ_n = MS.occ_n @@ -493,7 +494,6 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; for totJ = Jmin:Jmax if tri_check(ja,jj,totJ*2)==false;continue;end Jfac = (2.0*totJ+1.0) - tdict6j = dict6j[totJ+1] ehole = e1b[i] +e1b[j] prty_ij = (-1)^(li+lj) for b in allps @@ -503,7 +503,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; if (-1)^(la+lb) != prty_ij;continue;end if tri_check(ji,jb,totJ*2)==false;continue;end keych[1] = tz_a + tz_b; keych[2] = (-1)^(la+lb) - v1 = vPandya(a,b,i,j,ja,jb,ji,jj,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v1 = vPandya(a,b,i,j,ja,jb,ji,jj,totJ,dict_2b_ch,d6j_lj,Gamma,keych) if v1 == 0.0;continue;end v1 = v1 / (ehole - e1b[a] - e1b[b]) for k in allhs @@ -517,19 +517,19 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; if tri_check(jk,jc,totJ*2)==false;continue;end # S9 term O123 = Gamma/Gamma/Omats keych[1] = tz_i + tz_c; keych[2] = prty_kb # prty_ic - v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,d6j_lj,Gamma,keych) if v2!=0.0 keych[1] = tz_k + tz_j; keych[2] = (-1)^(lk+lj) - v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,tdict6j,Omats,keych) + v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,d6j_lj,Omats,keych) v3 = v3 / (e1b[k] + e1b[j] -e1b[a] -e1b[c]) S9tmp += - Jfac * v1 * v2 * v3 end # S12 term O123 = Gamma/Omats/Gamma keych[1] = tz_i + tz_c; keych[2] = prty_kb # prty_ic - v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,tdict6j,Omats,keych) + v2 = vPandya(i,c,k,b,ji,jc,jk,jb,totJ,dict_2b_ch,d6j_lj,Omats,keych) if v2!=0.0 keych[1] = tz_k + tz_j; keych[2] = (-1)^(lk+lj) - v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,tdict6j,Gamma,keych) + v3 = vPandya(k,j,a,c,jk,jj,ja,jc,totJ,dict_2b_ch,d6j_lj,Gamma,keych) v3 = v3 / (e1b[k] + e1b[j] -e1b[a] -e1b[c]) S12tmp += - Jfac * v1 * v2 * v3 end @@ -557,17 +557,14 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; end """ - calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) + calc_single_r1r2(bra,ket,sps,J,dWS,b2,to) Calc ```` for a given 2b-channel. - `bra`: c&d: s.p.s. (n,l,j,tz) -- `dictWS`: dict of WignerSymobls -- `d9j`: 9j-symbols (array of J->S and key=[la,ja,lb,jb,L]) """ -function calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) +function calc_single_r1r2(bra,ket,sps,J,dWS,b2,to) r1r2 = 0.0 - dict9j = dict_9j_2n[J+1] oa = sps[bra[1]]; ob = sps[bra[2]] oc = sps[ket[1]]; od = sps[ket[2]] na = oa.n; la = oa.l; ja = oa.j; tza = oa.tz @@ -577,17 +574,17 @@ function calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) fab = 2*na + la + 2*nb + lb fcd = 2*nc + lc + 2*nd + ld + d9j_lsj = dWS.d9j_lsj + dictHOB = dWS.dictHOB for Sab = 0:1 Scd = Sab - tdict9j_ab = dict9j[Sab+1][div(ja,2)+1][la+1][div(jb,2)+1][lb+1] - tdict9j_cd = dict9j[Scd+1][div(jc,2)+1][lc+1][div(jd,2)+1][ld+1] for Lab = abs(la-lb):la+lb if !tri_check(Lab,Sab,J);continue;end - njab = tdict9j_ab[Lab+1] + njab = call_d9j_lsj(la*2,lb*2,Lab*2,1,1,Sab*2,ja,jb,J*2,d9j_lsj) njab *= sqrt( (2*Lab+1) *(2*Sab+1) * (ja+1) * (jb+1)) if njab == 0.0; continue;end Lcd = Lab - njcd = tdict9j_cd[Lcd+1] + njcd = call_d9j_lsj(lc*2,ld*2,Lcd*2,1,1,Scd*2,jc,jd,J*2,d9j_lsj) njcd *= sqrt( (2*Lcd+1) *(2*Scd+1) * (jc+1) * (jd+1) ) if njcd == 0.0; continue; end for N_ab = 0:div(fab,2) @@ -599,35 +596,13 @@ function calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) if asymm_factor == 0.0; continue;end lam_cd = lam_ab n_ab = div(fab - 2*N_ab-Lam_ab -lam_ab,2) # determined by energy conservation - ##To get HOB(N_ab,Lam_ab,n_ab,lam_ab,na,la,nb,lb,Lab) - mosh_ab = 0.0 - if (2*N_ab+Lam_ab > 2*n_ab+lam_ab) && (2*na+la > 2*nb+lb) - phase = (-1)^(Lam_ab+lb) - nkey1 = get_nkey_from_key6j(n_ab,N_ab,lam_ab,Lam_ab,0) - nkey2 = get_nkey_from_key6j(Lab,nb,na,lb,0) - target = HOBs[nkey1][nkey2] - mosh_ab = target * phase - else - nkey1 = get_nkey_from_key6j(N_ab,n_ab,Lam_ab,lam_ab,0) - nkey2 = get_nkey_from_key6j(Lab,na,nb,la,0) - mosh_ab = HOBs[nkey1][nkey2] - end + mosh_ab = get_dictHOB(N_ab,Lam_ab,n_ab,lam_ab,na,la,nb,lb,Lab,dictHOB) if mosh_ab == 0.0;continue;end + for N_cd = max(0,N_ab-1):N_ab+1 n_cd = div(fcd-2*N_cd-Lam_cd-lam_cd,2) if n_cd < 0 || (n_ab!=n_cd && N_ab !=N_cd); continue;end - mosh_cd = 0.0 - if (2*N_cd+Lam_cd > 2*n_cd+lam_cd) && (2*nc+lc > 2*nd+ld) - phase = (-1)^(Lam_cd+ld) - nkey1 = get_nkey_from_key6j(n_cd,N_cd,lam_cd,Lam_cd,0) - nkey2 = get_nkey_from_key6j(Lcd,nd,nc,ld,0) - target = HOBs[nkey1][nkey2] - mosh_cd = target * phase - else - nkey1 = get_nkey_from_key6j(N_cd,n_cd,Lam_cd,lam_cd,0) - nkey2 = get_nkey_from_key6j(Lcd,nc,nd,lc,0) - mosh_cd = HOBs[nkey1][nkey2] - end + mosh_cd = get_dictHOB(N_cd,Lam_cd,n_cd,lam_cd,nc,lc,nd,ld,Lcd,dictHOB) if mosh_cd == 0.0; continue;end r2cm = 0.0;r2rel = 0.0 if n_ab == n_cd @@ -664,7 +639,7 @@ function calc_single_r1r2(bra,ket,sps,J,dict_9j_2n,HOBs,b2,to) end """ - Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,to;hfmbptlevel=true) + Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dWS,dict_2b_ch,to;hfmbptlevel=true) To calculate squared point proton radius and its MBPT correction. The squared point proton radius is related to the charge radius as follows @@ -675,20 +650,20 @@ R^2_{ch} = R^2_p + \\langle r^2_p \\rangle + \\frac{N}{Z} \\langle r^2_n \\rangl where ``\\langle r^2_p \\rangle = 0.769 \\mathrm{fm}^2``, ``\\langle r^2_n \\rangle = -0.116 \\mathrm{fm}^2``, `` \\frac{3}{4m^2_p c^4} =0.033\\mathrm{fm}^2`` is the so-called Darwin-Foldy term, and the last term is Spin-Orbit correction term. """ -function Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=true) - Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dict_9j_2n,HOBs,to) +function Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dWS,dict_2b_ch,MatOp,to;hfmbptlevel=true) + Calculate_RCM(binfo,Chan1b,Chan2b,HFobj.modelspace.sps,Op_Rp2,dWS,to) Calculate_intR2p(binfo,Chan1b,HFobj,Op_Rp2) Calculate_SOterm(binfo,Chan1b,HFobj,Op_Rp2) - Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to;hfmbptlevel=hfmbptlevel) + Rp,Rp_PT = Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfmbptlevel=hfmbptlevel) return Rp,Rp_PT end """ - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,to) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dWS,to) function to evaluate charge radii with HFMBPT """ -function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6j,MatOp,to;io=stdout) +function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dWS,MatOp,to;io=stdout) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -696,7 +671,7 @@ function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6 DF = 0.033 Rp2 = 0.8775^2 Rn2 = -0.1149 - Rpp,Rp_MP = Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to) + Rpp,Rp_MP = Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dWS,dict_2b_ch,MatOp,to) Rch2 = Rpp + Rp2 + N/Z *Rn2 + DF Rch = NaN try @@ -720,11 +695,11 @@ function eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict6 end """ - eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n,HOBs,dictMono,dict6j,to) + eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,to) evaluate charge radii with IMSRG. """ -function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n,HOBs,dictMono,dict6j,MatOp,to) +function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -732,7 +707,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n DF = 0.033; Rp2 = 0.8775^2; Rn2 = -0.1149 Op_Rp2 = InitOp(Chan1b,Chan2b) ## HF level - Rpp,Rp_PT = Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_9j_2n,HOBs,dict_2b_ch,dict6j,MatOp,to) + Rpp,Rp_PT = Calculate_Rp(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dWS,dict_2b_ch,MatOp,to) getNormalOrderedO(HFobj,Op_Rp2,Chan1b,Chan2bD,to;firstNO=true) Rpp_HF = Op_Rp2.zerobody[1] Rch2_HF = Rpp_HF + Rp2 + N/Z *Rn2 + DF @@ -751,7 +726,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n nwritten = IMSRGobj.n_written_omega[1] for i = 1:nwritten read_omega_bin!(binfo,Chan2b,i,tOmega) - BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) + BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) end From 7924783213fb2d082e97e3bcbd07a6285be6be6c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 24 Jan 2023 10:40:46 +0900 Subject: [PATCH 228/269] calibration fixed --- Project.toml | 2 +- src/chiEFTint/calibration.jl | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/Project.toml b/Project.toml index 5775bd30..5b814fe7 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.2.5" +version = "0.3.0" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index 3ee43984..d99b4477 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -20,7 +20,7 @@ function caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj, updateLECs_in_chiEFTobj!(chiEFTobj,OPTobj.targetLECs,OPTobj.params) end else - mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io;Operators=Operators) + mpi_hfmbpt(itnum,chiEFTobj,OPTobj,dWS,nucs,HFdata,to,io;Operators=Operators) MPI.Finalize() end return nothing @@ -513,7 +513,7 @@ function gz(a=2.0) return (((a-1)*rand() +1)^2) / a end -function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; +function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,dWS,nucs,HFdata,to,io; Operators=["Rp2"],rank_master=0,writesnt=false,debug=false) LECs = chiEFTobj.LECs.vals; idxLECs = chiEFTobj.LECs.idxs; dLECs = chiEFTobj.LECs.dLECs myrank = MPI.Comm_rank(MPI.COMM_WORLD) @@ -540,7 +540,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=false) if !debug - hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) + hf_main_mem(chiEFTobj,nucs,dicts_tbme,dWS,HFdata,to;Operators=Operators,io=io) end eval_HFMBPT(it,OPTobj,HFdata,0.1,1.0;io=io,debug=debug) print_vec("it = "*@sprintf("%8i",it),OPTobj.params,io) @@ -575,7 +575,7 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; add_V12mom!(chiEFTobj.V12mom,chiEFTobj.V12mom_2n3n) dicts_tbme = TMtrans(chiEFTobj,dWS,to;writesnt=false) if !debug - hf_main_mem(chiEFTobj,nucs,dicts_tbme,d9j,HOBs,HFdata,to;Operators=Operators,io=io) + hf_main_mem(chiEFTobj,nucs,dicts_tbme,dWS,HFdata,to;Operators=Operators,io=io) end eval_HFMBPT(it,OPTobj,HFdata,0.1,1.0;io=io,debug=debug) logratio = 1.0 From 3712c30b637eaea8ba04766ed11bb1fdec4464dc Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 24 Jan 2023 10:57:30 +0900 Subject: [PATCH 229/269] test modified --- test/runtests.jl | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index 81b9ab19..d3666a5a 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -14,7 +14,7 @@ using Test sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" ## HF-MBPT from snt/snt.bin @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin - Eref = [1.477089, -5.801167, 0.393417] + Eref = [1.477089, -11.88582, -3.38988] HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] @testset "HF" begin @@ -36,17 +36,17 @@ using Test @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06623902-Es[1]) < 1.e-6 + @test abs(-17.12108879-Es[1]) < 1.e-6 end @testset "VSIMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-4.06623902 - Es[1]) < 1.e-6 + @test abs(-17.12108879 - Es[1]) < 1.e-6 end @testset "shell model calculation" begin vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) - @test ((-10.737-Ens[1])^2 + (-8.426 - Ens[2])^2) < 1.e-6 + @test ((-23.259-Ens[1])^2 + (-20.113 - Ens[2])^2) < 1.e-6 end end From 478af6d843974f92c048b0cb432dc5adbd803de4 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 24 Jan 2023 02:00:54 +0000 Subject: [PATCH 230/269] Update log_sample_script.txt --- example/log_sample_script.txt | 392 ++++++++++------------------------ 1 file changed, 113 insertions(+), 279 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 5b7a6d0c..1a593ed7 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,287 +1,121 @@ -@emax 4 hitCG 29351 dWS < 9.52 MB 9j(1430) < 2.51 MB HOB (5179) < 0.31 MB -target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) -EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 -EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 -E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 +size of dWS (jmax 9 e2max 8 J12max 9 Nnmax 20): + dtri 4.46 MB dcgm0 1.11 MB d6j_int 4.46 MB d6j_lj 0.28 MB + d9j_lsj 1.76 MB dictHOB 0.44 MB +size of dWS (jmax 9 e2max 8 J12max 9 Nnmax 20): + dtri 4.46 MB dcgm0 1.11 MB d6j_int 4.46 MB d6j_lj 0.28 MB + d9j_lsj 1.76 MB dictHOB 0.44 MB +target: O16 Ref. => Z=8 N=8 E: -136.1336 = E1b 353.97 + E2b -490.10 ( -56.25 -358.95 -74.90) +EMP2 -33.44661 1b -0.000 pp -2.747 pn -27.662 nn -3.037 +EMP3 -2.71877 pp -2.836 hh -3.255 ph 3.373 +E_HF -136.13359 E_MBPT(3) = -172.2990 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0 - 1 0.500 -150.64837608 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 8 0 - 2 1.000 -154.78704837 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 15 1 - 3 1.500 -156.02709506 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 21 2 - 4 2.000 -156.46234613 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 28 2 - 5 2.500 -156.63786069 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 33 3 - 6 3.000 -156.71754530 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 38 3 - 7 3.500 -156.75734646 5.883470e-02 1.223106e-01 2.655233e-02 3.554179e-02 44 3 - 8 4.000 -156.77877266 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 51 3 - 9 4.500 -156.79104487 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 58 3 - 10 5.000 -156.79848130 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 65 3 - 11 5.500 -156.80324376 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 72 3 - 12 6.000 -156.80646861 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 79 3 - 13 6.500 -156.80877531 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 86 3 - 14 7.000 -156.81051148 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 93 3 - 15 7.500 -156.81187738 1.158958e-01 1.823489e-01 5.439592e-03 9.749739e-03 100 3 - 16 8.000 -156.81299138 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 107 3 - 17 8.500 -156.81392516 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 113 3 - 18 9.000 -156.81472446 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 119 3 - 19 9.500 -156.81541870 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 125 3 - 20 10.000 -156.81602785 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 131 3 - 21 10.500 -156.81656616 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 137 3 - 22 11.000 -156.81704417 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 143 3 - 23 11.500 -156.81747008 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 149 3 - 24 12.000 -156.81785044 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 155 3 - 25 12.500 -156.81819068 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 161 3 - 26 13.000 -156.81849537 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 167 3 - 27 13.500 -156.81876844 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 173 3 - 28 14.000 -156.81901331 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 179 3 - 29 14.500 -156.81923299 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 185 3 - 30 15.000 -156.81943013 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 191 3 - 31 15.500 -156.81960708 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 197 3 - 32 16.000 -156.81976593 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 203 3 - 33 16.500 -156.81990857 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 209 3 - 34 17.000 -156.82003321 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 212 4 - 35 17.500 -156.82014503 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 215 4 - 36 18.000 -156.82024535 1.614168e-03 5.265407e-03 9.598945e-04 3.148470e-03 218 4 - 37 18.500 -156.82033536 2.094090e-03 6.839628e-03 9.078784e-04 2.982918e-03 222 4 - 38 19.000 -156.82041612 2.547996e-03 8.331069e-03 8.589724e-04 2.825941e-03 226 4 - 39 19.500 -156.82048858 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 230 4 - 40 20.000 -156.82055359 3.383857e-03 1.108256e-02 7.694673e-04 2.536064e-03 234 4 - 41 20.500 -156.82061192 3.768545e-03 1.235056e-02 7.284534e-04 2.402376e-03 238 4 - 42 21.000 -156.82066425 4.132725e-03 1.355172e-02 6.897020e-04 2.275686e-03 242 4 - 43 21.500 -156.82071120 4.477530e-03 1.468954e-02 6.530664e-04 2.155638e-03 246 4 - 44 22.000 -156.82075332 4.804017e-03 1.576733e-02 6.184151e-04 2.041891e-03 250 4 - 45 22.500 -156.82079111 5.113180e-03 1.678825e-02 5.856293e-04 1.934120e-03 254 4 - 46 23.000 -156.82082502 5.405952e-03 1.775529e-02 5.546002e-04 1.832017e-03 258 4 - 47 23.500 -156.82085544 5.683211e-03 1.867127e-02 5.252279e-04 1.735286e-03 262 4 - 48 24.000 -156.82088272 5.945786e-03 1.953889e-02 4.974198e-04 1.643648e-03 266 4 - 49 24.500 -156.82090721 6.194459e-03 2.036069e-02 4.710897e-04 1.556836e-03 270 4 - 50 25.000 -156.82092917 6.429969e-03 2.113909e-02 4.461570e-04 1.474599e-03 274 4 - 51 25.500 -156.82094887 6.653014e-03 2.187636e-02 4.225460e-04 1.396697e-03 278 4 - 52 26.000 -156.82096655 6.864257e-03 2.257469e-02 4.001858e-04 1.322902e-03 282 4 - 53 26.500 -156.82098240 7.064321e-03 2.323613e-02 3.790095e-04 1.253000e-03 286 4 - 54 27.000 -156.82099663 7.253799e-03 2.386261e-02 3.589540e-04 1.186785e-03 290 4 - 55 27.500 -156.82100939 7.433251e-03 2.445599e-02 3.399597e-04 1.124063e-03 294 4 - 56 28.000 -156.82102083 7.603207e-03 2.501800e-02 3.219703e-04 1.064652e-03 298 4 - 57 28.500 -156.82103110 7.764171e-03 2.555032e-02 3.049325e-04 1.008377e-03 302 4 - 58 29.000 -156.82104031 7.916617e-03 2.605449e-02 2.887961e-04 9.550725e-04 306 4 - 59 29.500 -156.82104858 8.060996e-03 2.653201e-02 2.735132e-04 9.045825e-04 310 4 - 60 30.000 -156.82105599 8.197735e-03 2.698429e-02 2.590387e-04 8.567587e-04 314 4 - 61 30.500 -156.82106264 8.327237e-03 2.741266e-02 2.453300e-04 8.114606e-04 318 4 - 62 31.000 -156.82106860 8.449887e-03 2.781838e-02 2.323465e-04 7.685551e-04 322 4 - 63 31.500 -156.82107395 8.566046e-03 2.820265e-02 2.200499e-04 7.279160e-04 326 4 - 64 32.000 -156.82107875 8.676057e-03 2.856660e-02 2.084039e-04 6.894239e-04 330 4 - 65 32.500 -156.82108306 8.780246e-03 2.891131e-02 1.973741e-04 6.529656e-04 334 4 - 66 33.000 -156.82108692 8.878922e-03 2.923778e-02 1.869279e-04 6.184337e-04 338 4 - 67 33.500 -156.82109039 8.972375e-03 2.954699e-02 1.770345e-04 5.857267e-04 342 4 - 68 34.000 -156.82109349 9.060881e-03 2.983985e-02 1.676646e-04 5.547482e-04 346 4 - 69 34.500 -156.82109628 9.144704e-03 3.011722e-02 1.587905e-04 5.254070e-04 350 4 - 70 35.000 -156.82109878 9.224090e-03 3.037991e-02 1.503861e-04 4.976166e-04 354 4 - 71 35.500 -156.82110102 9.299275e-03 3.062872e-02 1.424265e-04 4.712953e-04 358 4 - 72 36.000 -156.82110304 9.370480e-03 3.086436e-02 1.348881e-04 4.463655e-04 362 4 - 73 36.500 -156.82110484 9.437917e-03 3.108754e-02 1.277486e-04 4.227536e-04 366 4 - 74 37.000 -156.82110646 9.501784e-03 3.129891e-02 1.209870e-04 4.003901e-04 370 4 - 75 37.500 -156.82110791 9.562271e-03 3.149910e-02 1.145833e-04 3.792090e-04 374 4 - 76 38.000 -156.82110921 9.619556e-03 3.168870e-02 1.085185e-04 3.591479e-04 378 4 - 77 38.500 -156.82111038 9.673810e-03 3.186827e-02 1.027748e-04 3.401476e-04 382 4 - 78 39.000 -156.82111143 9.725191e-03 3.203834e-02 9.733497e-05 3.221521e-04 386 4 - 79 39.500 -156.82111237 9.773854e-03 3.219942e-02 9.218311e-05 3.051083e-04 390 4 - 80 40.000 -156.82111321 9.819941e-03 3.235197e-02 8.730393e-05 2.889658e-04 394 4 - 81 40.500 -156.82111397 9.863588e-03 3.249645e-02 8.268301e-05 2.736771e-04 398 4 - 82 41.000 -156.82111465 9.904925e-03 3.263328e-02 7.830666e-05 2.591970e-04 402 4 - 83 41.500 -156.82111526 9.944074e-03 3.276288e-02 7.416195e-05 2.454828e-04 406 4 - 84 42.000 -156.82111580 9.981152e-03 3.288562e-02 7.023663e-05 2.324940e-04 410 4 - 85 42.500 -156.82111629 1.001627e-02 3.300186e-02 6.651906e-05 2.201923e-04 414 4 - 86 43.000 -156.82111673 1.004952e-02 3.311196e-02 6.299827e-05 2.085413e-04 418 4 - 87 43.500 -156.82111712 1.008102e-02 3.321622e-02 5.966383e-05 1.975066e-04 422 4 - 88 44.000 -156.82111748 1.011085e-02 3.331498e-02 5.650589e-05 1.870556e-04 426 4 - 89 44.500 -156.82111779 1.013910e-02 3.340850e-02 5.351509e-05 1.771576e-04 430 4 - 90 45.000 -156.82111808 1.016585e-02 3.349708e-02 5.068260e-05 1.677831e-04 434 4 - 91 45.500 -156.82111833 1.019119e-02 3.358097e-02 4.800003e-05 1.589047e-04 438 4 - 92 46.000 -156.82111856 1.021519e-02 3.366042e-02 4.545945e-05 1.504959e-04 442 4 - 93 46.500 -156.82111877 1.023792e-02 3.373567e-02 4.305334e-05 1.425321e-04 446 4 - 94 47.000 -156.82111895 1.025944e-02 3.380693e-02 4.077458e-05 1.349895e-04 450 4 - 95 47.500 -156.82111912 1.027983e-02 3.387443e-02 3.861644e-05 1.278461e-04 454 4 - 96 48.000 -156.82111926 1.029913e-02 3.393835e-02 3.657253e-05 1.210806e-04 458 4 - 97 48.500 -156.82111940 1.031742e-02 3.399889e-02 3.463680e-05 1.146731e-04 462 4 - 98 49.000 -156.82111952 1.033473e-02 3.405622e-02 3.280352e-05 1.086046e-04 466 4 - 99 49.500 -156.82111962 1.035113e-02 3.411052e-02 3.106729e-05 1.028572e-04 470 4 - 100 50.000 -156.82111972 1.036667e-02 3.416195e-02 2.942295e-05 9.741394e-05 474 4 - 101 50.500 -156.82111980 1.038138e-02 3.421066e-02 2.786564e-05 9.225870e-05 478 4 - 102 51.000 -156.82111988 1.039531e-02 3.425679e-02 2.639076e-05 8.737624e-05 482 4 - 103 51.500 -156.82111995 1.040850e-02 3.430047e-02 2.499394e-05 8.275215e-05 486 4 - 104 52.000 -156.82112001 1.042100e-02 3.434185e-02 2.367106e-05 7.837274e-05 490 4 - 105 52.500 -156.82112007 1.043283e-02 3.438103e-02 2.241819e-05 7.422508e-05 494 4 - 106 53.000 -156.82112012 1.044404e-02 3.441815e-02 2.123164e-05 7.029690e-05 498 4 - 107 53.500 -156.82112016 1.045465e-02 3.445329e-02 2.010789e-05 6.657659e-05 502 4 - 108 54.000 -156.82112020 1.046471e-02 3.448658e-02 1.904361e-05 6.305315e-05 506 4 - 109 54.500 -156.82112024 1.047423e-02 3.451811e-02 1.803567e-05 5.971617e-05 510 4 - 110 55.000 -156.82112027 1.048324e-02 3.454796e-02 1.708108e-05 5.655578e-05 514 4 - 111 55.500 -156.82112030 1.049178e-02 3.457624e-02 1.617701e-05 5.356264e-05 518 4 - 112 56.000 -156.82112033 1.049987e-02 3.460302e-02 1.532080e-05 5.072789e-05 522 4 - 113 56.500 -156.82112035 1.050753e-02 3.462839e-02 1.450990e-05 4.804317e-05 526 4 - 114 57.000 -156.82112037 1.051479e-02 3.465241e-02 1.374192e-05 4.550052e-05 530 4 - 115 57.500 -156.82112039 1.052166e-02 3.467516e-02 1.301459e-05 4.309243e-05 534 4 - 116 58.000 -156.82112041 1.052816e-02 3.469670e-02 1.232576e-05 4.081178e-05 538 4 - 117 58.500 -156.82112042 1.053433e-02 3.471711e-02 1.167338e-05 3.865182e-05 542 4 - 118 59.000 -156.82112043 1.054016e-02 3.473643e-02 1.105553e-05 3.660618e-05 546 4 - 119 59.500 -156.82112045 1.054569e-02 3.475474e-02 1.047039e-05 3.466879e-05 550 4 - 120 60.000 -156.82112046 1.055092e-02 3.477207e-02 9.916213e-06 3.283394e-05 554 4 - 121 60.500 -156.82112047 1.055588e-02 3.478849e-02 9.391370e-06 3.109620e-05 558 4 - 122 61.000 -156.82112048 1.056058e-02 3.480404e-02 8.894306e-06 2.945042e-05 562 4 - 123 61.500 -156.82112048 1.056502e-02 3.481876e-02 8.423551e-06 2.789174e-05 566 4 - 124 62.000 -156.82112049 1.056923e-02 3.483271e-02 7.977711e-06 2.641555e-05 570 4 - 125 62.500 -156.82112050 1.057322e-02 3.484591e-02 7.555469e-06 2.501749e-05 574 4 - 126 63.000 -156.82112050 1.057700e-02 3.485842e-02 7.155576e-06 2.369342e-05 578 4 - 127 63.500 -156.82112051 1.058058e-02 3.487027e-02 6.776848e-06 2.243942e-05 582 4 - 128 64.000 -156.82112051 1.058397e-02 3.488149e-02 6.418165e-06 2.125180e-05 586 4 - 129 64.500 -156.82112052 1.058717e-02 3.489211e-02 6.078466e-06 2.012702e-05 590 4 - 130 65.000 -156.82112052 1.059021e-02 3.490218e-02 5.756747e-06 1.906178e-05 594 4 - 131 65.500 -156.82112052 1.059309e-02 3.491171e-02 5.452056e-06 1.805291e-05 598 4 - 132 66.000 -156.82112053 1.059582e-02 3.492073e-02 5.163492e-06 1.709744e-05 602 4 - 133 66.500 -156.82112053 1.059840e-02 3.492928e-02 4.890200e-06 1.619253e-05 606 4 - 134 67.000 -156.82112053 1.060084e-02 3.493738e-02 4.631374e-06 1.533552e-05 610 4 - 135 67.500 -156.82112053 1.060316e-02 3.494505e-02 4.386246e-06 1.452386e-05 614 4 - 136 68.000 -156.82112054 1.060535e-02 3.495231e-02 4.154093e-06 1.375517e-05 618 4 - 137 68.500 -156.82112054 1.060743e-02 3.495919e-02 3.934227e-06 1.302715e-05 622 4 - 138 69.000 -156.82112054 1.060940e-02 3.496570e-02 3.725998e-06 1.233767e-05 626 4 - 139 69.500 -156.82112054 1.061126e-02 3.497187e-02 3.528789e-06 1.168468e-05 630 4 - 140 70.000 -156.82112054 1.061302e-02 3.497771e-02 3.342019e-06 1.106625e-05 634 4 - 141 70.500 -156.82112054 1.061469e-02 3.498324e-02 3.165134e-06 1.048055e-05 638 4 - 142 71.000 -156.82112054 1.061628e-02 3.498848e-02 2.997611e-06 9.925846e-06 642 4 - 143 71.500 -156.82112054 1.061778e-02 3.499345e-02 2.838955e-06 9.400502e-06 646 4 - 144 72.000 -156.82112055 1.061919e-02 3.499815e-02 2.688696e-06 8.902963e-06 650 4 - 145 72.500 -156.82112055 1.062054e-02 3.500260e-02 2.546390e-06 8.431757e-06 654 4 - 146 73.000 -156.82112055 1.062181e-02 3.500681e-02 2.411616e-06 7.985491e-06 658 4 - 147 73.500 -156.82112055 1.062302e-02 3.501081e-02 2.283975e-06 7.562843e-06 662 4 - 148 74.000 -156.82112055 1.062416e-02 3.501459e-02 2.163090e-06 7.162565e-06 666 4 - 149 74.500 -156.82112055 1.062524e-02 3.501817e-02 2.048603e-06 6.783472e-06 670 4 - 150 75.000 -156.82112055 1.062626e-02 3.502156e-02 1.940175e-06 6.424443e-06 674 4 - 151 75.500 -156.82112055 1.062723e-02 3.502477e-02 1.837487e-06 6.084416e-06 678 4 - 152 76.000 -156.82112055 1.062815e-02 3.502782e-02 1.740233e-06 5.762386e-06 682 4 - 153 76.500 -156.82112055 1.062902e-02 3.503070e-02 1.648127e-06 5.457399e-06 686 4 - 154 77.000 -156.82112055 1.062985e-02 3.503343e-02 1.560896e-06 5.168555e-06 690 4 - 155 77.500 -156.82112055 1.063063e-02 3.503601e-02 1.478281e-06 4.894998e-06 694 4 - 156 78.000 -156.82112055 1.063137e-02 3.503846e-02 1.400040e-06 4.635920e-06 698 4 - 157 78.500 -156.82112055 1.063207e-02 3.504077e-02 1.325939e-06 4.390554e-06 702 4 - 158 79.000 -156.82112055 1.063273e-02 3.504297e-02 1.255760e-06 4.158174e-06 706 4 - 159 79.500 -156.82112055 1.063336e-02 3.504505e-02 1.189296e-06 3.938094e-06 710 4 - 160 80.000 -156.82112055 1.063395e-02 3.504702e-02 1.126350e-06 3.729662e-06 714 4 - 161 80.500 -156.82112055 1.063452e-02 3.504888e-02 1.066735e-06 3.532261e-06 718 4 - 162 81.000 -156.82112055 1.063505e-02 3.505065e-02 1.010275e-06 3.345308e-06 722 4 - 163 81.500 -156.82112055 1.063555e-02 3.505232e-02 9.568037e-07 3.168250e-06 726 4 - 164 82.000 -156.82112055 1.063603e-02 3.505391e-02 9.061625e-07 3.000563e-06 730 4 - 165 82.500 -156.82112055 1.063649e-02 3.505541e-02 8.582016e-07 2.841752e-06 734 4 - 166 83.000 -156.82112055 1.063691e-02 3.505683e-02 8.127791e-07 2.691346e-06 738 4 - 167 83.500 -156.82112055 1.063732e-02 3.505817e-02 7.697608e-07 2.548900e-06 742 4 - 168 84.000 -156.82112055 1.063771e-02 3.505945e-02 7.290193e-07 2.413994e-06 746 4 - 169 84.500 -156.82112055 1.063807e-02 3.506065e-02 6.904341e-07 2.286227e-06 750 4 - 170 85.000 -156.82112055 1.063842e-02 3.506180e-02 6.538912e-07 2.165224e-06 754 4 - 171 85.500 -156.82112055 1.063874e-02 3.506288e-02 6.192824e-07 2.050624e-06 758 4 - 172 86.000 -156.82112055 1.063905e-02 3.506390e-02 5.865053e-07 1.942090e-06 762 4 - 173 86.500 -156.82112055 1.063934e-02 3.506488e-02 5.554631e-07 1.839300e-06 766 4 - 174 87.000 -156.82112055 1.063962e-02 3.506580e-02 5.260638e-07 1.741951e-06 770 4 - 175 87.500 -156.82112055 1.063989e-02 3.506667e-02 4.982206e-07 1.649754e-06 774 4 - 176 88.000 -156.82112055 1.064013e-02 3.506749e-02 4.718510e-07 1.562437e-06 778 4 - 177 88.500 -156.82112055 1.064037e-02 3.506827e-02 4.468771e-07 1.479741e-06 782 4 - 178 89.000 -156.82112055 1.064059e-02 3.506901e-02 4.232250e-07 1.401423e-06 786 4 - 179 89.500 -156.82112055 1.064081e-02 3.506971e-02 4.008248e-07 1.327249e-06 790 4 - 180 90.000 -156.82112055 1.064101e-02 3.507038e-02 3.796102e-07 1.257001e-06 794 4 - 181 90.500 -156.82112055 1.064120e-02 3.507101e-02 3.595183e-07 1.190471e-06 798 4 - 182 91.000 -156.82112055 1.064138e-02 3.507160e-02 3.404899e-07 1.127463e-06 802 4 - 183 91.500 -156.82112055 1.064155e-02 3.507216e-02 3.224687e-07 1.067789e-06 806 4 - 184 92.000 -156.82112055 1.064171e-02 3.507270e-02 3.054012e-07 1.011274e-06 810 4 - 185 92.500 -156.82112055 1.064186e-02 3.507320e-02 2.892371e-07 9.577498e-07 814 4 - 186 93.000 -156.82112055 1.064200e-02 3.507368e-02 2.739285e-07 9.070586e-07 818 4 + 0 0.000 -136.13359383 0.000000e+00 0.000000e+00 1.545377e-16 1.819642e+00 0 0 + 1 0.500 -161.95398842 7.726887e-17 9.098212e-01 1.790484e-02 8.880241e-01 8 0 + 2 1.000 -169.00392847 8.952418e-03 4.440121e-01 1.878743e-02 5.269968e-01 15 1 + 3 1.500 -171.55271847 9.393713e-03 2.634984e-01 1.677310e-02 3.391104e-01 21 2 + 4 2.000 -172.61610272 8.386548e-03 1.695552e-01 1.454594e-02 2.298204e-01 27 3 + 5 2.500 -173.10689355 1.556802e-02 2.838896e-01 1.252511e-02 1.615441e-01 34 3 + 6 3.000 -173.35065303 6.262555e-03 8.077207e-02 1.070578e-02 1.165864e-01 39 4 + 7 3.500 -173.47831475 1.158339e-02 1.389003e-01 9.059899e-03 8.580998e-02 44 4 + 8 4.000 -173.54781386 1.604860e-02 1.814693e-01 7.584989e-03 6.410602e-02 50 4 + 9 4.500 -173.58674948 1.975296e-02 2.130604e-01 6.285549e-03 4.844386e-02 56 4 + 10 5.000 -173.60903911 2.279433e-02 2.367472e-01 5.161444e-03 3.693570e-02 62 4 + 11 5.500 -173.62201296 2.526857e-02 2.546522e-01 4.205150e-03 2.835796e-02 68 4 + 12 6.000 -173.62965217 2.102575e-03 1.417898e-02 3.399579e-03 2.188572e-02 72 5 + 13 6.500 -173.63419707 3.801145e-03 2.511537e-02 2.732974e-03 1.696243e-02 76 5 + 14 7.000 -173.63692238 5.164902e-03 3.358265e-02 2.186786e-03 1.319054e-02 80 5 + 15 7.500 -173.63856686 6.254180e-03 4.015785e-02 1.742897e-03 1.028436e-02 84 5 + 16 8.000 -173.63956416 7.120423e-03 4.527585e-02 1.384569e-03 8.035086e-03 88 5 + 17 8.500 -173.64017129 7.806746e-03 4.926714e-02 1.096920e-03 6.288016e-03 93 5 + 18 9.000 -173.64054223 8.348807e-03 5.238445e-02 8.670717e-04 4.927180e-03 98 5 + 19 9.500 -173.64076943 8.775781e-03 5.482215e-02 6.841127e-04 3.864814e-03 103 5 + 20 10.000 -173.64090889 9.111336e-03 5.673029e-02 5.389383e-04 3.033978e-03 108 5 + 21 10.500 -173.64099464 9.374532e-03 5.822513e-02 4.240466e-04 2.383296e-03 113 5 + 22 11.000 -173.64104744 9.580635e-03 5.939699e-02 3.333166e-04 1.873131e-03 118 5 + 23 11.500 -173.64108000 9.741804e-03 6.031617e-02 2.617936e-04 1.472779e-03 123 5 + 24 12.000 -173.64110009 9.867690e-03 6.103749e-02 2.054925e-04 1.158379e-03 128 5 + 25 12.500 -173.64111249 9.965923e-03 6.160378e-02 1.612248e-04 9.113372e-04 133 5 + 26 13.000 -173.64112016 1.004252e-02 6.204850e-02 1.264506e-04 7.171330e-04 138 5 + 27 13.500 -173.64112490 1.010220e-02 6.239787e-02 9.915366e-05 5.644097e-04 143 5 + 28 14.000 -173.64112784 1.014868e-02 6.267239e-02 7.773791e-05 4.442719e-04 148 5 + 29 14.500 -173.64112965 1.018487e-02 6.288816e-02 6.094310e-05 3.497448e-04 153 5 + 30 15.000 -173.64113078 1.021304e-02 6.305778e-02 4.777595e-05 2.753545e-04 158 5 + 31 15.500 -173.64113147 1.023496e-02 6.319114e-02 3.745484e-05 2.168024e-04 163 5 + 32 16.000 -173.64113190 1.025202e-02 6.329601e-02 2.936547e-05 1.707108e-04 168 5 + 33 16.500 -173.64113217 1.026529e-02 6.337850e-02 2.302553e-05 1.344243e-04 173 5 + 34 17.000 -173.64113233 1.027562e-02 6.344338e-02 1.805659e-05 1.058548e-04 178 5 + 35 17.500 -173.64113244 1.028366e-02 6.349442e-02 1.416194e-05 8.335973e-05 183 5 + 36 18.000 -173.64113250 1.028991e-02 6.353457e-02 1.110903e-05 6.564660e-05 188 5 + 37 18.500 -173.64113254 1.029479e-02 6.356617e-02 8.715645e-06 5.169830e-05 193 5 + 38 19.000 -173.64113256 1.029858e-02 6.359103e-02 6.839040e-06 4.071427e-05 198 5 + 39 19.500 -173.64113258 1.030153e-02 6.361060e-02 5.367398e-06 3.206433e-05 203 5 + 40 20.000 -173.64113259 1.030384e-02 6.362600e-02 4.213138e-06 2.525234e-05 208 5 + 41 20.500 -173.64113259 1.030563e-02 6.363812e-02 3.307652e-06 1.988768e-05 213 5 + 42 21.000 -173.64113260 1.030703e-02 6.364766e-02 2.597197e-06 1.566278e-05 218 5 + 43 21.500 -173.64113260 1.030812e-02 6.365517e-02 2.039667e-06 1.233546e-05 223 5 + 44 22.000 -173.64113260 1.030897e-02 6.366108e-02 1.602066e-06 9.715002e-06 228 5 + 45 22.500 -173.64113260 1.030963e-02 6.366573e-02 1.258537e-06 7.651234e-06 233 5 + 46 23.000 -173.64113260 1.031015e-02 6.366939e-02 9.888121e-07 6.025882e-06 238 5 + 47 23.500 -173.64113260 1.031056e-02 6.367228e-02 7.769993e-07 4.745807e-06 243 5 + 48 24.000 -173.64113260 1.031087e-02 6.367455e-02 6.106382e-07 3.737659e-06 248 5 + 49 24.500 -173.64113260 1.031112e-02 6.367633e-02 4.799555e-07 2.943671e-06 253 5 + 50 25.000 -173.64113260 1.031131e-02 6.367774e-02 3.772844e-07 2.318348e-06 258 5 + 51 25.500 -173.64113260 1.031146e-02 6.367885e-02 2.966095e-07 1.825862e-06 263 5 + 52 26.000 -173.64113260 1.031158e-02 6.367972e-02 2.332099e-07 1.437993e-06 268 5 + 53 26.500 -173.64113260 1.031168e-02 6.368041e-02 1.833799e-07 1.132519e-06 273 5 + 54 27.000 -173.64113260 1.031175e-02 6.368095e-02 1.442106e-07 8.919361e-07 278 5 Starting VS-IMSRG flow step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 93.000 -156.82112055 0.000000e+00 0.000000e+00 3.229158e-01 6.378179e+00 818 5 - 1 93.500 -156.82112055 1.614579e-01 3.189090e+00 9.227151e-02 2.761175e+00 828 5 - 2 94.000 -156.82112055 4.613575e-02 1.380588e+00 1.389716e-01 1.441046e+00 836 6 - 3 94.500 -156.82112055 6.948582e-02 7.205232e-01 1.184896e-01 8.269515e-01 842 7 - 4 95.000 -156.82112055 5.924480e-02 4.134758e-01 8.893113e-02 5.161785e-01 848 8 - 5 95.500 -156.82112055 4.446556e-02 2.580892e-01 6.482493e-02 3.480325e-01 853 9 - 6 96.000 -156.82112055 3.241246e-02 1.740163e-01 4.762813e-02 2.502454e-01 858 10 - 7 96.500 -156.82112055 5.621124e-02 2.977482e-01 3.579587e-02 1.888736e-01 864 10 - 8 97.000 -156.82112055 1.789794e-02 9.443679e-02 2.761892e-02 1.475082e-01 868 11 - 9 97.500 -156.82112055 3.169891e-02 1.677967e-01 2.182843e-02 1.179198e-01 873 11 - 10 98.000 -156.82112055 4.259421e-02 2.259722e-01 1.759313e-02 9.577239e-02 878 11 - 11 98.500 -156.82112055 5.136303e-02 2.728047e-01 1.439169e-02 7.863840e-02 883 11 - 12 99.000 -156.82112055 7.195846e-03 3.931920e-02 1.189991e-02 6.506699e-02 887 12 - 13 99.500 -156.82112055 1.314460e-02 7.181908e-02 9.914422e-03 5.413659e-02 891 12 - 14 100.000 -156.82112055 1.809915e-02 9.881703e-02 8.303855e-03 4.522856e-02 895 12 - 15 100.500 -156.82112055 2.224708e-02 1.213313e-01 6.980349e-03 3.790600e-02 900 12 - 16 101.000 -156.82112055 2.573216e-02 1.401637e-01 5.882715e-03 3.184809e-02 905 12 - 17 101.500 -156.82112055 2.866758e-02 1.559548e-01 4.966578e-03 2.681195e-02 910 12 - 18 102.000 -156.82112055 3.114431e-02 1.692216e-01 4.198543e-03 2.260932e-02 915 12 - 19 102.500 -156.82112055 3.323662e-02 1.803857e-01 3.552696e-03 1.909163e-02 920 12 - 20 103.000 -156.82112055 3.500574e-02 1.897928e-01 3.008433e-03 1.614001e-02 925 12 - 21 103.500 -156.82112055 3.650263e-02 1.977283e-01 2.549069e-03 1.365835e-02 930 12 - 22 104.000 -156.82112055 3.776984e-02 2.044287e-01 2.160925e-03 1.156828e-02 935 12 - 23 104.500 -156.82112055 3.884307e-02 2.100906e-01 1.832674e-03 9.805459e-03 940 12 - 24 105.000 -156.82112055 3.975235e-02 2.148784e-01 1.554884e-03 8.316818e-03 945 12 - 25 105.500 -156.82112055 4.052298e-02 2.189293e-01 1.319662e-03 7.058360e-03 950 12 - 26 106.000 -156.82112055 4.117629e-02 2.223586e-01 1.120388e-03 5.993494e-03 955 12 - 27 106.500 -156.82112055 4.173029e-02 2.252629e-01 9.514930e-04 5.091694e-03 960 12 - 28 107.000 -156.82112055 4.220019e-02 2.277237e-01 8.082886e-04 4.327428e-03 965 12 - 29 107.500 -156.82112055 4.259886e-02 2.298095e-01 6.868218e-04 3.679298e-03 970 12 - 30 108.000 -156.82112055 4.293716e-02 2.315779e-01 5.837569e-04 3.129333e-03 975 12 - 31 108.500 -156.82112055 4.322431e-02 2.330777e-01 4.962771e-04 2.662418e-03 980 12 - 32 109.000 -156.82112055 4.346809e-02 2.343501e-01 4.220026e-04 2.265824e-03 985 12 - 33 109.500 -156.82112055 4.367510e-02 2.354298e-01 3.589212e-04 1.928813e-03 990 12 - 34 110.000 -156.82112055 4.385091e-02 2.363463e-01 3.053310e-04 1.642322e-03 995 12 - 35 110.500 -156.82112055 4.400025e-02 2.371243e-01 2.597919e-04 1.398690e-03 1000 12 - 36 111.000 -156.82112055 4.412714e-02 2.377850e-01 2.210844e-04 1.191437e-03 1005 12 - 37 111.500 -156.82112055 4.423496e-02 2.383462e-01 1.881759e-04 1.015080e-03 1010 12 - 38 112.000 -156.82112055 4.432660e-02 2.388229e-01 1.601912e-04 8.649718e-04 1015 12 - 39 112.500 -156.82112055 4.440450e-02 2.392279e-01 1.363885e-04 7.371735e-04 1020 12 - 40 113.000 -156.82112055 4.447072e-02 2.395721e-01 1.161388e-04 6.283445e-04 1025 12 - 41 113.500 -156.82112055 4.452704e-02 2.398646e-01 9.890843e-05 5.356500e-04 1030 12 - 42 114.000 -156.82112055 4.457493e-02 2.401133e-01 8.424462e-05 4.566827e-04 1035 12 - 43 114.500 -156.82112055 4.461566e-02 2.403247e-01 7.176295e-05 3.893980e-04 1040 12 - 44 115.000 -156.82112055 4.465031e-02 2.405045e-01 6.113703e-05 3.320584e-04 1045 12 - 45 115.500 -156.82112055 4.467979e-02 2.406573e-01 5.208959e-05 2.831867e-04 1050 12 - 46 116.000 -156.82112055 4.470488e-02 2.407874e-01 4.438510e-05 2.415268e-04 1055 12 - 47 116.500 -156.82112055 4.472622e-02 2.408980e-01 3.782334e-05 2.060101e-04 1060 12 - 48 117.000 -156.82112055 4.474438e-02 2.409921e-01 3.223416e-05 1.757273e-04 1065 12 - 49 117.500 -156.82112055 4.475984e-02 2.410721e-01 2.747285e-05 1.499045e-04 1070 12 - 50 118.000 -156.82112055 4.477300e-02 2.411402e-01 2.341636e-05 1.278827e-04 1075 12 - 51 118.500 -156.82112055 4.478421e-02 2.411982e-01 1.996000e-05 1.091008e-04 1080 12 - 52 119.000 -156.82112055 4.479374e-02 2.412476e-01 1.701471e-05 9.308090e-05 1085 12 - 53 119.500 -156.82112055 4.480186e-02 2.412895e-01 1.450471e-05 7.941588e-05 1090 12 - 54 120.000 -156.82112055 4.480878e-02 2.413253e-01 1.236549e-05 6.775881e-05 1095 12 - 55 120.500 -156.82112055 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1100 12 - 56 121.000 -156.82112055 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1105 12 - 57 121.500 -156.82112055 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1110 12 - 58 122.000 -156.82112055 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1115 12 - 59 122.500 -156.82112055 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1120 12 - 60 123.000 -156.82112055 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1125 12 - 61 123.500 -156.82112055 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1130 12 - 62 124.000 -156.82112055 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1135 12 - 63 124.500 -156.82112055 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1140 12 - 64 125.000 -156.82112055 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1145 12 - 65 125.500 -156.82112055 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1150 12 - 66 126.000 -156.82112055 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1155 12 - 67 126.500 -156.82112055 4.484352e-02 2.415046e-01 1.554774e-06 8.604822e-06 1160 12 - 68 127.000 -156.82112055 4.484425e-02 2.415084e-01 1.325260e-06 7.340409e-06 1165 12 - 69 127.500 -156.82112055 4.484487e-02 2.415116e-01 1.129537e-06 6.261451e-06 1170 12 - 70 128.000 -156.82112055 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1175 12 - 71 128.500 -156.82112055 4.484585e-02 2.415166e-01 8.203042e-07 4.555182e-06 1180 12 - 72 129.000 -156.82112055 4.484623e-02 2.415185e-01 6.989383e-07 3.884891e-06 1185 12 - 73 129.500 -156.82112055 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1190 12 - 74 130.000 -156.82112055 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1195 12 - 75 130.500 -156.82112055 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1200 12 - 76 131.000 -156.82112055 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1205 12 - 77 131.500 -156.82112055 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1210 12 - 78 132.000 -156.82112055 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1215 12 - 79 132.500 -156.82112055 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1220 12 - 80 133.000 -156.82112055 4.484780e-02 2.415266e-01 1.930845e-07 1.085586e-06 1225 12 - 81 133.500 -156.82112055 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1230 12 + 0 27.000 -173.64113260 0.000000e+00 0.000000e+00 3.175962e-01 7.600518e+00 278 6 + 1 27.500 -173.64113260 1.587981e-01 3.800259e+00 1.901823e-01 3.509875e+00 289 6 + 2 28.000 -173.64113260 9.509116e-02 1.754938e+00 2.480042e-01 1.876165e+00 297 7 + 3 28.500 -173.64113260 1.240021e-01 9.380824e-01 2.086771e-01 1.062829e+00 304 8 + 4 29.000 -173.64113260 1.043385e-01 5.314146e-01 1.545414e-01 6.268972e-01 310 9 + 5 29.500 -173.64113260 7.727071e-02 3.134486e-01 1.082431e-01 3.820843e-01 316 10 + 6 30.000 -173.64113260 5.412154e-02 1.910422e-01 7.369384e-02 2.392149e-01 321 11 + 7 30.500 -173.64113260 9.096677e-02 3.101614e-01 4.939673e-02 1.530251e-01 328 11 + 8 31.000 -173.64113260 2.469837e-02 7.651256e-02 3.281676e-02 9.955931e-02 333 12 + 9 31.500 -173.64113260 4.110579e-02 1.261587e-01 2.168864e-02 6.564024e-02 338 12 + 10 32.000 -173.64113260 5.194782e-02 1.587186e-01 1.429020e-02 4.373873e-02 343 12 + 11 32.500 -173.64113260 5.908935e-02 1.802482e-01 9.398808e-03 2.940048e-02 348 12 + 12 33.000 -173.64113260 6.378419e-02 1.945764e-01 6.175645e-03 1.991021e-02 353 12 + 13 33.500 -173.64113260 6.686687e-02 2.041624e-01 4.055927e-03 1.357208e-02 358 12 + 14 34.000 -173.64113260 6.888949e-02 2.106047e-01 2.663452e-03 9.306656e-03 363 12 + 15 34.500 -173.64113260 7.021600e-02 2.149513e-01 1.749242e-03 6.416703e-03 368 12 + 16 35.000 -173.64113260 7.108575e-02 2.178947e-01 1.149159e-03 4.446629e-03 373 12 + 17 35.500 -173.64113260 7.165596e-02 2.198944e-01 7.552551e-04 3.095975e-03 378 12 + 18 36.000 -173.64113260 7.202977e-02 2.212574e-01 4.966339e-04 2.165038e-03 383 12 + 19 36.500 -173.64113260 7.227483e-02 2.221891e-01 3.267741e-04 1.520164e-03 388 12 + 20 37.000 -173.64113260 7.243550e-02 2.228280e-01 2.151607e-04 1.071344e-03 393 12 + 21 37.500 -173.64113260 7.254084e-02 2.232672e-01 1.417801e-04 7.576000e-04 398 12 + 22 38.000 -173.64113260 7.260991e-02 2.235700e-01 9.350542e-05 5.373850e-04 403 12 + 23 38.500 -173.64113260 7.265520e-02 2.237794e-01 6.172482e-05 3.822384e-04 408 12 + 24 39.000 -173.64113260 7.268490e-02 2.239244e-01 4.078664e-05 2.725605e-04 413 12 + 25 39.500 -173.64113260 7.270438e-02 2.240252e-01 2.698026e-05 1.947858e-04 418 12 + 26 40.000 -173.64113260 7.271715e-02 2.240954e-01 1.786825e-05 1.394806e-04 423 12 + 27 40.500 -173.64113260 7.272552e-02 2.241444e-01 1.184857e-05 1.000550e-04 428 12 + 28 41.000 -173.64113260 7.273101e-02 2.241787e-01 7.867594e-06 7.188699e-05 433 12 + 29 41.500 -173.64113260 7.273461e-02 2.242028e-01 5.231871e-06 5.172205e-05 438 12 + 30 42.000 -173.64113260 7.273696e-02 2.242197e-01 3.484678e-06 3.726079e-05 443 12 + 31 42.500 -173.64113260 7.273851e-02 2.242315e-01 2.324954e-06 2.687356e-05 448 12 + 32 43.000 -173.64113260 7.273952e-02 2.242399e-01 1.554073e-06 1.940211e-05 453 12 + 33 43.500 -173.64113260 7.274018e-02 2.242458e-01 1.040872e-06 1.402115e-05 458 12 + 34 44.000 -173.64113260 7.274061e-02 2.242500e-01 6.986480e-07 1.014137e-05 463 12 + 35 44.500 -173.64113260 7.274089e-02 2.242530e-01 4.700279e-07 7.341086e-06 468 12 + 36 45.000 -173.64113260 7.274107e-02 2.242551e-01 3.170029e-07 5.318038e-06 473 12 + 37 45.500 -173.64113260 7.274119e-02 2.242566e-01 2.143620e-07 3.855237e-06 478 12 + 38 46.000 -173.64113260 7.274127e-02 2.242577e-01 1.453602e-07 2.796687e-06 483 12 + 39 46.500 -173.64113260 7.274132e-02 2.242584e-01 9.886011e-08 2.030100e-06 488 12 + 40 47.000 -173.64113260 7.274135e-02 2.242590e-01 6.744252e-08 1.474558e-06 493 12 + 41 47.500 -173.64113260 7.274137e-02 2.242594e-01 4.615669e-08 1.071690e-06 498 12 + 42 48.000 -173.64113260 7.274138e-02 2.242596e-01 3.169309e-08 7.793521e-07 503 12 Operator:Rp2 - HF point proton radius 2.045093 charge radius 2.206924 => HF+PT 2.219037 -IMSRG point proton radius 2.091495 charge radius 2.249990 - Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] -En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 -Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 + HF point proton radius 2.080327 charge radius 2.239613 => HF+PT 2.283615 +IMSRG point proton radius 2.148956 charge radius 2.303502 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 6.0, 4.0, 1.0] +En. -111.771 -110.292 -109.311 -108.112 -107.397 -106.231 -104.331 -103.164 -103.048 -102.762 +Ex. 0.000 1.480 2.461 3.659 4.375 5.540 7.440 8.607 8.723 9.009 From 46f3c308f3c354d99de9efcb18e2d8eaf486f93b Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 19:53:28 +0900 Subject: [PATCH 231/269] peformance improved --- Project.toml | 2 +- src/IMSRG.jl/commutator.jl | 612 +++++++++-------- src/IMSRG.jl/imsrg_util.jl | 399 +++++++---- src/IMSRG.jl/valencespace.jl | 50 +- src/NuclearToolkit.jl | 5 + src/ShellModel/shellmodel_main.jl | 7 +- src/ShellModel/trans_snt_msnt.jl | 88 ++- src/chiEFTint/angmom_algebra.jl | 981 ++++++---------------------- src/chiEFTint/calibration.jl | 6 +- src/chiEFTint/dict_LECs.jl | 20 +- src/chiEFTint/main_chiEFTint.jl | 7 +- src/chiEFTint/nn_sampling.jl | 24 +- src/chiEFTint/struct_const_io.jl | 7 +- src/chiEFTint/threebody_JacobiHO.jl | 122 ++-- src/chiEFTint/threebody_lab.jl | 175 +++++ src/chiEFTint/threebodyforce.jl | 56 +- src/hartreefock.jl/def_struct.jl | 31 +- src/hartreefock.jl/hf_mbpt.jl | 20 +- src/hartreefock.jl/io_input.jl | 88 ++- src/hartreefock.jl/main.jl | 23 +- src/hartreefock.jl/operator.jl | 85 ++- 21 files changed, 1364 insertions(+), 1444 deletions(-) create mode 100644 src/chiEFTint/threebody_lab.jl diff --git a/Project.toml b/Project.toml index 5b814fe7..30b97578 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.3.0" +version = "0.3.1" [deps] Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 4401f6a1..0cfbff11 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -1,10 +1,10 @@ """ OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) where{Op <: Operator} - -overwrite `ret` operator by the commutator ``[X,Y]`` + +overwrite `ret` operator by the commutator ``[X,Y]`` """ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,dictMono,dWS,PandyaObj::PandyaObject,to) where{Op <: Operator} - Chan2b = Chan2bD.Chan2b + Chan2b = Chan2bD.Chan2b if X.hermite && Y.hermite; ret.hermite=false; ret.antihermite=true elseif X.hermite && Y.antihermite; ret.hermite=true;ret.antihermite=false elseif X.antihermite && Y.hermite; ret.hermite=true;ret.antihermite=false; @@ -13,12 +13,12 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 if !ret.antihermite comm110ss!(X,Y,ret,HFobj) comm220ss!(X,Y,ret,HFobj,Chan2b) - end + end ## one-body pieces @timeit to "comm111" comm111ss!(X,Y,ret) - @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) - @timeit to "comm221" comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj) - + @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) + @timeit to "comm221" comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj,to) + ## two-body pieces @timeit to "comm122" comm122ss!(X,Y,ret,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) @@ -32,23 +32,28 @@ end returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. ``Z`` is calculated with Baker–Campbell–Hausdorff (BCH) formula: +``Z = X + Y + \\sum^{\\infty}_{k=1} ad^{(k)}_\\Omega(\\eta)`` ``Z = X + Y + 1/2[X, Y] + 1/12 [X,[X,Y]] + 1/12 [Y,[Y,X]] -1/24 [Y,[X,[X,Y]]] -1/720 [Y,[Y,[Y,[Y,X]]]] -1/720 [X,[X,[X,[X,Y]]]] +...`` -For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` +For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator Nested.hermite = true; Nested.antihermite=false - berfac = [-0.5, 1.0/12.0, 0.0, -1.0/720.0, 0.0, 1.0/30240.0, 0.0, 1.0/1209600.0 ] + berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, + 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), + 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] + ) Chan2b = Chan2bD.Chan2b - p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps + p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps + ## clear old history + aOp!(tmpOp,0.0); aOp!(Nested,0.0) ## comm0 term: X+Y -> Z Ncomm = 0 aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) ## comm1 term: 1/2[X,Y] * 2 - ## norm check to determine whther to go further or not - Ncomm +=1 - aOp!(Nested,0.0) ## clear old history + ## norm check to determine whther to go further or not + Ncomm +=1 @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) nx = getNorm(X,p_sps,n_sps,Chan2b) sqrt(getNorm1b(X.onebody,p_sps,n_sps)^2 + getNorm2b(X.twobody,Chan2b)^2) @@ -63,8 +68,8 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) end k=1 - while getNorm(Nested,p_sps,n_sps,Chan2b) > tol #&& k < 3 - if k<=2 || k%2==1 + while getNorm(Nested,p_sps,n_sps,Chan2b) > tol + if k<=2 || k % 2 == 0 aOp1_p_bOp2!(Nested,Z,berfac[k],1.0) end aOp!(tmpOp,0.0) @@ -72,8 +77,14 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(tmpOp,Nested,1.0,0.0) Ncomm += 1 k +=1 + if k > 28; break; end end - + if k > 28; + println("warn! iteration exceeds 28 in BCH_Product. results can be inaccurate...") + end + # if verbose + # println("$Ncomm times commuatator is needed in BCH_Product w/ tol = $tol ") + # end ### update norms for Omega(s+1) ncomm[1] += Ncomm norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) @@ -81,8 +92,111 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} return nothing end +function BCH_Product_acc(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-8,verbose=false) where Op <:Operator + Nested.hermite = true; Nested.antihermite=false + @timeit to "berfac" berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, + 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), + 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] + ) + Chan2b = Chan2bD.Chan2b + p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps + ## clear old history + aOp!(Z,0.0); aOp!(tmpOp,0.0); aOp!(Nested,0.0) + ## comm0 term: X+Y -> Z + Ncomm = 0 + aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) + + max_k = 3 + # X,Y term + if max_k >= 1 + OpCommutator!(X,Y,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(Nested,Z,0.5,1.0) + + XY = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) + YX = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) + + if max_k >= 2 + aOp!(tmpOp,0.0) + OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) + XXY = deepcopy(tmpOp) + + aOp!(tmpOp,0.0) + OpCommutator!(Y,YX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) + YYX = deepcopy(tmpOp) + if max_k >= 3 + aOp!(tmpOp,0.0) + OpCommutator!(Y,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,-1/24,1.0) + YXXY = deepcopy(tmpOp) + norm_YXXY = getNorm(YXXY,p_sps,n_sps,Chan2b) + aOp!(tmpOp,0.0); OpCommutator!(X,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + XXXY = deepcopy(tmpOp) + norm_XXXY = getNorm(XXXY,p_sps,n_sps,Chan2b) + + aOp!(tmpOp,0.0); OpCommutator!(X,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + XYYX = deepcopy(tmpOp) + norm_XYYX = getNorm(XYYX,p_sps,n_sps,Chan2b) + + aOp!(tmpOp,0.0); OpCommutator!(Y,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + YYYX = deepcopy(tmpOp) + norm_YYYX = getNorm(YYYX,p_sps,n_sps,Chan2b) + + #println("norm YXXY $norm_YXXY XXXY $norm_XXXY XYYX $norm_XYYX YYYX $norm_YYYX") + + if max_k >= 4 + + aOp!(tmpOp,0.0) + OpCommutator!(Y,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(X,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(Y,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(Y,XYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) + + aOp!(tmpOp,0.0) + OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) + + # aOp!(tmpOp,0.0) + # OpCommutator!(X,YXYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + # aOp1_p_bOp2!(tmpOp,Z,1/120,1.0) + + + end + end + end + end + + + ### update norms for Omega(s+1) + ncomm[1] += 8 + norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) + norms[2] = getNorm2b(Z.twobody,Chan2b) + return nothing +end + + """ - BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) + BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` @@ -92,21 +206,29 @@ Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` """ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator - if Omega.hermite && O0.hermite; tOp.hermite=false; tOp.antihermite=true - elseif Omega.hermite && O0.antihermite; tOp.hermite=true;tOp.antihermite=false - elseif Omega.antihermite && O0.hermite; tOp.hermite=true;tOp.antihermite=false; - else tOp.hermite = false;end + if Omega.hermite && O0.hermite + tOp.hermite=false; tOp.antihermite=true + elseif Omega.hermite && O0.antihermite + tOp.hermite=true; tOp.antihermite=false + elseif Omega.antihermite && O0.hermite + tOp.hermite=true; tOp.antihermite=false + else + tOp.hermite = false + end Nested.hermite = tOp.hermite; Nested.antihermite = tOp.antihermite - MS = HFobj.modelspace; p_sps = MS.p_sps; n_sps = MS.n_sps Chan2b = Chan2bD.Chan2b - aOp1_p_bOp2!(O0,Nested,1.0,0.0) # O0 -> Nested - aOp1_p_bOp2!(Nested,Os,1.0,0.0) # Os = O0 + + aOp!(Os,0.0); aOp!(tOp,0.0); aOp!(Nested,0.0) + aOp1_p_bOp2!(O0,Nested,1.0,0.0) # O0 -> Nested (B) + aOp1_p_bOp2!(Nested,Os,1.0,0.0) # Os = O0　(first term) nx = getNorm(O0,p_sps,n_sps,Chan2b) ny = getNorm(Omega,p_sps,n_sps,Chan2b) epsilon = nx * exp(-2*ny) * tol / (2*ny) factor_kth = 1.0 + + epsilon = tol for iter=1:maxit aOp!(tOp,0.0) factor_kth /= iter @@ -116,7 +238,13 @@ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Ch aOp1_p_bOp2!(Nested,Os,factor_kth,1.0) epsilon *= iter+1 normNest = getNorm(Nested,p_sps,n_sps,Chan2b) - if normNest < epsilon; break;end + if verbose + println("iter $iter E $(Os.zerobody[1])") + end + if normNest < epsilon; + #if verbose;println("BCHTrans converged at iter $iter under epsilon $epsilon");end + break + end if iter == maxit println("BCH transform didn't converge after $iter iteration") end @@ -129,17 +257,17 @@ function comm110ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered) where { if X.antihermite && Y.antihermite; return nothing;end Z0 = ret.zerobody; x1bs = X.onebody; y1bs = Y.onebody sps = HFobj.modelspace.sps; holes = HFobj.modelspace.holes - for pn = 1:2 + for pn = 1:2 x1b = x1bs[pn]; y1b = y1bs[pn] xyyx = x1b*y1b - y1b*x1b for hole in holes[pn] ja = sps[hole].j hidx = div(hole,2) + hole%2 - Z0[1] += (ja+1) * sps[hole].occ * xyyx[hidx,hidx] + Z0[1] += (ja+1) * sps[hole].occ[1] * xyyx[hidx,hidx] end end return nothing -end +end """ comm220ss!(X::Op,Y::Op,Z::Op,HFobj::HamiltonianNormalOrdered,Chan2b::Vector{chan2b}) where Op<:Operator @@ -156,16 +284,16 @@ function comm220ss!(X::Op,Y::Op,Z::Op,HFobj::HamiltonianNormalOrdered,Chan2b::Ve zsum = 0.0 for ib in eachindex(kets) a,b = kets[ib] - na = sps[a].occ; nb = sps[b].occ + na = sps[a].occ[1]; nb = sps[b].occ[1] if na * nb == 0.0; continue;end for ik in eachindex(kets) c,d = kets[ik] - nc = sps[c].occ; nd = sps[d].occ + nc = sps[c].occ[1]; nd = sps[d].occ[1] zsum += (x2b[ib,ik]*y2b[ik,ib]-y2b[ib,ik]*x2b[ik,ib])*na*nb *(1-nc)*(1-nd) - end + end end Z.zerobody[1] += NJ * zsum - end + end return nothing end @@ -178,16 +306,16 @@ function comm111ss!(X::Op,Y::Op,ret::Op;inifac=1.0) where Op<:Operator m1bs = ret.onebody; x1bs = X.onebody; y1bs = Y.onebody for pn = 1:2 m1b = m1bs[pn]; x1b = x1bs[pn]; y1b = y1bs[pn] - BLAS.gemm!('N','N',1.0,x1b,y1b,inifac,m1b) + BLAS.gemm!('N','N',1.0,x1b,y1b,inifac,m1b) BLAS.gemm!('N','N',-1.0,y1b,x1b,1.0,m1b) end return nothing -end +end """ comm121ss!(X,Y,ret,HFobj,Chan1b,Chan2b,dictMono,PandyaObj) -returns ``[X_1,Y_2] - [Y_1,X_2]``, whose elements are given as +returns ``[X_1,Y_2] - [Y_1,X_2]``, whose elements are given as `` [X_1,Y_2]_{ij} = \\frac{1}{2j_i+1}\\sum_{ab} (n_a \\bar{n}_b) \\sum_{J} (2J+1) (X_{ab} Y^J_{biaj} - X_{ba} Y^J_{aibj}) `` """ @@ -198,7 +326,7 @@ function comm121ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: keys6j = PandyaObj.keys6j dim1b = size(x1bs[1])[1] for pn = 1:2 - y1b = y1bs[pn]; m1b = m1bs[pn] + y1b = y1bs[pn]; m1b = m1bs[pn] chan1bs = Chan1b.chs1b[pn] imin = ifelse(pn==1,1,2) imax = ifelse(pn==1,2*dim1b-1,2*dim1b) @@ -221,10 +349,10 @@ function comm121ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: amin = ifelse(pn_ab==1,1,2) amax = ifelse(pn_ab==1,2*dim1b-1,2*dim1b) for a = amin:2:amax - oa = sps[a]; na = oa.occ; idx_a = div(a,2)+a%2 + oa = sps[a]; na = oa.occ[1]; idx_a = div(a,2)+a%2 nonzero_bs = chan1bs_ab[a] for b in nonzero_bs - ob = sps[b]; nb = ob.occ; idx_b = div(b,2)+b%2 + ob = sps[b]; nb = ob.occ[1]; idx_b = div(b,2)+b%2 #if na + nb != 1; continue;end if (na * nb != 0.0 || na + nb == 0.0); continue;end # for fractional nab = na * (1-nb) @@ -240,7 +368,7 @@ function comm121ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: m1b[idx_i,idx_j] += x1y2 -y1x2 if idx_i != idx_j; m1b[idx_j,idx_i] = hZ * m1b[idx_i,idx_j];end end - end + end end return nothing end @@ -268,11 +396,11 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) if b==i; fac_bi *= sqrt(2.0);end if b > i; flip_bi = true;key2[1]=i;key2[2]=b;end fac = fac_aj * fac_bi - for tmp_ket in targetDict[key1].vals + for tmp_ket in targetDict[key1].vals ch,i_aj,J = tmp_ket o2b = o2bs[ch]; NJ = (2*J+1) phase_aj = ifelse(flip_aj, (-1)^(div(ja+jj,2)+J+1), 1.0) - for tmp_bra in targetDict[key2].vals + for tmp_bra in targetDict[key2].vals ch_bra,i_bi,Jbra = tmp_bra if ch_bra != ch;continue;end phase_bi = ifelse(flip_bi, (-1)^(div(jb+ji,2)+Jbra+1),1.0) @@ -302,17 +430,17 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) r_aibj += fac * NJ * phase_ai * phase_bj * o1b[idx_b,idx_a] *o2b[i_ai,i_bj] end end - return r_ajbi - r_aibj + return r_ajbi - r_aibj end """ - comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator + comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator returns ``[X_2,Y_2]_1 - [Y_2,X_2]_1``, whose elements are given as ``[X_2,Y_2]_{ij} = 1/(2[j_i]) \\sum_{abc}\\sum_{J}[J](n'_an'_bn_c-n_an_bn'_c)(X_{2,ciab}Y_{2,abcj}-Y_{2,ciab}X_{2,abcj})`` """ -function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator +function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator Chan2b = Chan2bD.Chan2b mats_nab = PandyaObj.mats_nab mats_nab_bar = PandyaObj.mats_nab_bar @@ -320,17 +448,16 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: hZ = ifelse(ret.hermite,1.0,-1.0) x2bs = X.twobody; y2bs = Y.twobody; m1bs = ret.onebody sps = HFobj.modelspace.sps - dim1b = size(m1bs[1])[1]; nchan = length(Chan2b) - Dict_chidx_from_ketJ = Chan2bD.dict_ch_idx_from_ket - key6js = PandyaObj.keys6j + dim1b = size(m1bs[1])[1] + tdict = Chan2bD.dict_ch_idx_from_ket nthre = nthreads() for i=1:2*nthre; PandyaObj.copy_1bmat[i] .= 0.0;end - @threads for ch = 1:nchan + @inbounds for ch in eachindex(x2bs) + #@inbounds @floop for ch in eachindex(x2bs) tbc = Chan2b[ch]; x2 = x2bs[ch]; y2 = y2bs[ch] J = tbc.J; Tz = tbc.Tz; tkets = tbc.kets; nket = length(tkets) + #tdict = Dict_chidx_from_ketJ[div(Tz+2,2)+1][J+1] NJ = 2*J+1 - tkey = key6js[threadid()] - tkey = @view tkey[1:2] mat_nab = mats_nab[ch] mat_nab_bar = mats_nab_bar[ch] @@ -338,20 +465,19 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: XY = @view tMat[1:nket,1:nket] XYbar = @view tMat[nket+1:2*nket,nket+1:2*nket] XnY = @view tMat[1:nket,nket+1:2*nket] - YnX = @view tMat[nket+1:2*nket,1:nket] + YnX = @view tMat[nket+1:2*nket,1:nket] BLAS.gemm!('N','N',1.0,mat_nab,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) BLAS.gemm!('N','N',1.0,mat_nab,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) - BLAS.gemm!('N','N',1.0,mat_nab_bar,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) BLAS.gemm!('N','N',1.0,mat_nab_bar,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) for c = 1:2*dim1b - oc = sps[c]; jc = oc.j; nc = oc.occ; nbar_c = 1-nc + oc = sps[c]; jc = oc.j; nc = oc.occ[1]; nbar_c = 1-nc pn_ij = 0 - if Tz==0 + if Tz==0 pn_ij = ifelse(oc.tz==-1,2,1) - else + else pn_ij = ifelse(oc.tz==-1,1,2) end tmat = PandyaObj.copy_1bmat[(pn_ij-1)*nthre+threadid()] @@ -361,45 +487,36 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: oi = sps[i]; ji = oi.j if Tz != sps[i].tz + sps[c].tz; continue;end if !tri_check(jc,ji,2*J);continue;end + if abs(Tz) ==2 && J%2 == 1 && c==i;continue;end jdeno = 1.0/(ji+1) + sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) + fflip_ci = (-1)^(div(ji+jc,2)+J+1) + phase_ci = ifelse(c>i,fflip_ci,1.0) + i_ci = 0 + nkey = get_nkey4_ketJT(c,i,J,Tz) + if c>i; nkey=get_nkey4_ketJT(i,c,J,Tz);end + + tmp = tdict[nkey] + if tmp[1] == ch; i_ci = tmp[2];end + if i_ci == 0; continue; end + for j in chan1b[i] - idx_j = div(j,2) + j%2 + idx_j = div(j,2) + j%2 jj = sps[j].j - if Tz != sps[j].tz + sps[c].tz; continue;end + if Tz != sps[j].tz + sps[c].tz; continue;end if !tri_check(jc,jj,2*J);continue;end - if abs(Tz) ==2 && J%2 == 1 && (c==i||c==j);continue;end - tdict = Dict_chidx_from_ketJ[2+div(Tz,2)][J+1] - fflip_ci = (-1)^(div(ji+jc,2)+J+1) - fflip_cj = (-1)^(div(jj+jc,2)+J+1) - phase_ci = ifelse(c>i,fflip_ci,1.0) - phase_cj = ifelse(c>j,fflip_cj,1.0) - i_ci = i_cj = 0 - if c<=i - tkey[1] = c; tkey[2] = i - else - tkey[1] = i; tkey[2] = c - end - for tmp in tdict[tkey] - if tmp[1] == ch - i_ci = tmp[2] - break - end - end - if i_ci == 0; continue; end - if c<=j - tkey[1] = c; tkey[2] = j - else - tkey[1] = j; tkey[2] = c - end - for tmp in tdict[tkey] - if tmp[1] == ch - i_cj = tmp[2] - break - end - end - if i_cj == 0; continue; end - sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) + if abs(Tz) ==2 && J%2 == 1 && c==j;continue;end + sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) + fflip_cj = (-1)^(div(jj+jc,2)+J+1) + phase_cj = ifelse(c>j,fflip_cj,1.0) + i_cj = 0 + nkey = get_nkey4_ketJT(c,j,J,Tz) + if c > j; nkey = get_nkey4_ketJT(j,c,J,Tz);end + tmp = tdict[nkey] + if tmp[1] == ch; i_cj = tmp[2];end + if i_cj == 0; continue; end + sqfac = sqfac_ci*sqfac_cj v_1 = nbar_c * XY[i_ci,i_cj] v_2 = nc * XYbar[i_ci,i_cj] @@ -411,7 +528,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: end for i = 1:2*nthre pn_ij = ifelse(i<=nthre,1,2) - t1b = m1bs[pn_ij] + t1b = m1bs[pn_ij] axpy!(1.0,PandyaObj.copy_1bmat[i],t1b) end return nothing @@ -421,44 +538,45 @@ function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2 hy = ifelse(Y.hermite,1.0,-1.0) hz = ifelse(ret.hermite,1.0,-1.0) MS = HFobj.modelspace; sps = MS.sps - numbers = PandyaObj.numbers + numbers = PandyaObj.numbers Chan2b_Pandya = PandyaObj.Chan2b - nchPandya = length(Chan2b_Pandya) phkets = PandyaObj.phkets PhaseMats = PandyaObj.PhaseMats - Zbars = PandyaObj.Zbars; XYbars = PandyaObj.XYbars; keys6j = PandyaObj.keys6j - @threads for ich=1:nchPandya - tmpMat = PandyaObj.tMat[threadid()] - key6j = keys6j[threadid()] - Zbar = Zbars[ich]; Zbar .= 0.0 - tbc_cc = Chan2b_Pandya[ich] + Zbars = PandyaObj.Zbars; XYbars = PandyaObj.XYbars + @timeit to "Pandya loop" @inbounds @floop for ich in eachindex(Chan2b_Pandya) + Zbar = Zbars[ich] tnumbers = numbers[ich] - ch_cc,nKets_cc,nhh,nph = tnumbers - nph_kets = nhh + nph - Xbar_ph = @view XYbars[threadid()][1][1:nKets_cc,1:2*nph_kets] - Ybar_ph = @view XYbars[threadid()][2][1:2*nph_kets,1:nKets_cc] - if nKets_cc * nph_kets !=0 - Xbar_ph .= 0.0; Ybar_ph .= 0.0 - DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dWS,key6j,"T") - DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers,dWS,key6j,"N") - PhaseMat = PhaseMats[ich]; PhaseMat .= 1.0 - tkets = tbc_cc.kets - for iket = 1:nKets_cc - p,q = tkets[iket] - jp = sps[p].j; jq = sps[q].j - if div(jp+jq,2) % 2 != 0;continue;end - tv = @view PhaseMat[iket,:]; tv .*= -1.0 - tv = @view PhaseMat[:,iket]; tv .*= -1.0 - end - PhaseMatY = @view PhaseMat[phkets[ich],:] - Zleft = @view Zbar[:,1:nKets_cc] - Zright = @view Zbar[:,nKets_cc+1:2*nKets_cc] - calcZbar!(Xbar_ph,Ybar_ph,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zleft,Zright,hz) + ch_cc,nKets_cc,nhh,nph = tnumbers + nph_kets = nhh + nph + if nKets_cc * nph_kets == 0; continue; end + tid = threadid() + Xbar_ph = @view XYbars[tid][1][1:nKets_cc,1:2*nph_kets] + Ybar_ph = @view XYbars[tid][2][1:2*nph_kets,1:nKets_cc] + Xbar_ph .= 0.0; Ybar_ph .= 0.0 + + tbc_cc = Chan2b_Pandya[ich] + DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers, dWS, to, "T") + DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers, dWS, to, "N") + + PhaseMat = PhaseMats[ich]; PhaseMat .= 1.0 + tkets = tbc_cc.kets + for iket = eachindex(tkets) + p,q = tkets[iket] + jp = sps[p].j; jq = sps[q].j + if div(jp+jq,2) % 2 != 0;continue;end + tv = @view PhaseMat[iket,:]; tv .*= -1.0 + tv = @view PhaseMat[:,iket]; tv .*= -1.0 end + PhaseMatY = @view PhaseMat[phkets[ich],:] + Zbar .= 0.0 + Zleft = @view Zbar[:,1:nKets_cc] + Zright = @view Zbar[:,nKets_cc+1:2*nKets_cc] + tmpMat = PandyaObj.tMat[tid] + calcZbar!(Xbar_ph,Ybar_ph,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zleft,Zright,hz) end - @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dWS,PandyaObj,sps,to) + @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dWS,PandyaObj,sps,to) return nothing -end +end """ calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) @@ -468,9 +586,9 @@ end - `PhaseMatY`: (`nph_kets`,`nKets_cc`) matrix or SubArray - `Zbar`: (`nKets_cc`, 2*`nKets_cc`) matrix or SubArray """ -function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) +function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) BLAS.gemm!('N','N',1.0,Xbar,Ybar,0.0,Zlefthalf) - ru = @view Ybar[nph_kets+1:2*nph_kets,:] + ru = @view Ybar[nph_kets+1:2*nph_kets,:] rl = @view Ybar[1:nph_kets,:] upper = @view tmpMat[1:nph_kets,1:nKets_cc]; upper .= (ru .* PhaseMatY) lower = @view tmpMat[nph_kets+1:2*nph_kets,1:nKets_cc]; lower .= (rl .* PhaseMatY) @@ -482,7 +600,7 @@ function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlef tM .= 0.0; axpy!(hz,Zlefthalf',tM); Zlefthalf .+= tM return nothing -end +end function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::chan2bD,dWS,PandyaObj::PandyaObject,sps,to) Chan2b =Chan2bD.Chan2b @@ -492,126 +610,83 @@ function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::cha numbers_addinv = PandyaObj.numbers_addinv tdict_ichidx = PandyaObj.dict_ich_idx_from_ketcc hermite = ret.hermite - ofst1 = 1000 d6j_lj = dWS.d6j_lj - @inbounds @threads for ich in eachindex(numbers_addinv) + @inbounds @floop for ich in eachindex(numbers_addinv) ch = numbers_addinv[ich][1] - tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J - nKets = length(tkets) - if nKets == 0; continue;end - key6j = PandyaObj.keys6j[threadid()] - Z2b = ret.twobody[ch] - @inbounds for ibra = 1:nKets + tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J; nKets = tbc.nkets + if nKets == 0;continue;end + + Z2b = ret.twobody[ch] + for ibra in eachindex(tkets) i,j = tkets[ibra] li = sps[i].l; tzi = sps[i].tz ji = sps[i].j; jj = sps[j].j - ketmin = ifelse(hermite,ibra,ibra+1) - @inbounds for iket = ketmin:nKets + ketmin = ifelse(hermite,ibra,ibra+1) + d_ij = delta(i,j) + for iket = ketmin:nKets k,l = tkets[iket] lk = sps[k].l; jk = sps[k].j; tzk = sps[k].tz ll = sps[l].l; jl = sps[l].j; tzl = sps[l].tz - commij = commji = 0.0 prty_cc = (-1)^((li+ll)%2) aTz_cc = abs(tzi+tzl) - Jpmin = max(abs(div(ji-jl,2)),abs(div(jk-jj,2))) - Jpmax = min(div(ji+jl,2), div(jk+jj,2)) - for Jpr = Jpmin:Jpmax - sixj = call_d6j(ji,jj,J*2,jk,jl,Jpr*2,d6j_lj) - if abs(sixj) < 1.e-8;continue;end - key_JPT = @view key6j[1:3] - key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr - ich_cc = dict_ch2ich[ dict_2b_ch[key_JPT].Vch ] - nketcc = length(Chan2b_Pandya[ich_cc].kets) - flipil = ifelse(i>l,true,false); flipkj = ifelse(k>j,true,false) - tkey_il = @view key6j[1:2]; tkey_kj = @view key6j[3:4] - update_key!(i,l,flipil,tkey_il) - update_key!(k,j,flipkj,tkey_kj) - - idx_il = tdict_ichidx[ich_cc][tkey_il[1] * ofst1 + tkey_il[2]] - idx_kj = tdict_ichidx[ich_cc][tkey_kj[1] * ofst1 + tkey_kj[2]] + ifelse(k>j,nketcc,0) + commij = z_from_zbar(aTz_cc,prty_cc,i,j,k,l,ji,jj,J,jk,jl,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) - phaseil = (-1)^( div(ji+jl,2)+Jpr+1 ) - phase = ifelse(flipil,phaseil,1.0) - me1 = Zbars[ich_cc][idx_il,idx_kj] - commij -= (2*Jpr+1) * sixj * me1 *phase - end - - if k==l + commji = 0.0 + if k==l commji = commij elseif i==j commji = (-1)^((div(ji+jj,2)+div(jk+jl,2))%2) *commij else prty_cc = (-1)^((li+lk)%2) aTz_cc = abs(tzi+tzk) - Jpmin = max( abs(div(jj-jl,2)), abs(div(jk-ji,2))) - Jpmax = min( div(jj+jl,2), div(jk+ji,2)) - for Jpr = Jpmin:Jpmax - #nkey = get_nkey_from_key6j(jj,ji,jk,jl,Jpr;ofst_unit=ofst1) - #sixj = tdict[nkey] - sixj = call_d6j(jj,ji,J*2,jk,jl,Jpr*2,d6j_lj) - if abs(sixj) < 1.e-8;continue;end - - key_JPT = @view key6j[1:3] - key_JPT[1] = aTz_cc; key_JPT[2] = prty_cc; key_JPT[3] = Jpr - ch_cc = dict_2b_ch[key_JPT].Vch - ich_cc = dict_ch2ich[ch_cc] - nketcc = length(Chan2b_Pandya[ich_cc].kets) - flipik = ifelse(i>k,true,false); fliplj = ifelse(l>j,true,false) - tkey_ik = @view key6j[1:2]; tkey_lj = @view key6j[3:4] - update_key!(i,k,flipik,tkey_ik) - update_key!(l,j,fliplj,tkey_lj) - - idx_ik = tdict_ichidx[ich_cc][tkey_ik[1]*ofst1+tkey_ik[2]] - idx_lj = tdict_ichidx[ich_cc][tkey_lj[1]*ofst1+tkey_lj[2]]+ ifelse(l>j,nketcc,0) - - phaseik = (-1)^( div(ji+jk,2)+Jpr+1) - phase = ifelse(flipik,phaseik,1.0) - me1 = Zbars[ich_cc][idx_ik,idx_lj] * phase - commji -= (2*Jpr+1) * sixj * me1 - end + commji = z_from_zbar(aTz_cc,prty_cc,i,j,l,k,ji,jj,J,jl,jk,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) end - d_ij = delta(i,j);d_kl = delta(k,l) - tnorm = ifelse(d_ij==d_kl, 1.0+delta(i,j),sqrt(2.0)) - phase = (-1)^(div(jk+jl,2)-J) + if commij == commji == 0.0; continue;end + + d_kl = delta(k,l) + tnorm = ifelse(d_ij==d_kl, 1.0+d_ij,sqrt(2.0)) + phase_kl = (div(jk+jl,2)-J)%2 + phase = ifelse(phase_kl==1,-1.0,1.0) Z2b[ibra,iket] -= (commij - phase * commji) /tnorm - if hermite + if hermite Z2b[iket,ibra] = Z2b[ibra,iket] - elseif iket != ibra + elseif iket != ibra Z2b[iket,ibra] = -Z2b[ibra,iket] end - end + end end end return nothing end -function update_key!(i,j,flip::Bool,tkey) - if flip - tkey[1] = j; tkey[2] = i - else - tkey[1] = i; tkey[2] = j - end - return nothing -end -function getlocalidx(i,j,tkets_cc;ofst=true) - flip = false - ti = i; tj = j - if i > j - ti = j; tj = i - flip = true - end - tidx = 0 - for (idx,ket) in enumerate(tkets_cc) - if ket[1] == ti && ket[2] == tj - tidx = idx - break - end - end - if ofst - return tidx + ifelse(i>j,length(tkets_cc),0),flip - else - return tidx,flip +function z_from_zbar(aTz_cc,prty_cc,a,b,c,d,ja,jb,J,jc,jd,d6j_lj, + dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) + z = 0.0 + phaseval = 1.0 + Jpmin = max( abs(div(ja-jd,2)), abs(div(jb-jc,2))) + Jpmax = min( div(ja+jd,2), div(jc+jb,2)) + for Jpr = Jpmin:Jpmax + sixj = call_d6j(ja,jb,J*2,jc,jd,Jpr*2,d6j_lj) + if abs(sixj) < 1.e-8;continue;end + ich_cc = dict_ch2ich[ dict_2b_ch[get_nkey3_JPT(aTz_cc,prty_cc,Jpr)].Vch ] + + nketcc = Chan2b_Pandya[ich_cc].nkets + tdict_cc = tdict_ichidx[ich_cc] + zbar_cc = Zbars[ich_cc] + flipad = ifelse(a>d,true,false); flipcb = ifelse(c>b,true,false) + + nkey_ad = get_nkey2(a,d); if flipad; nkey_ad = get_nkey2(d,a);end + nkey_cb = get_nkey2(c,b); if flipcb; nkey_cb = get_nkey2(b,c);end + idx_ad = tdict_cc[nkey_ad] + idx_cb = tdict_cc[nkey_cb] + if flipcb; idx_cb += nketcc; end + + phasead = (div(ja+jd,2)+Jpr+1)%2 + phaseval = ifelse(flipad && phasead==1, -1.0,1.0) + z -= (2*Jpr+1) *phaseval * sixj * zbar_cc[idx_ad,idx_cb] + end + return z end function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD) @@ -622,10 +697,10 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD tkey = zeros(Int64,2) util122 = [ single_util122[] for ch=1:nch] for ch = 1:nch - J = Chan2b[ch].J; tkets = Chan2b[ch].kets - dim = length(tkets) + tbc = Chan2b[ch] + J = tbc.J; tkets = tbc.kets; dim = tbc.nkets targetDict = idx_dict[ch] - @inbounds for idx_ij = 1:dim + @inbounds for idx_ij = 1:dim i,j = tkets[idx_ij] pn_i = 2-i%2; pn_j = 2-j%2 ji = sps[i].j; jj = sps[j].j @@ -661,17 +736,17 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD push!(ind2_ai,ind2) ### just in case... phaseai = (-1)^(div(sps[a].j+ji,2)+J+1) - if phaseai != phaseij; println("warn!"); exit();end + @assert phaseai == phaseij "phaseai != phaseij" ### tfac = ifelse(i>a,phaseij,1.0) * ifelse(i==a,sqrt(2.0),1.0) push!(factor_ja,tfac) end - end + end if i==j factor_ia ./= sqrt(2.0) factor_ja ./= sqrt(2.0) end - ind2s = vcat(ind2_aj,ind2_ai) + ind2s = vcat(ind2_aj,ind2_ai) dimia = length(factor_ia); dimja = length(factor_ja) mia = zeros(Float64,dimia,dimia); for i=1:dimia; mia[i,i] = factor_ia[i];end mja = zeros(Float64,dimja,dimja); for i=1:dimja; mja[i,i] = factor_ja[i];end @@ -684,30 +759,32 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya hZ = ifelse(ret.hermite,1.0,-1.0) x1 = X.onebody; x2bs = X.twobody y1 = Y.onebody; y2bs = Y.twobody; m2bs = ret.twobody - nch = length(Chan2b) util122 = PandyaObj.util122 - tMats = PandyaObj.tMat + tMats = PandyaObj.tMat XYbars = PandyaObj.XYbars - @threads for ch = 1:nch + #@inbounds @floop + @inbounds for ch in eachindex(x2bs) + tid = threadid() x2 = x2bs[ch]; y2 = y2bs[ch]; z2 = m2bs[ch] - tkets = Chan2b[ch].kets; dim = length(tkets) - tmp_util = util122[ch] - tM = tMats[threadid()] + tkets = Chan2b[ch].kets + dim = Chan2b[ch].nkets + tmp_util = util122[ch] + tM = tMats[tid] w2 = @view tM[1:dim,1:dim] - M_L = XYbars[threadid()][1] - M_R = XYbars[threadid()][2] + M_L = XYbars[tid][1] + M_R = XYbars[tid][2] tx1_i = @view tM[1:dim,dim+1] tx1_j = @view tM[1:dim,dim+2] ty1_i = @view tM[1:dim,dim+3] ty1_j = @view tM[1:dim,dim+4] - @inbounds for idx_ij = 1:dim + for idx_ij in eachindex(tkets) i,j = tkets[idx_ij] idx_i = div(i,2)+i%2; pn_i = 2-i%2 idx_j = div(j,2)+j%2; pn_j = 2-j%2 util = tmp_util[idx_ij] - ind1_ia = util.ind1_ia - ind1_ja = util.ind1_ja + ind1_ia = util.ind1_ia; ln_ia = length(ind1_ia) + ind1_ja = util.ind1_ja; ln_ja = length(ind1_ja) idxs = util.ind2s factor_ia = util.factor_ia factor_ja = util.factor_ja @@ -716,18 +793,23 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya y2col = @view y2[:,idxs] x2col = @view x2[:,idxs] w2col = @view w2[:,idx_ij] - x1_i = @view tx1_i[1:length(ind1_ia)]; x1_i .= @view x1[pn_i][ind1_ia,idx_i] - x1_j = @view tx1_j[1:length(ind1_ja)]; x1_j .= @view x1[pn_j][ind1_ja,idx_j] - y1_i = @view ty1_i[1:length(ind1_ia)]; y1_i .= @view y1[pn_i][ind1_ia,idx_i] - y1_j = @view ty1_j[1:length(ind1_ja)]; y1_j .= @view y1[pn_j][ind1_ja,idx_j] + + x1_i = @view tx1_i[1:ln_ia]; x1_i .= @view x1[pn_i][ind1_ia,idx_i] + x1_j = @view tx1_j[1:ln_ja]; x1_j .= @view x1[pn_j][ind1_ja,idx_j] + y1_i = @view ty1_i[1:ln_ia]; y1_i .= @view y1[pn_i][ind1_ia,idx_i] + y1_j = @view ty1_j[1:ln_ja]; y1_j .= @view y1[pn_j][ind1_ja,idx_j] left = @view M_L[1:dim,1:2*lidxs] - lL = @view left[1:dim,1:lidxs]; lL .= y2col - lR = @view left[1:dim,lidxs+1:2*lidxs]; lR .= x2col + lL = @view left[:,1:lidxs] + lL .= y2col + lR = @view left[:,lidxs+1:2*lidxs] + lR .= x2col right = @view M_R[1:2*lidxs,1:1] - lxi = length(x1_i); lxj = length(x1_j); lyi = length(y1_i); lyj = length(y1_j) + #lxi = length(x1_i); lxj = length(x1_j); lyi = length(y1_i); lyj = length(y1_j) + lxi = lyi = ln_ia + lxj = lyj = ln_ja rtmp = @view right[1:lxi,1:1] - BLAS.gemm!('N','N',1.0,factor_ia,x1_i,0.0,rtmp) + BLAS.gemm!('N','N',1.0,factor_ia,x1_i,0.0,rtmp) rtmp = @view right[lxi+1:lxi+lxj,1:1] BLAS.gemm!('N','N',1.0,factor_ja,x1_j,0.0,rtmp) rtmp = @view right[lxi+lxj+1:lxi+lxj+lyi,1:1] @@ -737,53 +819,55 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya BLAS.gemm!('N','N',1.0,left,right,0.0,w2col) if i==j; w2col .*= 2.0;end end - z2 .-= w2 - axpy!(-hZ,w2',z2) + z2 .-= w2 + axpy!(-hZ,w2',z2) end return nothing -end +end +""" +222_pphh_ss + +Since almost all parts are BLAS operations, no need to use multi-threading here. +""" function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator Chan2b = Chan2bD.Chan2b m2bs = ret.twobody; x2bs = X.twobody; y2bs = Y.twobody - nch = length(Chan2b) Mats_hh = PandyaObj.Mats_hh; Mats_pp = PandyaObj.Mats_pp; Mats_ph = PandyaObj.Mats_ph - @threads for ch = 1:nch + for ch in eachindex(Chan2b) tmpMat = PandyaObj.tMat[threadid()] x2 = x2bs[ch]; y2 = y2bs[ch]; z2 = m2bs[ch] - tbc = Chan2b[ch]; kets = tbc.kets; nkets = length(kets) - ppidx = get(HFobj.modelspace.spaces.pp,ch,Int64[]); npp = length(ppidx) - hhidx = get(HFobj.modelspace.spaces.hh,ch,Int64[]); nhh = length(hhidx) - phidx = get(HFobj.modelspace.spaces.ph,ch,Int64[]); nph = length(phidx) + tbc = Chan2b[ch]; kets = tbc.kets; nkets = length(kets) Matpp = Mats_pp[ch]; Mathh = Mats_hh[ch]; Matph = Mats_ph[ch] # pp term, a&b are particle - if npp != 0 - XppL = @view x2[:,ppidx]; XppR = @view x2[ppidx,:] + if haskey(HFobj.modelspace.spaces.pp,ch) # npp != 0 + ppidx = HFobj.modelspace.spaces.pp[ch]; npp = length(ppidx) + XppL = @view x2[:,ppidx]; XppR = @view x2[ppidx,:] YppL = @view y2[:,ppidx]; YppR = @view y2[ppidx,:] Mpp_1 = @view tmpMat[1:nkets,1:npp] Mpp_2 = @view tmpMat[1:nkets,npp+1:2*npp] - tM1 = @view tmpMat[nkets+1:2*nkets,1:nhh] Mpp_1 .= XppL; Mpp_2 .= YppR'; BLAS.gemm!('N','T', 1.0,Mpp_1,Mpp_2,1.0,z2) - Mpp_1 .= YppL; Mpp_2 .= XppR'; BLAS.gemm!('N','T',-1.0,Mpp_1,Mpp_2,1.0,z2) - end - if nph != 0 - XphL = @view x2[:,phidx]; XphR = @view x2[phidx,:] + Mpp_1 .= YppL; Mpp_2 .= XppR'; BLAS.gemm!('N','T',-1.0,Mpp_1,Mpp_2,1.0,z2) + end + if haskey(HFobj.modelspace.spaces.ph,ch) #nph != 0 + phidx = HFobj.modelspace.spaces.ph[ch]; nph = length(phidx) + XphL = @view x2[:,phidx]; XphR = @view x2[phidx,:] YphL = @view y2[:,phidx]; YphR = @view y2[phidx,:] Mph_1 = @view tmpMat[1:nkets,1:nph] Mph_2 = @view tmpMat[1:nkets,nph+1:2*nph] tM1 = @view tmpMat[nkets+1:2*nkets,1:nph] Mph_1 .= XphL; Mph_2 .= YphR' ; BLAS.gemm!('N','N',1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T', 1.0,tM1,Mph_2,1.0,z2) Mph_1 .= YphL; Mph_2 .= XphR' ; BLAS.gemm!('N','N',-1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T',1.0,tM1,Mph_2,1.0,z2) - end - ##hh term, a&b are hole - if nhh != 0 + end + if haskey(HFobj.modelspace.spaces.hh,ch) + hhidx = HFobj.modelspace.spaces.hh[ch]; nhh = length(hhidx) XhhL = @view x2[:,hhidx]; XhhR = @view x2[hhidx,:] YhhL = @view y2[:,hhidx]; YhhR = @view y2[hhidx,:] - Mhh_1 = @view tmpMat[1:nkets,1:nhh] - Mhh_2 = @view tmpMat[1:nkets,nhh+1:2*nhh] + Mhh_1 = @view tmpMat[1:nkets,1:nhh] + Mhh_2 = @view tmpMat[1:nkets,nhh+1:2*nhh] tM = @view tmpMat[nkets+1:2*nkets,1:nhh] Mhh_1 .= XhhL; Mhh_2 .= YhhR' ; BLAS.gemm!('N','N',-1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) - Mhh_1 .= YhhL; Mhh_2 .= XhhR' ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) + Mhh_1 .= YhhL; Mhh_2 .= XhhR' ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) end end return nothing diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 272b228a..d9098850 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -19,7 +19,7 @@ - `debugmode::Int` 2: sample HF/IMSRG files """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,dWS,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2) + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2,Hsample=false,emulator=false) dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[],true,false) update_core_in_sps!(binfo,HFobj) @@ -30,11 +30,11 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt init_dictMonopole!(dictMono,Chan2b) IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) - - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode) + + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode,Hsample=Hsample) if vsIMSRG - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true,Hsample=Hsample) effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) @@ -51,6 +51,11 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt else flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) end + + # ann emulator (developping) + if emulator + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to;emulator=emulator) + end return IMSRGobj end @@ -65,7 +70,7 @@ function read_imsrg_parameter!(fn::String,IMSRGobj::IMSRGobject) if @isdefined(maxnormOmega); IMSRGobj.maxnormOmega = maxnormOmega; end if @isdefined(eta_criterion); IMSRGobj.eta_criterion = eta_criterion; end if @isdefined(denominatorDelta); IMSRGobj.denominatorDelta = denominatorDelta;end - IMSRGobj.s[2] = min(IMSRGobj.dsmax,0.5) + IMSRGobj.s[2] = IMSRGobj.dsmax println("parameters in $fn will be used.") return nothing end @@ -82,11 +87,12 @@ function init_dictMonopole!(dictMonopole,Chan2b) pnrank = 2 + div(Tz,2) tdict = dictMonopole[pnrank] for (idx,ket) in enumerate(kets) - exists = get(tdict,ket,false) - if exists == false - tdict[ket] = valDictMonopole([0.0,0.0],[ [ch,idx,J] ]) - else - push!(tdict[ket].vals,[ch,idx,J]) + tkey = zeros(Int64,2) + tkey .= ket + if !haskey(tdict,tkey) + tdict[tkey] = valDictMonopole([0.0,0.0],[ [ch,idx,J] ]) + else + push!(tdict[tkey].vals,[ch,idx,J]) end end end @@ -192,12 +198,12 @@ function calc_Eta_atan!(HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,Ch eta1b = Eta1b[i]; eta1b .*= 0.0 end for (a,oa) in enumerate(sps) # a->core - if !oa.c;continue;end + if !oa.c[1];continue;end idx_a = div(a,2) + a%2 for (i,oi) in enumerate(sps) # i-> v/q (= not c) if a > i;continue;end if oa.tz != oi.tz;continue;end - if oi.c; continue;end + if oi.c[1]; continue;end pn = ifelse(oa.tz==-1,1,2) eta1b = Eta1b[pn] tf = f[pn] @@ -208,8 +214,8 @@ function calc_Eta_atan!(HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,Ch nume = 2 * tf[idx_a,idx_i] key[1] = a; key[2] = i if a > i; key[1] = i; key[2]= a; end - mono_ai = dMono[key].monopole[1] - deno = tf[idx_i,idx_i] - tf[idx_a,idx_a] + (oi.occ-oa.occ)*mono_ai + Delta + mono_ai = dMono[key].monopole[1] + deno = tf[idx_i,idx_i] - tf[idx_a,idx_a] + (oi.occ[1]-oa.occ[1])*mono_ai + Delta tmp = 0.5 * atan( nume / deno) eta1b[idx_i,idx_a] = tmp eta1b[idx_a,idx_i] = -tmp @@ -226,11 +232,11 @@ function calc_Eta_atan!(HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,Ch #println("ch $ch nket ",length(kets)) for ik in idxs_cc i,j = kets[ik] - ni = sps[i].occ; nj = sps[j].occ + ni = sps[i].occ[1]; nj = sps[j].occ[1] for ib in eachindex(kets) a,b = kets[ib] - na = sps[a].occ; nb = sps[b].occ - if sps[a].c || sps[b].c ; continue;end + na = sps[a].occ[1]; nb = sps[b].occ[1] + if sps[a].c[1] || sps[b].c[1] ; continue;end nume = 2 * Gam[ib,ik] deno = Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key) tmp = 0.5 * atan(nume / deno) @@ -275,6 +281,14 @@ function Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key;ver pnrank_aj = 3 - (a%2 + j%2); pnrank_bi = 3 - (b%2 + i%2) key[1] = i; key[2] = b; check_order_Mkey(key,pnrank_bi); Vm_bibi = dictMono[pnrank_bi][key].monopole[1] # p'h-p'h key[1] = a; key[2] = j; check_order_Mkey(key,pnrank_aj); Vm_ajaj = dictMono[pnrank_aj][key].monopole[1] # ph'-ph' + # key[1] = a; key[2] = b; check_order_Mkey(key,pnrank); Vm_abab = dictMono[pnrank][(key[1],key[2])].monopole[1] # pp'-pp' + # key[1] = i; key[2] = j; check_order_Mkey(key,pnrank); Vm_ijij = dictMono[pnrank][(key[1],key[2])].monopole[1] # hh'-hh' + # pnrank_ai = 3 - (a%2 + i%2); pnrank_bj= 3 - (b%2 + j%2) + # key[1] = a; key[2] = i; check_order_Mkey(key,pnrank_ai); Vm_aiai = dictMono[pnrank_ai][(key[1],key[2])].monopole[1] # ph-ph + # key[1] = b; key[2] = j; check_order_Mkey(key,pnrank_bj); Vm_bjbj = dictMono[pnrank_bj][(key[1],key[2])].monopole[1] # p'h'-p'h' + # pnrank_aj = 3 - (a%2 + j%2); pnrank_bi = 3 - (b%2 + i%2) + # key[1] = i; key[2] = b; check_order_Mkey(key,pnrank_bi); Vm_bibi = dictMono[pnrank_bi][(key[1],key[2])].monopole[1] # p'h-p'h + # key[1] = a; key[2] = j; check_order_Mkey(key,pnrank_aj); Vm_ajaj = dictMono[pnrank_aj][(key[1],key[2])].monopole[1] # ph'-ph' idx_a = div(a,2) + a%2; idx_b = div(b,2) + b%2 idx_i = div(i,2) + i%2; idx_j = div(j,2) + j%2 pn_a = 2 - a%2; pn_b = 2 - b%2; pn_i = 2 - i%2; pn_j = 2 - j%2 @@ -291,6 +305,7 @@ print flowstatus s,E0,1b&2b norm for Omega, 1b&2b norm for Eta, Ncomm, nwritten """ function print_flowstatus(istep,s,ncomm,norms,IMSRGobj) if istep == 0 + println(" # of 2b-ch ",length(IMSRGobj.Omega.twobody)) println(" step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten") end E0 = IMSRGobj.H.zerobody[1] @@ -305,25 +320,27 @@ end """ make_PandyaKets(emax,HFobj) -To prepare "kets" for Pandya transformation. For ordinary two-body channels, kets like `|i,j=i;J=odd>` with ``={n,l,j,tz}` are hindered, but necessary for Pandya transformation. +To prepare "kets" for Pandya transformation. +For ordinary two-body channels, kets like `|i,j=i;J=odd>` with ``={n,l,j,tz}` are hindered, but necessary for Pandya transformation. """ -function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) +function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered,Chan2b) Chan2b_Pandya = chan2b[ ] MS = HFobj.modelspace;sps = MS.sps dim1b = div(length(sps),2) Jmax = 2*emax+1 nchan = nchanP = 0 - ns = Vector{Int64}[ ] - ns_addinv = Vector{Int64}[ ] + ns = NTuple{4,Int64}[ ] + ns_addinv = NTuple{4,Int64}[ ] + for Tz = -2:2:2 ## pp/pn/nn for prty = 1:-2:-1 for J = 0:Jmax - kets = Vector{Int64}[ ] + kets = NTuple{2,Int64}[ ] nhh = nph = 0 for a = 1:2*dim1b - oa = sps[a]; la = oa.l; ja = oa.j; tza = oa.tz; na = oa.occ + oa = sps[a]; la = oa.l; ja = oa.j; tza = oa.tz; na = oa.occ[1] for b=a:2*dim1b - ob = sps[b]; lb = ob.l; jb = ob.j; tzb = ob.tz; nb = ob.occ + ob = sps[b]; lb = ob.l; jb = ob.j; tzb = ob.tz; nb = ob.occ[1] aTz = abs(tza+tzb) if aTz != abs(Tz); continue;end if tri_check(ja//2,jb//2,J)==false;continue;end @@ -331,20 +348,19 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) if prty != tprty; continue;end if (na != 0.0) && (nb !=0.0); nhh +=1;end if (na*nb ==0.0) && (na+nb!=0.0);nph +=1;end - push!(kets,[a,b]) + push!(kets,(a,b)) end end nchan += 1 nket = length(kets) - if nket > 0 + if nket > 0 if Tz == -2 # for addinv - push!(ns_addinv,[nchan,nket,nhh,nph]) + push!(ns_addinv,(nchan,nket,nhh,nph)) else - nchanP += 1 - nket = length(kets) - push!(Chan2b_Pandya, chan2b(Tz,prty,J,kets)) - push!(ns,[nchan,nket,nhh,nph]) - push!(ns_addinv,[nchan,nket,nhh,nph]) + nchanP += 1 + push!(Chan2b_Pandya, chan2b(Tz,prty,J,kets,nket)) + push!(ns,(nchan,nket,nhh,nph)) + push!(ns_addinv,(nchan,nket,nhh,nph)) end end end @@ -354,7 +370,7 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered) nkets = [ ns[i][2] for i in eachindex(ns)] idxs = sortperm(nkets,rev=true) sortedChan2b = chan2b[] - sorted_ns = Vector{Int64}[] + sorted_ns = NTuple{4,Int64}[] dict_ch2ich = Dict{Int64,Int64}() for (ich,idx) in enumerate(idxs) push!(sortedChan2b,Chan2b_Pandya[idx]) @@ -378,8 +394,8 @@ function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD) mat_nab_bar = zeros(Float64,nket,nket) @inbounds for idx_ab = 1:nket a,b = tkets[idx_ab] - na = sps[a].occ - nb = sps[b].occ + na = sps[a].occ[1] + nb = sps[b].occ[1] nab = 1.0 * (na * nb) nab_bar = 1.0 * (1-na)*(1-nb) mat_nab[idx_ab,idx_ab] = nab @@ -397,7 +413,7 @@ numbers_Pandya:[ch,nKet_cc,nhh,nph] for ich (channel index of Chan2b_Pandya) """ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) Chan2b = Chan2bD.Chan2b - numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,dict_ch2ich = make_PandyaKets(binfo.emax,HFobj) + numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,dict_ch2ich = make_PandyaKets(binfo.emax,HFobj,Chan2b) MS = HFobj.modelspace; sps = MS.sps ##prep occupation matrix for na*nb and nabar*nbbar @@ -413,15 +429,15 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b Mat_pp = zeros(Float64,nhh,nhh);Mat_hh = zeros(Float64,nhh,nhh) Mat_ph = zeros(Float64,nph,nph) for (i,idx) in enumerate(hhidx) #this is right! pp from hh! - a,b = kets[idx]; na = sps[a].occ; nb = sps[b].occ + a,b = kets[idx]; na = sps[a].occ[1]; nb = sps[b].occ[1] Mat_pp[i,i] = (1-na)*(1-nb) end for (i,idx) in enumerate(hhidx) - a,b = kets[idx]; na = sps[a].occ; nb = sps[b].occ + a,b = kets[idx]; na = sps[a].occ[1]; nb = sps[b].occ[1] Mat_hh[i,i] = na*nb end for (i,idx) in enumerate(phidx) - a,b = kets[idx]; na = sps[a].occ; nb = sps[b].occ + a,b = kets[idx]; na = sps[a].occ[1]; nb = sps[b].occ[1] Mat_ph[i,i] = (1-na)*(1-nb) #+ na *nb end push!(Mats_hh,Mat_hh) @@ -446,7 +462,7 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b tbc = Chan2b_Pandya[ich]; tkets = tbc.kets target = dict_ich_idx_from_ketcc[ich] for (idx,ket) in enumerate(tkets) - tkey = ket[1] * ofst + ket[2] + tkey = get_nkey2_arr(ket) target[tkey] = idx end end @@ -464,58 +480,32 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b dict_ich_idx_from_ketcc,XYbars,Zbars,PhaseMats,tMat,dict_ch2ich,keys6j,util122,Mats_hh,Mats_pp,Mats_ph) end -function lookup_twobody(a,d,c,b,ja,jd,jc,jb,Jtar,lookup,O2b,Chan2b,key6j;verbose=false) - phase = 1.0 - key1 = @view key6j[1:2]; key1[1] = a; key1[2] = d - key2 = @view key6j[3:4]; key2[1] = c; key2[2] = b - if a > d; key1[1] = d; key1[2] = a; phase *= (-1)^(div(ja+jd,2)+Jtar+1); end - if c > b; key2[1] = b; key2[2] = c; phase *= (-1)^(div(jb+jc,2)+Jtar+1); end - ad_candidates = lookup[key1] - cb_candidates = lookup[key2] - #println("adcb $a $d $c $b key1 $key1 key2 $key2 J $Jtar $ad_candidates") - tbme = 0.0 - for ad_cand in ad_candidates - ch,idx_ad = ad_cand - if Chan2b[ch].J != Jtar;continue;end - for cb_cand in cb_candidates - ch_cb,idx_cb = cb_cand - if ch != ch_cb; continue;end - ta,td = Chan2b[ch].kets[idx_ad] - tc,tb = Chan2b[ch].kets[idx_cb] - sqfac = ifelse(ta==td,sqrt(2.0),1.0) * ifelse(tc==tb,sqrt(2.0),1.0) - tbme += O2b[ch][idx_ad,idx_cb] * phase * sqfac - #println("hit@ch=$ch idx_ad $idx_ad ta td $ta $td idx_cb $idx_cb tc tb $tc $tb") - end - end - return tbme -end - -function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,key6j,orientation="N") +function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,to,orientation="N") Chan2b = Chan2bD.Chan2b MS = HFobj.modelspace; sps = MS.sps J_cc = tbc_cc.J + tkets = tbc_cc.kets O2b = O.twobody herm = ifelse(O.hermite,1.0,-1.0) - ch_cc,nKets_cc,nhh,nph = numbers_ch - nph_kets = nhh + nph - hit_ph = 0 + nph_kets = numbers_ch[3] + numbers_ch[4] d6j_lj = dWS.d6j_lj - Dict_chidx_from_ketJ = Chan2bD.dict_ch_idx_from_ket - for ibra = 1:nKets_cc #ph_kets - bra_cc = tbc_cc.kets[ibra] + tdict = Chan2bD.dict_ch_idx_from_ket + hit_ph = 0 + @inbounds for ibra in eachindex(tkets) + bra_cc = tkets[ibra] a,b = bra_cc - if (sps[a].occ +sps[b].occ == 0.0);continue;end + if (sps[a].occ[1] +sps[b].occ[1] == 0.0);continue;end hit_ph += 1 # to consider a > b case for ab_case = 0:1 # 0-> |a,b> 1->|b,a> a = bra_cc[1 + ab_case] b = bra_cc[2 - ab_case] - na = sps[a].occ; nb = sps[b].occ - ja = sps[a].j; jb = sps[b].j + na = sps[a].occ[1]; ja = sps[a].j + nb = sps[b].occ[1]; jb = sps[b].j na_nb_factor = na-nb bra_shift = 0 if a == b && ab_case==1 - bra_shift=nph_kets + bra_shift = nph_kets end if (na != 0.0 && nb == 0.0) bra_shift = 0 @@ -524,27 +514,20 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,ke else bra_shift = ifelse(ab_case==0,0,nph_kets) end - for iket_cc = 1:nKets_cc - ket_cc = tbc_cc.kets[iket_cc] - c,d = ket_cc - jc = sps[c].j; jd = sps[d].j + for iket_cc in eachindex(tkets) + c,d = tkets[iket_cc] Tz = sps[a].tz + sps[d].tz - if (sps[a].tz + sps[d].tz) != (sps[b].tz + sps[c].tz);continue;end + if Tz != (sps[b].tz + sps[c].tz);continue;end + jc = sps[c].j; jd = sps[d].j jmin = max(div(abs(ja-jd),2), div(abs(jc-jb),2)) jmax = min(div(ja+jd,2),div(jc+jb,2)) - Obar = 0.0 - for J_std = jmin:jmax - if !tri_check(ja,jd,2*J_std);continue;end - if !tri_check(jb,jc,2*J_std);continue;end - if abs(Tz)==2 && J_std %2 ==1 && (b==c || a==d);continue;end - # nkey = get_nkey_from_key6j(ja,jb,jc,jd,J_std) - # sixj = tdict[nkey] - sixj = call_d6j(ja,jb,J_cc*2,jc,jd,J_std*2,d6j_lj) - if abs(sixj) <= 1.e-8;continue;end - lookup = Dict_chidx_from_ketJ[1+div(Tz+2,2)][J_std+1] - tbme = lookup_twobody(a,d,c,b,ja,jd,jc,jb,J_std,lookup,O2b,Chan2b,key6j) - Obar -= (2*J_std + 1) * sixj * tbme - end + tf_skip = (Tz!=0 && (b==c || a==d)) + jmin = ifelse(tf_skip&&jmin%2==1,jmin+1,jmin) + jmax = ifelse(tf_skip&&jmax%2==1,jmax-1,jmax) + if jmin > jmax; continue;end + jstep = ifelse(tf_skip,2,1) + Obar = inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,tdict,O2b,Chan2b,d6j_lj) + if orientation == "N" # for Y Obar_ph[hit_ph+bra_shift,iket_cc] = Obar elseif orientation =="T" # for X @@ -558,12 +541,61 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,ke return nothing end +function inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,subdict,O2b::Vector{Matrix{Float64}},Chan2b::Vector{chan2b},d6j_lj) + Obar = 0.0 + for J_std = jmin:jstep:jmax + sixj = call_d6j(ja,jb,J_cc*2,jc,jd,J_std*2,d6j_lj) + if abs(sixj) < 1.e-8;continue;end + tbme = lookup_twobody(a,d,c,b,ja,jd,jc,jb,J_std,Tz,subdict,O2b,Chan2b) + Obar -= (2*J_std+1) * sixj * tbme + end + return Obar +end + +function lookup_twobody(a::Int64,d::Int64,c::Int64,b::Int64,ja::Int64,jd::Int64,jc::Int64,jb::Int64,Jtar::Int64,Tz::Int64, + lookup::Dict{UInt64,NTuple{2,Int64}},O2b::Vector{Matrix{Float64}},Chan2b)::Float64 + phase = 1.0 + ch, idx_ad, phase_val = get_lookup_ketJT(a,d,ja,jd,Jtar,Tz,lookup) + phase *= phase_val + + tkets = Chan2b[ch].kets + #if tbc.J != Jtar;println("tbc.J != Jtar $Jtar");return 0.0; end + + ch_cb,idx_cb,phase_val = get_lookup_ketJT(c,b,jc,jb,Jtar,Tz,lookup) + phase *= phase_val + #if ch != ch_cb;println("ch != ch_cb"); return 0.0;end + + ta,td = tkets[idx_ad] + tc,tb = tkets[idx_cb] + sqfac = ifelse(ta==td,sqrt(2.0),1.0) * ifelse(tc==tb,sqrt(2.0),1.0) + sqfac *= phase + me = O2b[ch][idx_ad,idx_cb] + return me * sqfac +end + +function get_lookup_ketJT(i::Int64,j::Int64,ji::Int64,jj::Int64,J::Int64,Tz::Int64,lookup::Dict{UInt64,NTuple{2,Int64}}) + phase = 1.0 + if i > j + nkey = get_nkey4_ketJT(j,i,J,Tz) + if (div(ji+jj,2)+J+1)%2 == 1 + phase *= -1.0 + end + ch, idx = lookup[nkey] + return ch, idx,phase + else + nkey = get_nkey4_ketJT(i,j,J,Tz) + ch, idx = lookup[nkey] + return ch, idx,phase + end +end + function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="NS",Hsample=false,num_Hsample=50,modsample=1) Chan2b = Chan2bD.Chan2b - ncomm = IMSRGobj.Ncomm + ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s smax = IMSRGobj.smax + dsmax = IMSRGobj.dsmax maxnormOmega=IMSRGobj.maxnormOmega eta_criterion = IMSRGobj.eta_criterion norms = zeros(Float64,4) @@ -588,59 +620,159 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR println("valence_generator=$valence_generator is not supported now");exit() end end - if debugmode == 2; write_omega_bin(binfo,Chan2b,0,H0;Oplabel="HF");end set_dictMonopole!(dictMono,HFobj,Hs.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) tmpOp = deepcopy(IMSRGobj.Omega) gatherer = ifelse(magnusmethod=="huntergather",deepcopy(IMSRGobj.Omega),nothing) nOmega = deepcopy(IMSRGobj.Omega) Nested = deepcopy(IMSRGobj.Omega) - istep = 0; print_flowstatus(istep,s,ncomm,norms,IMSRGobj) + istep = 0; print_flowstatus(istep,s,ncomm,norms,IMSRGobj) + + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op = get_non0omega_idxs(HFobj,nOmega) + fvec = get_fvec_from_Op(s, nOmega, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + gather_omega_sofar_write(Hsample, 0, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) @timeit to "IMSRG flow" for istep = 1:maxstep - if sqrt(norms[3]^2+norms[4]^2) < eta_criterion;break;end - ds = min(ds,smax-s) + if istep <= 30 + ds = min(ds,smax-s) + else + ds = max(dsmax,0.5) + end s += ds IMSRGobj.s[1] = s; IMSRGobj.s[2] = ds - #debug_print(debugmode,Hs,Omega,eta,"s") + ## OmegaCheck if magnusmethod == "huntergather" GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs, ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) - elseif magnusmethod == "split" - NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) - elseif magnusmethod == "" || magnusmethod == "NS" + elseif magnusmethod == "" + NewOmega(s, Omega, nOmega, binfo, Chan2bD, HFobj, IMSRGobj) + elseif magnusmethod == "no-split" || magnusmethod == "NS" aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) else println("magnusmethod=$magnusmethod is not supported!");exit() end # Eta * ds for Euler step (assuming Magnus expansion) aOp!(eta,ds) + ## Calc. Omega(s+ds) BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) ## IMSRGobj.H updated to H(s+ds) BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - #debug_print(debugmode,Hs,nOmega,eta,"s+ds") set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) + if Hsample && (istep <= num_Hsample && istep % modsample == 0) + gather_omega_sofar_write(Hsample,istep, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) + end print_flowstatus(istep,s,ncomm,norms,IMSRGobj) - if s >= smax;break;end + if sqrt(norms[3]^2+norms[4]^2) < eta_criterion || s >= smax + aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) + write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega,s,IMSRGobj.H.zerobody[1]) + gather_omega_sofar_write(Hsample,istep+1, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) + IMSRGobj.n_written_omega[1] += 1 + break + end end - aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) - write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega) - IMSRGobj.n_written_omega[1] += 1 - if debugmode == 2; write_omega_bin(binfo,Chan2b,0,Hs;Oplabel="Hs");end return nothing -end -function NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) +end + +function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, + HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to, + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;debug_mode=true,magnusmethod="") + if !Hsample; return nothing;end + splitting = ifelse(magnusmethod!="",true,false) + fvec .*= 0.0 + ncom = zeros(Int64,3) + norms = zeros(Float64,3) + tildeO = deepcopy(nOmega); aOp!(tildeO,0.0) + tmpOp = deepcopy(tildeO) + tmpOp2 = deepcopy(tildeO) + Nested = deepcopy(tildeO) + tOmega = deepcopy(tildeO) + + if splitting + nw = IMSRGobj.n_written_omega[1] + for i = 1:nw + aOp!(tOmega,0.0) + read_omega_bin!(binfo,Chan2bD.Chan2b,i,tOmega) + BCH_Product(tOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) + end + BCH_Product(nOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) + else + aOp1_p_bOp2!(nOmega,tildeO,1.0,0.0) + end + get_fvec_from_Op!(s, fvec, tildeO, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + write_fvec_bin(binfo,fvec,istep,s,IMSRGobj.H.zerobody[1];label="omega") + get_fvec_from_Op!(s, fvec, IMSRGobj.eta, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + write_fvec_bin(binfo,fvec,istep,s,IMSRGobj.H.zerobody[1];label="eta") + + + # println("\n------------------------------------------\nistep $istep s $s ") + # # store sequential Operators + # Ops = Operator[ ] + # for i = 1:nw + # aOp!(tOmega,0.0) + # read_omega_bin!(binfo,Chan2bD.Chan2b,i,tOmega) + # push!(Ops,deepcopy(tOmega)) + # end + # push!(Ops,deepcopy(nOmega)) + + # # sequential flow + # aOp!(tildeO,0.0) + # Hflow = deepcopy(HFobj.H) + # Oprod = deepcopy(nOmega); aOp!(Oprod,0.0) + # ncom_flow = zeros(Int64,3) + # for i = 1:nw+1 + # tOp = Ops[i] + # #BCH_Product(tildeO,tOp,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # BCH_Product_acc(tOp,tildeO,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) + # BCH_Transform(Ops[i],Hflow,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # aOp1_p_bOp2!(tmpOp,Hflow,1.0,0.0) + # println("step $i Eseq ",Hflow.zerobody[1] ) + # end + + # println("E seq. ", @sprintf("%12.4f",Hflow.zerobody[1]), + # " H ", @sprintf("%15.8e",getNorm(Hflow,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b)), + # " H1b ", @sprintf("%12.6e",getNorm1b(Hflow.onebody,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps)), + # " H2b ", @sprintf("%12.6e",getNorm2b(Hflow.twobody,Chan2bD.Chan2b)), + # " Oprod ", @sprintf("%12.6e",getNorm(tildeO,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b))) + + # # flow with Oproduct + # Hprod = deepcopy(HFobj.H) + # ncom_prod = zeros(Int64,3) + # BCH_Transform(tildeO,Hprod,tmpOp,tmpOp2,Nested,ncom_prod,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # aOp1_p_bOp2!(tmpOp,Hprod,1.0,0.0) + + # println("E prod. ", @sprintf("%12.4f",Hprod.zerobody[1]), + # " H ", @sprintf("%15.8e",getNorm(Hprod,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b)), + # " H1b ", @sprintf("%12.6e",getNorm1b(Hprod.onebody,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps)), + # " H2b ", @sprintf("%12.6e",getNorm2b(Hprod.twobody,Chan2bD.Chan2b)) + # ) + # println("ncom_flow $(ncom_flow[1]) ncom_prod $(ncom_prod[1])") + + # end + ### from vec + # pid = getpid() + # fn = "flowomega/omega_vec_$(pid)$(binfo.nuc.cnuc)_$(num).bin" + # fvec = read_fvec_bin(fn) + # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + # Omegavec = deepcopy(tOmega) + + + return nothing +end + +function NewOmega(s, Omega, nOmega, binfo, Chan2bD, HFobj, IMSRGobj) maxnormOmega = IMSRGobj.maxnormOmega MS = HFobj.modelspace; p_sps =MS.p_sps; n_sps=MS.n_sps Chan2b = Chan2bD.Chan2b - dim1b = size(Omega.onebody[1])[1] if getNorm(nOmega,p_sps,n_sps,Chan2b) >= maxnormOmega - write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega) + write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega,s,IMSRGobj.H.zerobody[1]) IMSRGobj.n_written_omega[1] += 1 aOp!(Omega,0.0) H0 = IMSRGobj.H0 @@ -656,7 +788,7 @@ end write_omega_bin(binfo,n_written,Omega) Function to write temporary binary files of Operator matrix elements, when spliting the flow. """ -function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Omega::Operator;Oplabel="Omega") +function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Omega::Operator,s::Float64,E0::Float64;Oplabel="Omega") if !isdir("flowOmega") && n_written==0 run(`mkdir flowOmega`) end @@ -676,6 +808,8 @@ function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Om push!(JPTzs,[J,P,Tz]) end io = open(fname,"w") + write(io,s) + write(io,E0) write(io,Int64(dim1b)) for i =1:dim1b for j=1:dim1b @@ -691,7 +825,7 @@ function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Om write(io,dims) for ch = 1:nch for n = 1:3 - write(io,JPTzs[ch][1]) + write(io,Int64(JPTzs[ch][n])) end end for ch = 1:nch @@ -713,9 +847,12 @@ end read written Omega file and update ```Op::Operator``` """ function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Operator,verbose=false;Oplabel="Omega") + aOp!(Op,0.0) pid = getpid() fn = "flowOmega/$(Oplabel)_$pid"*binfo.nuc.cnuc*"_$nw.bin" io = open(fn,"r") + s = read(io,Float64) + E = read(io,Float64) dim1b = read(io,Int64) for i = 1:dim1b for j=1:dim1b @@ -788,7 +925,7 @@ function Gethhph(kets,sps) idx_hhph = Int64[ ] for (idx,ket) in enumerate(kets) p,q = ket - occs = sps[p].occ + sps[q].occ + occs = sps[p].occ[1] + sps[q].occ[1] if occs != 0.0; push!(idx_hhph,idx);end end return idx_hhph @@ -811,9 +948,9 @@ Constructor for IMSRGobject - `n_written_omega::Int` # of written Omega by splitting to solve IMSRGflow - `Ncomm::Vector{Int}` # of commutator evaluated during IMSRG flow """ -function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=0.5,maxnormOmega=0.25,eta_criterion=1.e-6,denominatorDelta=0.0) +function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=1.0,maxnormOmega=0.25,eta_criterion=1.e-6,denominatorDelta=0.0) tf = isfile(filename) - ds = min(dsmax,0.5) + ds = min(dsmax,1.0) s = [0.0,ds] E0 = HFobj.E0 fp = copy(HFobj.H.onebody[1]) @@ -840,12 +977,12 @@ end consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to;emulator=false) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" println("Operator:$c_op") - eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to) + eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to;emulator=emulator) push!(effOperators,eOp) else println("IMSRG flow of Operator=$c_op is not supported now ") @@ -874,10 +1011,10 @@ function update_core_in_sps!(binfo,HFobj) nconfs_core = naive_filling(n_sps,cN,binfo.emax) ini_occ!(pconfs_core,occ_p,nconfs_core,occ_n) for i = 1:dim1b - pTF = p_sps[i].occ==1.0 - nTF = n_sps[i].occ==1.0 - p_sps[i].c = sps[2*(i-1)+1].c = ifelse(pTF,true,false) - n_sps[i].c = sps[2*i].c = ifelse(nTF,true,false) + pTF = p_sps[i].occ[1]==1.0 + nTF = n_sps[i].occ[1]==1.0 + p_sps[i].c[1] = sps[2*(i-1)+1].c[1] = ifelse(pTF,true,false) + n_sps[i].c[1] = sps[2*i].c[1] = ifelse(nTF,true,false) end return nothing end @@ -902,8 +1039,8 @@ function set_sps_to_core!(binfo,HFobj) for i = 1:dim1b cp = ifelse(occ_p[i,i]==1.0,1,0) cn = ifelse(occ_n[i,i]==1.0,1,0) - p_sps[i].occ = sps[2*(i-1)+1].occ = cp - n_sps[i].occ = sps[2*i].occ = cn + p_sps[i].occ[1] = sps[2*(i-1)+1].occ[1] = cp + n_sps[i].occ[1] = sps[2*i].occ[1] = cn end return nothing end @@ -928,8 +1065,8 @@ function set_sps_to_modelspace!(binfo,HFobj) for i = 1:dim1b cp = ifelse(occ_p[i,i]==1.0,1,0) cn = ifelse(occ_n[i,i]==1.0,1,0) - p_sps[i].occ = sps[2*(i-1)+1].occ = cp - n_sps[i].occ = sps[2*i].occ = cn + p_sps[i].occ[1] = sps[2*(i-1)+1].occ[1] = cp + n_sps[i].occ[1] = sps[2*i].occ[1] = cn end return nothing -end \ No newline at end of file +end diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index 2c5968eb..3395e04b 100644 --- a/src/IMSRG.jl/valencespace.jl +++ b/src/IMSRG.jl/valencespace.jl @@ -49,11 +49,11 @@ function check_major_valencespace(str::String,HFobj,v) tsps = ifelse(o.tz==-1,p_sps,n_sps)[idx] if [o.n,o.l,o.j,o.tz] in target_nljtz push!(v,i) - o.v = tsps.v = true - o.c = tsps.c = false + o.v[1] = tsps.v[1] = true + o.c[1] = tsps.c[1] = false else - if o.occ == 0.0 - o.q = tsps.q = true + if o.occ[1] == 0.0 + o.q[1] = tsps.q[1] = true end end end @@ -94,14 +94,14 @@ function update_vsspace_chs!(HFobj,valencespace,Chan2b) kets = tbc.kets for (ik,ket) in enumerate(kets) i,j = ket - v_i = ifelse(sps[i].v,1,0) - v_j = ifelse(sps[j].v,1,0) + v_i = ifelse(sps[i].v[1],1,0) + v_j = ifelse(sps[j].v[1],1,0) ## cc - if sps[i].c && sps[j].c + if sps[i].c[1] && sps[j].c[1] add_ch_ket!(ch,ik,cc) end ## vc or qc case - if (sps[i].c || sps[j].c) && !(sps[i].c && sps[j].c) + if (sps[i].c[1] || sps[j].c[1]) && !(sps[i].c[1] && sps[j].c[1]) if v_i+v_j == 1 add_ch_ket!(ch,ik,vc) else @@ -112,9 +112,9 @@ function update_vsspace_chs!(HFobj,valencespace,Chan2b) if v_i + v_j == 2 # if you need additional truncations, specify here add_ch_ket!(ch,ik,vv) - elseif v_i + v_j == 1 && (sps[i].q || sps[j].q) + elseif v_i + v_j == 1 && (sps[i].q[1] || sps[j].q[1]) add_ch_ket!(ch,ik,qv) - elseif sps[i].q && sps[j].q + elseif sps[i].q[1] && sps[j].q[1] add_ch_ket!(ch,ik,qq) end end @@ -144,18 +144,18 @@ function calc_Eta_smatan!(HFobj::HamiltonianNormalOrdered,IMSRGobj,Chan2b,dictMo tz_pn = ifelse(pn==1,-1,1) for (a,oa) in enumerate(sps) if oa.tz != tz_pn;continue;end - if oa.q == true;continue;end + if oa.q[1];continue;end idx_a = div(a,2) +a%2 for (i,oi) in enumerate(sps) if i==a;continue;end if oi.tz != tz_pn; continue;end - if oi.c; continue;end + if oi.c[1]; continue;end idx_i = div(i,2) + i%2 nume = 2 * tf[idx_a,idx_i] key[1] = a; key[2] = i if a > i; key[1] = i; key[2]= a; end mono_ai = dMono[key].monopole[1] - deno = tf[idx_i,idx_i] -tf[idx_a,idx_a] + (oi.occ-oa.occ)*mono_ai + Delta + deno = tf[idx_i,idx_i] -tf[idx_a,idx_a] + (oi.occ[1]-oa.occ[1])*mono_ai + Delta tmp = 0.5 * atan( nume / deno) eta1b[idx_i,idx_a] = tmp eta1b[idx_a,idx_i] = -tmp @@ -172,17 +172,17 @@ function calc_Eta_smatan!(HFobj::HamiltonianNormalOrdered,IMSRGobj,Chan2b,dictMo for ik in eachindex(kets) # to be cc/vc (cq is not considered) i,j = kets[ik] oi =sps[i]; oj = sps[j] - if !oi.c && !oj.c;continue;end - ni = oi.occ; nj = oj.occ + if !oi.c[1] && !oj.c[1];continue;end + ni = oi.occ[1]; nj = oj.occ[1] #if ni + nj == 1 && (oi.q || oj.q); continue;end - if (ni*nj==0.0 && ni+nj!=0.0) && (oi.q || oj.q); continue;end + if (ni*nj==0.0 && ni+nj!=0.0) && (oi.q[1] || oj.q[1]); continue;end tz_ij = oi.tz + oj.tz if tz_ij != Tz;continue;end for ib in eachindex(kets) # to be vv/qv/qq a,b = kets[ib] oa = sps[a]; ob = sps[b] - if oa.c || ob.c; continue;end - na = oa.occ; nb = ob.occ + if oa.c[1] || ob.c[1]; continue;end + na = oa.occ[1]; nb = ob.occ[1] tz_ab = oa.tz + ob.tz if tz_ab != Tz;continue;end nume = 2 * Gam[ib,ik] @@ -195,13 +195,13 @@ function calc_Eta_smatan!(HFobj::HamiltonianNormalOrdered,IMSRGobj,Chan2b,dictMo ### decoupling of valence - qspace for ik in eachindex(kets) # to be vv i,j = kets[ik] - if !sps[i].v || !sps[j].v; continue;end - ni = sps[i].occ; nj = sps[j].occ + if !sps[i].v[1] || !sps[j].v[1]; continue;end + ni = sps[i].occ[1]; nj = sps[j].occ[1] for ib in eachindex(kets) # to be qv/qq a,b = kets[ib] - if sps[a].c || sps[b].c; continue;end - if !sps[a].q && !sps[b].q; continue;end - na = sps[a].occ; nb = sps[b].occ + if sps[a].c[1] || sps[b].c[1]; continue;end + if !sps[a].q[1] && !sps[b].q[1]; continue;end + na = sps[a].occ[1]; nb = sps[b].occ[1] nume = 2 * Gam[ib,ik] deno = Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key) tmp = 0.5 * atan(nume / deno) @@ -247,7 +247,7 @@ function write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,vspac vp_sps = Int[ ] vn_sps = Int[ ] for (a,oa) in enumerate(sps) - if !oa.v;continue;end + if !oa.v[1];continue;end pn = ifelse(oa.tz==-1,1,2) if pn == 1 push!(vp_sps,a) @@ -276,7 +276,7 @@ function write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,vspac println(io, txt) for (a,oa) in enumerate(sps) - if !oa.v;continue;end + if !oa.v[1];continue;end idx_a = div(a,2) +a%2 pn = ifelse(oa.tz==-1,1,2) spe = f[pn][idx_a,idx_a] diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index fa917bb0..a73ed0fe 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -1,7 +1,9 @@ module NuclearToolkit +using AssociatedLegendrePolynomials using Base.Threads using Combinatorics +using FLoops using Glob using LatinHypercubeSampling using LaTeXStrings @@ -29,6 +31,7 @@ include("chiEFTint/renorm.jl") include("chiEFTint/threebodyforce.jl") include("chiEFTint/threebody_Jacobi.jl") include("chiEFTint/threebody_JacobiHO.jl") +include("chiEFTint/threebody_lab.jl") include("chiEFTint/matter.jl") include("chiEFTint/nn_sampling.jl") export make_chiEFTint @@ -50,6 +53,8 @@ export hf_main include("IMSRG.jl/imsrg_util.jl") include("IMSRG.jl/commutator.jl") include("IMSRG.jl/valencespace.jl") +#include("IMSRG.jl/emulator_imsrg.jl") +export imsrg_flow_check ### ShellModel.jl include("ShellModel/shellmodel_main.jl") diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index 466f591c..ff56cb6e 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -217,8 +217,11 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, if print_evec print("\n") - for (nth,Rv) in enumerate(Rvecs) - print_vec("nth = "*@sprintf("%4i",nth),Rv;long=true) + # for (nth,Rv) in enumerate(Rvecs) + # print_vec("nth = "*@sprintf("%4i",nth),Rv;long=true) + # end + if target_nuc == "Li6" + svd_li6(Rvecs) end end diff --git a/src/ShellModel/trans_snt_msnt.jl b/src/ShellModel/trans_snt_msnt.jl index 5d708737..f881b894 100644 --- a/src/ShellModel/trans_snt_msnt.jl +++ b/src/ShellModel/trans_snt_msnt.jl @@ -1,4 +1,3 @@ - function make_dict_convention(similar_to_prevwork::Bool) dict_sps = Dict{Int64,Int64}() if similar_to_prevwork @@ -127,30 +126,30 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o @sprintf("%5i",qbit_c),@sprintf("%5i",qbit_d), @sprintf("%5i",Jket), @sprintf("%15.6f",tbme_M)) end end - # if true && pnrank == 2 # Li6 - # #for J = 0:10 - # for J = 2:3 - # idx = idxs[J+1] - # if length(idx) == 0; continue; end - # submat = mat[idx,idx] - # evals,evecs = eigen(submat) - # println("J $J idx $idx") - # for nn = 1:length(idx) - # ket = kets[pnrank][idx[nn]] - # M = m_sps[ket.a][5] + m_sps[ket.b][5] - # print("|$(ket.a) $(ket.b);M=$M> ") - # end - # print("\n") - # for nn = 1:length(idx) - # print_vec("", submat[nn,:]) - # end - # for nn = 1:length(evals) - # if abs(evals[nn]) < 1.e-12; continue;end - # vec = evecs[:,nn] - # print_vec(" E "*@sprintf("%15.6f",evals[nn]), vec) - # end - # end - # end + if true && pnrank == 2 # Li6 + #for J = 0:10 + for J = 2:3 + idx = idxs[J+1] + if length(idx) == 0; continue; end + submat = mat[idx,idx] + evals,evecs = eigen(submat) + println("J $J idx $idx") + for nn = 1:length(idx) + ket = kets[pnrank][idx[nn]] + M = m_sps[ket.a][5] + m_sps[ket.b][5] + print("|$(ket.a) $(ket.b);M=$M> ") + end + print("\n") + for nn = 1:length(idx) + print_vec("", submat[nn,:]) + end + for nn = 1:length(evals) + if abs(evals[nn]) < 1.e-12; continue;end + vec = evecs[:,nn] + print_vec(" E "*@sprintf("%15.6f",evals[nn]), vec) + end + end + end end return nothing end @@ -176,3 +175,42 @@ function main_trans_msnt(fn,target_nuc,target_Js=[];similar_to_prevwork=false) mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) end + +function svd_li6(Rvecs) + println("svd_li6 function is called. This is only used for Li6 on the p-shell space.") + dict_sps = Dict(1=>[3,3],2=>[1,1],3=>[1,4],4=>[4,1],5=>[4,4], + 6=>[2,2],7=>[2,5],8=>[5,2],9=>[5,5],10=>[6,6]) + nsps = 6 + Mat = zeros(Float64,nsps,nsps) + for n = 1:length(Rvecs) + Rvec = Rvecs[n] + println("n $n") + for i = 1:length(Rvec) + idxs = dict_sps[i] + Mat[idxs[1],idxs[2]] = Rvec[i] + end + for j = 1:nsps + print_vec("",Mat[j,:];long=true) + end + SVD = LinearAlgebra.svd(Mat) + U = SVD.U; Sig = Diagonal(SVD.S); Vt = SVD.Vt; V = Vt' + println("U") + for j = 1:nsps + print_vec("",U[j,:];long=true) + end + println("Sig") + for j = 1:nsps + print_vec("",Sig[j,:];long=true) + end + println("V") + for j = 1:nsps + print_vec("",V[j,:];long=true) + end + println("") + # println("Vt") + # for j = 1:nsps + # print_vec("",Vt[j,:]) + # end + Mat .= 0.0 + end +end \ No newline at end of file diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index afe08ee8..e19d783f 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -99,7 +99,7 @@ function TMtrans(chiEFTobj::ChiralEFTobject,dWS,to;writesnt=true) izs = izs_ab[ich] vv = zeros(Float64,ndim,ndim) vv_2n3n = zeros(Float64,ndim,ndim) - @timeit to "vtrans" @inbounds @threads for i = 1:ndim + @timeit to "vtrans" @inbounds @floop for i = 1:ndim iza,ia,izb,ib = izs[i] @inbounds for j = 1:i izc,ic,izd,id= izs[j] @@ -355,7 +355,7 @@ function HObracket_d6j(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, dc end end end - return r * phase + return r * phase end """ @@ -398,20 +398,22 @@ function vtrans(chiEFTobj::ChiralEFTobject,dWS,pnrank,izz,ip,Jtot,iza,ia,izb,ib, lmax1=min(Jtot+S,la+lb); lmin1=max(abs(Jtot-S),abs(la-lb)); if lmin1 > lmax1;continue;end lmax2=min(Jtot+S,lc+ld); lmin2=max(abs(Jtot-S),abs(lc-ld)); if lmin2 > lmax2;continue;end @inbounds for Lam=lmin1:lmax1 - x1 = sqrt((jda+1.0)*(jdb+1.0)) * hat(Lam) *hat(S)# * (-1)^Lam - x1 *= call_d9j_lsj(la*2,lb*2,Lam*2,1,1,S*2,jda,jdb,Jtot*2,d9j_lsj) + x1 = sqrt((jda+1.0)*(jdb+1.0)) * hat(Lam) *hat(S) * (-1)^Lam + x1 *= call_d9j_lsj(la*2,lb*2,Lam*2,1,1,S*2,jda,jdb,Jtot*2,d9j_lsj) + if x1 == 0.0; continue;end for Lamp=lmin2:lmax2 - x2 = sqrt((jdc+1.0)*(jdd+1.0)) * hat(Lamp) *hat(S) #* (-1)^Lamp + x2 = sqrt((jdc+1.0)*(jdd+1.0)) * hat(Lamp) *hat(S) * (-1)^Lamp x2 *= call_d9j_lsj(lc*2,ld*2,Lamp*2,1,1,S*2,jdc,jdd,Jtot*2,d9j_lsj) + if x2 == 0.0; continue;end for Ncm=0:div(Eab,2) - Lcm_max =min((Eab-2*Ncm),(Ecd-2*Ncm)) + Lcm_max =min(Eab-2*Ncm, Ecd-2*Ncm) if Lcm_max < 0;continue;end for Lcm=0:Lcm_max - @inbounds for lr1=abs(Lcm-Lam):min(lrmax,Lcm+Lam) + for lr1=abs(Lcm-Lam):min(lrmax,Lcm+Lam) nx1=Eab-2*Ncm-(lr1+Lcm); nr1=div(nx1,2); if nr1 < 0 || nx1!=2*nr1;continue;end y1 = get_dictHOB(nr1,lr1,Ncm,Lcm,na,la,nb,lb,Lam,dWS.dictHOB) if abs(y1) < 1.e-10;continue;end - @inbounds for lr2=abs(Lcm-Lamp):Lcm+Lamp + for lr2=abs(Lcm-Lamp):Lcm+Lamp if lr1%2 != lr2%2;continue;end if lr2 > lrmax;continue;end nx2=Ecd-2*Ncm-(lr2+Lcm); nr2=div(nx2,2) @@ -641,20 +643,38 @@ function nlj_from_str(str) return n,l,j end +function get_nkey2_arr(tmp;ofst=10^3) + return tmp[1] + tmp[2] * ofst +end function get_nkey2(i,j;ofst=10^3) return i + j * ofst end +function get_nkey2_u(i,j;ofst=10^3)::UInt64 + return UInt64(i + j * ofst) +end function get_nkey3(i,j,k;ofst=10^3) return i + ofst * j + ofst^2 * k end +function get_nkey3_JPT(arr::Vector{Int64};ofst=10^3) + aTz,P,J = arr + return UInt64(aTz + ofst *(P+2) + ofst^2 * J) +end +function get_nkey3_JPT(aTz,P,J;ofst=10^3) + return UInt64(aTz + ofst *(P+2) + ofst^2 * J) +end + function get_nkey4(i,j,k,l;ofst=10^3) return i + ofst * j + ofst^2 * k + ofst^3 * l end -function get_nkey6(i,j,k,l,m,n;ofst=10^3) - return i + ofst * j + ofst^2 * k + ofst^3 * l+ ofst^4 * m + ofst^5 * n +function get_nkey4_ketJT(i,j,J,Tz;ofst=10^3)::UInt64 + return UInt64(i + ofst * j + ofst^2 * J + ofst^3 * (Tz+2)) +end + +function get_nkey6(i,j,k,l,m,n;ofst=10^3)::UInt64 + return UInt64(i + ofst * j + ofst^2 * k + ofst^3 * l+ ofst^4 * m + ofst^5 * n) end """ @@ -689,37 +709,78 @@ function call_dcgm0(l1,l2,l,dcgm0) end function call_d6j_nond(j1,j2,j3,j4,j5,j6,d6j) - tkey = get_key6j_sym(j1*2,j2*2,j3*2,j4*2,j5*2,j6*2,d6j) - return d6j[tkey] + return d6j[get_key6j_sym(j1*2,j2*2,j3*2,j4*2,j5*2,j6*2)] end -function call_d6j(j1,j2,j3,j4,j5,j6,d6j) - tkey = get_key6j_sym(j1,j2,j3,j4,j5,j6,d6j) - return d6j[tkey] +function get_phase_j3(j1::Int64,j2::Int64,j3::Int64)::Float64 + p = div(j1+j2+j3,2) % 2 + return ifelse(p==1,-1.0,1.0) end -function get_key6j_sym(j1,j3,j5,j2,j4,j6,mydict;defmode=false) - tj1 = j1; tj3 = j3; tj5 = j5 - tj2 = j2; tj4 = j4; tj6 = j6 - j12r = tj1 + tj2; j34r = tj3 + tj4; j56r = tj5 + tj6 - jsmin = min(j12r,min(j34r,j56r)) - ## to make j12r <= j34r <= j56r - if j12r != jsmin - if j34r == jsmin - tj1,tj3 = tj3,tj1 - tj2,tj4 = tj4,tj2 +function call_d6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64,d6j::Dict{UInt64,Float64})::Float64 + # if j1 == 0; return delta(j5,j6) * delta(j2,j3) * (-1)^((j4+j5+j3)/2) / sqrt((j3+1)*(j6+1)); end + # if j2 == 0; return delta(j1,j3) * delta(j4,j6) * (-1)^((j5+j1+j6)/2) / sqrt((j1+1)*(j4+1)); end + # if j3 == 0; return delta(j1,j2) * delta(j4,j5) * (-1)^((j2+j4+j6)/2) / sqrt((j2+1)*(j5+1)); end + # if j4 == 0; return delta(j3,j5) * delta(j2,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j3+1)*(j6+1)); end + # if j5 == 0; return delta(j3,j4) * delta(j1,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j1+1)*(j4+1)); end + # if j6 == 0; return delta(j1,j5) * delta(j2,j4) * (-1)^((j1+j2+j3)/2) / sqrt((j2+1)*(j5+1)); end + if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt((j3+1)*(j6+1)); end + if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt((j1+1)*(j4+1)); end + if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt((j2+1)*(j5+1)); end + if j4 == 0; return delta(j3,j5) * delta(j2,j6) * get_phase_j3(j1,j2,j3) / sqrt((j3+1)*(j6+1)); end + if j5 == 0; return delta(j3,j4) * delta(j1,j6) * get_phase_j3(j1,j2,j3) / sqrt((j1+1)*(j4+1)); end + if j6 == 0; return delta(j1,j5) * delta(j2,j4) * get_phase_j3(j1,j2,j3) / sqrt((j2+1)*(j5+1)); end + nkey = get_key6j_sym(j1,j2,j3,j4,j5,j6) + return d6j[nkey] +end + +function j_col_score(j1::Int64,j2::Int64)::Int64 + 100 * (j1 + j2) + min(j1,j2) +end + +function get_canonical_order_6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64)::Int64 + o = 0 + cscore_12 = j_col_score(j1,j2) + cscore_34 = j_col_score(j3,j4) + cscore_56 = j_col_score(j5,j6) + if cscore_12 <= cscore_34 #12 is fixed => 312, 132, 123 + if cscore_34 <= cscore_56 + o = 123 + elseif cscore_56 < cscore_12 # 3 < 12 + o = 312 else - tj1,tj5 = tj5,tj1 - tj2,tj6 = tj6,tj2 + o = 132 + end + else # 2 < 1 is fixed + if cscore_56 <= cscore_34 + o = 321 + elseif cscore_12 <= cscore_56 + o = 213 + else + o = 231 end end - if tj3 + tj4 > tj5 + tj6 - tj3,tj5 = tj5,tj3 - tj4,tj6 = tj6,tj4 + return o +end + +function get_key6j_sym(j1,j3,j5,j2,j4,j6)::UInt64 + tj1 = j1; tj3 = j3; tj5 = j5 + tj2 = j2; tj4 = j4; tj6 = j6 + column_order = get_canonical_order_6j(j1,j2,j3,j4,j5,j6) + if column_order == 231 + tj1,tj2,tj3,tj4,tj5,tj6 = tj3,tj4,tj5,tj6,tj1,tj2 + elseif column_order == 132 + tj3,tj4,tj5,tj6 = tj5,tj6,tj3,tj4 + elseif column_order == 213 + tj1,tj2,tj3,tj4 = tj3,tj4,tj1,tj2 + elseif column_order == 312 + tj1,tj2,tj3,tj4,tj5,tj6 = tj5,tj6,tj1,tj2,tj3,tj4 + elseif column_order == 321 + tj1,tj2,tj5,tj6 = tj5,tj6,tj1,tj2 end - ### - if (tj1 == tj2 || tj3 == tj4 || tj5 == tj6) - # if ju = jl in any column, we can change orders to satisfy ju<=jl for all the columns with no additional factor + + # if ju = jl in any column, we can change orders to satisfy ju<=jl for all the columns with no additional factor + if (tj1 == tj2 || tj3 == tj4 || tj5 == tj6) if tj1 > tj2 tj1,tj2=tj2,tj1 end @@ -729,34 +790,23 @@ function get_key6j_sym(j1,j3,j5,j2,j4,j6,mydict;defmode=false) if tj5 > tj6 tj5,tj6=tj6,tj5 end + return get_nkey6(tj1,tj3,tj5,tj2,tj4,tj6) else tint = ifelse(tj1 tj2 && tj3 > tj4 - tj1,tj2=tj2,tj1 - tj3,tj4=tj4,tj3 - elseif tj1 > tj2 && tj5 > tj6 - tj1,tj2=tj2,tj1 - tj5,tj6=tj6,tj5 - elseif tj3 > tj4 && tj5 > tj6 - tj3,tj4=tj4,tj3 - tj5,tj6=tj6,tj5 - end - elseif tint == 2 - if tj1 > tj2 - tj5,tj6=tj6,tj5 - tj3,tj4=tj4,tj3 - elseif tj3 > tj4 - tj1,tj2=tj2,tj1 - tj5,tj6=tj6,tj5 - elseif tj5 > tj6 - tj1,tj2=tj2,tj1 - tj3,tj4=tj4,tj3 - end + if tint == 0 || tint == 3 + return get_nkey6(tj1,tj3,tj5,tj2,tj4,tj6) end - end - return get_nkey6(tj1,tj2,tj3,tj4,tj5,tj6) + if (tj5 < tj6 && tint == 1) || (tj5 > tj6 && tint == 2) + #tj1,tj2=tj2,tj1; tj3,tj4=tj4,tj3 + return get_nkey6(tj2,tj4,tj5,tj1,tj3,tj6) + elseif (tj3 < tj4 && tint == 1) || ( tj3 > tj4 && tint == 2) + #tj1,tj2=tj2,tj1;tj5,tj6=tj6,tj5 + return get_nkey6(tj2,tj3,tj6,tj1,tj4,tj5) + elseif (tj1 < tj2 && tint == 1) || (tj1 > tj2 && tint == 2) + #tj3,tj4=tj4,tj3;tj5,tj6=tj6,tj5 + return get_nkey6(tj1,tj4,tj6,tj2,tj3,tj5) + end + end end function call_d9j_int(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) @@ -801,40 +851,34 @@ end function call_d9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) key1,key2,key3 = get_key9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9) - # try - # d9j[key1][key2][key3] - # catch - # println("key1 $key1 key2 $key2 key3 $key3") - # end return d9j[key1][key2][key3] end """ `dWS2n` struct """ -function prep_dWS2n(params,to) - e2max = 2*params.emax +function prep_dWS2n(params,to;emax_calc=0) + emax = ifelse(emax_calc!=0,emax_calc,params.emax) + e2max = 2 * emax Nnmax = params.Nnmax - Nmax = max(e2max,Nnmax) - jmax = 2*params.emax + 1 - J12max = 9 ### dummy - lmax = Nmax*2 - dtri = prep_dtri(lmax) + jmax = 2*emax + 1 + lmax = max(e2max,Nnmax,jmax) * 2 + dtri = prep_dtri(lmax+1) dcgm0 = prep_dcgm0(lmax) - d6j_int = prep_d6j_int(jmax*2) - d6j_lj = prep_d6j_lj(jmax) - d9j_lsj = prep_d9j_lsj(jmax,lmax) - dictHOB = prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) + @timeit to "d6j_int" d6j_int = prep_d6j_int(emax,jmax,to) + @timeit to "d6j_lj" d6j_lj = prep_d6j_lj(jmax) + @timeit to "d9j" d9j_lsj = prep_d9j_lsj(jmax,lmax) + @timeit to "HOB" dictHOB = prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) - println("size of dWS (jmax $jmax e2max $e2max J12max $J12max Nnmax $Nnmax):\n", + println("size of dWS (jmax $jmax lmax $lmax e2max $e2max Nnmax $Nnmax):\n", show_size_inMB(" dtri",dtri), show_size_inMB(" dcgm0",dcgm0), show_size_inMB("d6j_int",d6j_int),show_size_inMB(" d6j_lj",d6j_lj),"\n", show_size_inMB("d9j_lsj",d9j_lsj),show_size_inMB("dictHOB",dictHOB)) return dWS2n(dtri,dcgm0,d6j_int,d6j_lj,d9j_lsj,dictHOB) end +#{la 1/2 ja;lb 1/2 jb;L S J} function prep_d9j_lsj(jmax2,Jmax) - #{la 1/2 ja;lb 1/2 jb;L S J} d9j_lsj = Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for J = 0:2:Jmax for S = 0:2:2 @@ -845,10 +889,8 @@ function prep_d9j_lsj(jmax2,Jmax) for lb = abs(jb-1):2:jb+1 t9j = wigner9j(la/2,1/2,ja/2,lb/2,1/2,jb/2,L/2,S/2,J/2) key1,key2,key3= get_key9j_lsj(la,lb,L,1,1,S,ja,jb,J) - tmp = get(d9j_lsj,key1,"") - if tmp ==""; d9j_lsj[key1] =Dict{Int64,Dict{Int64,Float64}}();end - tmp = get(d9j_lsj[key1],key2,"") - if tmp ==""; d9j_lsj[key1][key2] = Dict{Int64,Float64}();end + if !haskey(d9j_lsj,key1); d9j_lsj[key1] =Dict{Int64,Dict{Int64,Float64}}();end + if !haskey(d9j_lsj[key1],key2); d9j_lsj[key1][key2] = Dict{Int64,Float64}();end d9j_lsj[key1][key2][key3] = t9j end end @@ -880,10 +922,9 @@ function prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) Lp = e_NLp - 2*Np for Lam = max(abs(l-L),abs(lp-Lp)):min(l+L,lp+Lp) key1, key2 = get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) - tmp = get(dictHOB[Lam],key1,"") - if tmp == ""; dictHOB[Lam][key1] = Dict{Int64,Float64}();end + if !haskey(dictHOB[Lam],key1); dictHOB[Lam][key1] = Dict{Int64,Float64}();end tHOB = HObracket_d6j(n, l, N, L, np, lp, Np, Lp, Lam, 1.0, dtri, dcgm0, d6j_int, to) - dictHOB[Lam][key1][key2] = tHOB + dictHOB[Lam][key1][key2] = tHOB * (-1)^(l+Lp) end end end @@ -895,17 +936,34 @@ function prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) return dictHOB end +function check0_wigner6j(j1,j2,j3,j4,j5,j6) + if j1*j2*j3*j4*j5*j6 ==0 + if j1 == 0; return delta(j5,j6) * delta(j2,j3) * (-1)^((j4+j5+j3)/2) / sqrt((j3+1)*(j6+1)); end + if j2 == 0; return delta(j1,j3) * delta(j4,j6) * (-1)^((j5+j1+j6)/2) / sqrt((j1+1)*(j4+1)); end + if j3 == 0; return delta(j1,j2) * delta(j4,j5) * (-1)^((j2+j4+j6)/2) / sqrt((j2+1)*(j5+1)); end + if j4 == 0; return delta(j3,j5) * delta(j2,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j3+1)*(j6+1)); end + if j5 == 0; return delta(j3,j4) * delta(j1,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j1+1)*(j4+1)); end + if j6 == 0; return delta(j1,j5) * delta(j2,j4) * (-1)^((j1+j2+j3)/2) / sqrt((j2+1)*(j5+1)); end + else + return wigner6j(Float64,j1/2,j2/2,j3/2,j4/2,j5/2,j6/2) + end +end -function prep_d6j_int(jmax2) - d6j_int = Dict{Int64,Float64}() - for l1 = 0:2:jmax2 - for l2 = 0:2:jmax2 - for J12 = abs(l1-l2):2:l1+l2 - for l3 = 0:2:jmax2 - for J23 = abs(l2-l3):2:l2+l3 - for J = max(abs(l3-J12),abs(l1-J23)):2:min(l3+J12,l1+J23) - tkey = get_key6j_sym(l1,l2,J12,l3,J,J23,d6j_int) - d6j_int[tkey] = wigner6j(Float64,l1/2,l2/2,J12/2,l3/2,J/2,J23/2) +function prep_d6j_int(emax,jmax_in,to) + jmax = jmax_in * 2 + d6j_int = Dict{UInt64,Float64}() + for J12 = 0:2:jmax + for j1 = 0:2:jmax_in + for j2 = abs(J12-j1):2:j1+J12 + for j3 = 0:2:jmax + for J23 = abs(j2-j3):2:j2+j3 + for J = abs(J23-j1):2:J23+j1 + if !tri_check(J/2,J12/2,j3/2); continue;end + if !(j1+j3<=j2+J<=J12+J23); continue;end + #tj1, tj2, tj3, tj4, tj5, tj6 = get_key6j_sym(j1,j2,J12,j3,J,J23) + #d6j_int[get_nkey6(tj1,tj2,tj3,tj4,tj5,tj6)] = wigner6j(Float64,j1/2,j2/2,J12/2,j3/2,J/2,J23/2) + nkey = get_key6j_sym(j1,j2,J12,j3,J,J23) + d6j_int[nkey] = wigner6j(Float64,j1/2,j2/2,J12/2,j3/2,J/2,J23/2) end end end @@ -916,15 +974,15 @@ function prep_d6j_int(jmax2) end function prep_d6j_lj(jmax2) - d6j_lj = Dict{Int64,Float64}() + d6j_lj = Dict{UInt64,Float64}() for j1 = 1:2:jmax2 for j2 = 1:2:jmax2 for J12 = abs(j1-j2):2:j1+j2 for j3 = 1:2:jmax2 for J23 = abs(j2-j3):2:j2+j3 for J = max(abs(j1-J23),abs(j3-J12)):2:min(j1+J23,j3+J12) - tkey = get_key6j_sym(j1,j2,J12,j3,J,J23,d6j_lj) - d6j_lj[tkey] = wigner6j(Float64,j1/2,j2/2,J12/2,j3/2,J/2,J23/2) + nkey = get_key6j_sym(j1,j2,J12,j3,J,J23) + d6j_lj[nkey] = wigner6j(Float64,j1/2,j2/2,J12/2,j3/2,J/2,J23/2) end end end @@ -938,8 +996,8 @@ function prep_d6j_lj(jmax2) for j1 = abs(j2-J12):2:j2+J12 for l1 = abs(j1-1):2:j1+1 for l2 = abs(j2-1):2:(j2+1) - tkey = get_key6j_sym(j2,j1,J12,l1,l2,J23,d6j_lj) - d6j_lj[tkey] = wigner6j(Float64,j2/2,j1/2,J12/2,l1/2,l2/2,J23/2) + nkey = get_key6j_sym(j2,j1,J12,l1,l2,J23) + d6j_lj[nkey] = wigner6j(Float64,j2/2,j1/2,J12/2,l1/2,l2/2,J23/2) end end end @@ -975,6 +1033,9 @@ function prep_dcgm0(lmax) return dcgm0 end +""" +it doesn't work for now +""" function prep_dWS3N(N3max,J12max,j3max,to;debug=false) jmax_9j = lmax_6j = 2 * N3max lmax_9j = jmax_9j @@ -986,19 +1047,18 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) end # {j1, j2, j12; j3 J j23} @timeit to "6j" begin - hit6j_int = hit6j_lj = 0 - d6j_lj = Dict{Int64,Float64}() + hit6j_int = hit6j_lj = 0 @timeit to "const:d6j_int" begin # {l' l X; j j' s} type - d6j_int = Dict{Int64,Float64}() + d6j_int = Dict{UInt64,Float64}() for lp = 0:2:lmax_6j for l = 0:2:lmax_6j for s = 0:2:2 for j = abs(l-s):l+s for jp = abs(lp-s):lp+s for X = abs(l-lp):2:l+lp - tkey = get_key6j_sym(lp,l,X,j,jp,s,d6j_int) - d6j_int[tkey] = wigner6j(Float64,lp//2,l//2,X//2,j//2,jp//2,s//2) + nkey = get_key6j_sym(lp,l,X,j,jp,s) + d6j_int[nkey] = wigner6j(Float64,lp//2,l//2,X//2,j//2,jp//2,s//2) hit6j_int += 1 end end @@ -1015,8 +1075,8 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) for K2=0:2:4 if !tri_check(K1/2,K2/2,K3/2); continue;end for X = max(abs(Lp-K1),abs(L-K2)):min(Lp+K1,L+K2) - tkey = get_key6j_sym(Lp,K1,X,K2,L,K3,d6j_int) - d6j_int[tkey] = wigner6j(Float64,Lp//2,K1//2,X//2,K2//2,L//2,K3//2) + nkey = get_key6j_sym(Lp,K1,X,K2,L,K3) + d6j_int[nkey] = wigner6j(Float64,Lp//2,K1//2,X//2,K2//2,L//2,K3//2) hit6j_int += 1 end end @@ -1025,28 +1085,29 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) end end end - @timeit to "const:6j_lj" begin + @timeit to "const:6j_lj" begin + d6j_lj = Dict{UInt64,Float64}() # {1/2 1/2 s;1/2 S123 s}-type j1 = j2 = j3 = 1 for s12 = 0:2:2 for s45 = 0:2:2 for S = 1:2:3 - tkey = get_key6j_sym(j1,j2,s12,j3,S,s45,d6j_lj) - d6j_lj[tkey] = wigner6j(Float64,j1//2,j2//2,s12//2,j3//2,S//2,s45//2) + nkey = get_key6j_sym(j1,j2,s12,j3,S,s45) + d6j_lj[nkey] = wigner6j(Float64,j1//2,j2//2,s12//2,j3//2,S//2,s45//2) hit6j_lj += 1 end end end # {j j' JJ; J3' J3 J123}-type includinig {t t' T;1/2 1/2 1/2}-type - for j = 0:2:J12max - for jp = 0:2:J12max + for j = 0:2:2*N3max + for jp = 0:2:2*N3max for JJ = abs(j-jp):2:j+jp for dJ123 = 1:2:j3max for j3p = abs(jp-dJ123):2:jp+dJ123 for j3 = abs(j-dJ123):2:j+dJ123 if !tri_check(j3p/2,j3/2,JJ/2);continue;end - tkey = get_key6j_sym(j,jp,JJ,j3p,j3,dJ123,d6j_lj) - d6j_lj[tkey] = wigner6j(Float64,j//2,jp//2,JJ//2,j3p//2,j3//2,dJ123//2) + nkey = get_key6j_sym(j,jp,JJ,j3p,j3,dJ123) + d6j_lj[nkey] = wigner6j(Float64,j//2,jp//2,JJ//2,j3p//2,j3//2,dJ123//2) hit6j_lj += 1 end end @@ -1055,8 +1116,7 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) end end end - println("hit $hit6j_int $hit6j_lj sizeof 6j int ",Base.summarysize(d6j_int)/(10^6), - " half ",Base.summarysize(d6j_lj)/(10^6)) + println("hit $hit6j_int $hit6j_lj size ",show_size_inMB("d6j_int",d6j_int),show_size_inMB("d6j_lj",d6j_lj)) end ## prep wigner 9j @@ -1072,14 +1132,12 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) for j3 = abs(j1-j2):j1+j2 if (j1+j2+j3)%2==1; continue; end key1 = get_nkey3(j1,j2,j3) - tmp = get(d9j_int,key1,"") - if tmp == ""; d9j_int[key1] = Dict{Int64,Dict{Int64,Float64}}();end + if !haskey(d9j_int,key1); d9j_int[key1] = Dict{Int64,Dict{Int64,Float64}}();end for j5=0:2:2 for j6=abs(j4-j5):min(j4+j5,J12max*2) if (j4+j5+j6)%2 == 1; continue; end key2 = get_nkey3(j4,j5,j6) - tmp = get(d9j_int[key1],key2,"") - if tmp == ""; d9j_int[key1][key2] = Dict{Int64,Float64}();end + if !haskey(d9j_int[key1],key2); d9j_int[key1][key2] = Dict{Int64,Float64}();end for j8 = abs(j2-j5):j2+j5 if (j2+j5+j8)%2 == 1;continue;end for j9 = max(abs(j3-j6),abs(j7-j8)):min(j3+j6,j7+j8,J12max*2) @@ -1100,13 +1158,11 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) for j3 = abs(j1-j2):j1+j2 if (j1+j2+j3)%2==1; continue; end key1 = get_nkey3(j1,j2,j3) - tmp = get(d9j_lsj,key1,"") - if tmp == ""; d9j_lsj[key1] = Dict{Int64,Dict{Int64,Float64}}();end + if !haskey(d9j_lsj,key1); d9j_lsj[key1] = Dict{Int64,Dict{Int64,Float64}}();end for j6=abs(j4-j5):j4+j5 if (j4+j5+j6)%2 == 1; continue; end key2 = get_nkey3(j4,j5,j6) - tmp = get(d9j_lsj[key1],key2,"") - if tmp == ""; d9j_lsj[key1][key2] = Dict{Int64,Float64}();end + if !haskey(d9j_lsj[key1],key2); d9j_lsj[key1][key2] = Dict{Int64,Float64}();end for j8 = abs(j2-j5):j2+j5 if (j2+j5+j8)%2 == 1;continue;end for j9 = max(abs(j3-j6),abs(j7-j8)):min(j3+j6,j7+j8) @@ -1123,8 +1179,7 @@ function prep_dWS3N(N3max,J12max,j3max,to;debug=false) end end end - println(" d9j_int ", Base.summarysize(d9j_int)/(10^6), - " d9j_lsj ", Base.summarysize(d9j_lsj)/(10^6)) + println(show_size_inMB("d9j_int",d9j_int),show_size_inMB("d9j_lsj",d9j_lsj)) @timeit to "HOB" dictHOB = const_d9j_HOB_3NF(N3max,J12max,j3max,dtri,dcgm0,to) end @@ -1136,12 +1191,12 @@ function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") if mode == "3NF" l12max = J12max+2 l3max = dJ3max+1 - Lammax = dJ3max + 3 + Lammax = N3max #dJ3max + 3 lmin = max(N3max,min(l12max,l3max)) lmax = max(l12max,l3max) @timeit to "indirect 9j" begin #{j1 j2 j3; j4 j5 j6} - d6j_int = Dict{Int64,Float64}() + d6j_int = Dict{UInt64,Float64}() jmax = max(l12max,l3max,Lammax) num6j = 0 maxj36 = 0 @@ -1151,16 +1206,14 @@ function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") for j4 = j1:2:jmax*2 for j6 = abs(j2-j4):2:jmax*2 if !tri_check(j6/2,j2/2,j4/2); continue; end - for j5 = abs(j1-j6):2:j1+j6 + for j5 = abs(j1-j6):2:j1+j6 if !tri_check(j4/2,j5/2,j3/2); continue; end if !tri_check(j1/2,j5/2,j6/2); continue; end if !(j1+j4<=j2+j5<=j3+j6);continue;end maxj36 = max(maxj36,j3+j6) - if j3+j6 > jmax*3; continue;end - tkey = get_key6j_sym(j1,j2,j3,j4,j5,j6,d6j_int) - tmp = get(d6j_int,tkey,"") - if tmp == "" - d6j_int[tkey] = wigner6j(Float64,j1/2,j2/2,j3/2,j4/2,j5/2,j6/2) + nkey = get_key6j_sym(j1,j2,j3,j4,j5,j6) + if !haskey(d6j_int,nkey) + d6j_int[nkey] = wigner6j(Float64,j1/2,j2/2,j3/2,j4/2,j5/2,j6/2) num6j += 1 end end @@ -1169,7 +1222,7 @@ function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") end end end - println("num6j $num6j maxj36 $maxj36 lmin $lmin lmax $lmax") + println("num6j $num6j maxj36 $maxj36 lmin $lmin lmax $lmax jmax $jmax Lammax $Lammax") hitHOB = 0 @timeit to "Store HOB" begin for Lam = 0:Lammax @@ -1190,8 +1243,7 @@ function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") Lp = e_NLp - 2*Np for Lam = max(abs(l-L),abs(lp-Lp)):min(l+L,lp+Lp) key1, key2 = get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) - tmp = get(dictHOB[Lam],key1,"") - if tmp == ""; dictHOB[Lam][key1] = Dict{Int64,Float64}();end + if !haskey(dictHOB[Lam],key1); dictHOB[Lam][key1] = Dict{Int64,Float64}();end tHOB = HObracket_d6j(n, l, N, L, np, lp, Np, Lp, Lam, 1.0/3.0, dtri, dcgm0, d6j_int, to) dictHOB[Lam][key1][key2] = tHOB hitHOB += 1 @@ -1204,9 +1256,7 @@ function const_d9j_HOB_3NF(N3max,J12max,dJ3max,dtri,dcgm0,to;mode="3NF") end end end - end - elseif mode == "LabTrans" else @@ -1228,65 +1278,6 @@ function show_size_inMB(label,mydict) end end -# function get_key9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9;debug=false) -# tl1 = l1; tl2 = l2; tl3 = l3 -# tl4 = l4; tl5 = l5; tl6 = l6 -# tl7 = l7; tl8 = l8; tl9 = l9 -# phase = 1 -# sigma = (l1 + l2 + l3 + l4 + l5 + l6 + l7 + l8 + l9)/2 -# if min(l3,l6) > min(l7,l8) || (min(l3,l6)==min(l7,l8) && max(l3,l6) > max(l7,l8) ) -# tl2,tl3,tl4,tl6,tl7,tl8 = tl4,tl7,tl2,tl8,tl3,tl6 -# if debug; println("transposed!");end -# end -# if tl3 > tl6 -# phase *= (-1)^sigma -# tl1, tl4 = tl4, tl1 -# tl2, tl5 = tl5, tl2 -# tl3, tl6 = tl6, tl3 -# if debug; println("1-2 row fliped!");end -# end -# if tl7 > tl8 -# phase *= (-1)^sigma -# tl1, tl2 = tl2, tl1 -# tl4, tl5 = tl5, tl4 -# tl7, tl8 = tl8, tl7 -# if debug; println("1-2 columns fliped!");end -# end -# if (tl3 == tl6 && (tl1+tl2 > tl4+tl5)) || (tl3==tl6 && tl1+tl2==tl4+tl5 && tl1>tl4 ) -# phase *= (-1)^sigma -# tl1, tl4 = tl4, tl1 -# tl2, tl5 = tl5, tl2 -# tl3, tl6 = tl6, tl3 -# end -# if (tl7 == tl8 && tl1 + tl4 > tl2 + tl5) || (tl7==tl8 && tl1+tl4==tl2+tl5 && tl1 > tl2) -# phase *= (-1)^sigma -# tl1, tl2 = tl2, tl1 -# tl4, tl5 = tl5, tl4 -# tl7, tl8 = tl8, tl7 -# end -# key1 = get_nkey3(tl1,tl2,tl3) -# key2 = get_nkey3(tl4,tl5,tl6) -# key3 = get_nkey3(tl7,tl8,tl9) -# return key1, key2, key3, phase -# end - -# function call_d9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9,d9j) -# key1, key2, key3, phase = get_key9j_HOB(l1,l2,l3,l4,l5,l6,l7,l8,l9) -# return phase * d9j[key1][key2][key3] -# end - -# function call_d9j_HOB_nond(l1,l2,l3,l4,l5,l6,l7,l8,l9,d9j) -# key1, key2, key3, phase = get_key9j_HOB(l1*2,l2*2,l3*2,l4*2,l5*2,l6*2,l7*2,l8*2,l9*2) -# try -# d9j[key1][key2][key3] -# catch -# println("{$l1 $l2 $l3\n $l4 $l5 $l6\n $l7 $l8 $l9}") -# println("key1 $key1 key2 $key2 key3 $key3") -# end -# return phase * d9j[key1][key2][key3] - -# end - function zero_9j_check(j1,j2,j3,j4,j5,j6,j7,j8,j9) j1 = Int(j1); j2 = Int(j2); j3 = Int(j3) j4 = Int(j4); j5 = Int(j5); j6 = Int(j6) @@ -1333,9 +1324,6 @@ function get_dictHOB(n12, l12, n3, l3, n45, l45, n6, l6, lambda, dictHOB) return dictHOB[lambda][key1][key2] end -""" - -""" function HObracket_naiv(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, dcgm0, to) r = 0.0 ee = 2*nl + ll @@ -1360,7 +1348,6 @@ function HObracket_naiv(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, d for la = ea:-2:0 if !tri_check(la,lb,l1);continue;end if !tri_check(la,ll,lc);continue;end - #t9j = call_d9j_HOB_nond(la,lb,l1,lc,ld,l2,ll,lr,Lam,d9j) t9j = wigner9j(la,lb,l1,lc,ld,l2,ll,lr,Lam) tmp = ((-d)^ed) * t tmp *= t9j @@ -1377,590 +1364,10 @@ function HObracket_naiv(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, d return r * phase end - - -# """ -# red_nabla_j(nlj1, nlj2) -# returns ``b \\langle j || \\nabla || j_2\\rangle`` -# Note that ``l_1,l_2`` in `nlj1`&`nlj2` are not doubled. -# """ -# function red_nabla_j(nlj1, nlj2) -# n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 -# ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * -# wigner6j(Float64,j1//2, 1, j2//2, l2, 1//2, l1) * red_nabla_l(n1,l1,n2,l2) -# return ret -# end - -# function red_nabla_j(nlj1,nlj2,d6j,key6j) -# n1, l1, j1 = nlj1; n2, l2, j2 = nlj2 -# if tri_check(j1//2,j2//2,1)==false;return 0.0;end -# if tri_check(l1,l2,1)==false;return 0.0;end -# if tri_check(j1//2,1//2,l1)==false;return 0.0;end -# key6j[1] = j1; key6j[2] = j2; key6j[3] = l2; key6j[4] = l1; key6j[5]=0 -# t6j = d6j[key6j] -# ret = (-1)^((3+2*l1+j2)//2) * sqrt(1.0*(j1+1)*(j2+1)) * -# t6j * red_nabla_l(n1,l1,n2,l2) -# return ret -# end - -# """ -# to be removed -# """ -# function Ghob(e1, l1, ea, la, eb, lb,dtri,dcgm0,keycg;to=nothing) -# keycg[3] = l1 -# cg = 0.0 -# if la <= lb -# tkey = get_nkey3(la,lb,l1); cg = dcgm0[tkey] -# else -# tkey = get_nkey3(lb,la,l1); cg = dcgm0[tkey] *( (-1)^(la+lb-l1)) -# end -# r = cg * sqrt( (2.0*la + 1.0) * (2.0*lb + 1.0) ) -# keycg[1]=e1-l1; keycg[2]=ea-la; keycg[3]=eb-lb; r *= sqrt( dtri[keycg] ) -# keycg[1]=e1+l1+1; keycg[2]=ea+la+1; keycg[3]=eb+lb+1; r *= sqrt( dtri[keycg] ) -# return r -# end - - -# """ -# remnant for two-body part -# """ -# function HObracket(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64,dWs,tkey9j,dict9j_HOB,to) -# targetdict = dict9j_HOB[Lam+1] -# r = 0.0 -# ee = 2*nl + ll -# er = 2*nr + lr -# e1 = 2*n1 + l1 -# e2 = 2*n2 + l2 -# if ee + er != e1 + e2; return r;end -# if !tri_check(ll, lr, Lam);return r;end -# if !tri_check(l1, l2, Lam);return r;end -# keycg = dWs.keycg[threadid()] -# dcgm0 = dWs.dcgm0 -# dtri = dWs.dtri -# phase = (-1.0)^(n1 + n2 + nr + nl) -# t = sqrt( ( d^(e1 - er)) / ((1.0 + d)^(e1 + e2))) -# m = min(er, e2) -# for ed = 0:m -# eb = er - ed -# ec = e2 - ed -# ea = e1 - er + ed -# for ld = ed:-2:0 -# for lb = eb:-2:0 -# if tri_check(ld,lb,lr)==false;continue;end -# for lc = ec:-2:0 -# if !tri_check(ld,lc,l2) ;continue;end -# for la = ea:-2:0 -# if !tri_check(la,lb,l1);continue;end -# if !tri_check(la,ll,lc);continue;end -# tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 -# tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 -# tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = Lam -# intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) -# t9j = targetdict[intkey9j_12][intkey9j_lr][intkey9j_abcd] -# if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+Lam);end -# tmp = ((-d)^ed) * t -# tmp *= t9j -# tmp *= Ghob(e1, l1, ea, la, eb, lb, dtri, dcgm0, keycg) -# tmp *= Ghob(e2, l2, ec, lc, ed, ld, dtri, dcgm0, keycg) -# tmp *= Ghob(ee, ll, ea, la, ec, lc, dtri, dcgm0, keycg) -# tmp *= Ghob(er, lr, eb, lb, ed, ld, dtri, dcgm0, keycg) -# r += tmp -# end -# end -# end -# end -# end -# return r * phase -# end - -# function flip_needed(tkey9j) -# la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j -# nflip = 0 -# if l1 > l2 -# nflip += 1 -# tkey9j[1] = lc; tkey9j[2] = ld; tkey9j[3] = l2 -# tkey9j[4] = la; tkey9j[5] = lb; tkey9j[6] = l1 -# end -# la,lb,l1,lc,ld,l2,ll,lr,Lam = tkey9j -# if ll > lr -# nflip += 1 -# tkey9j[1] = lb; tkey9j[2] = la -# tkey9j[4] = ld; tkey9j[5] = lc -# tkey9j[7] = lr; tkey9j[8] = ll -# end -# intkey9j_12 = 1000*tkey9j[3] + tkey9j[6] -# intkey9j_lr = 1000*tkey9j[7] + tkey9j[8] -# intkey9j_abcd = (1000^3)*tkey9j[1] + (1000^2)*tkey9j[2] + (1000^1)*tkey9j[4] + tkey9j[5] -# return intkey9j_12,intkey9j_lr,intkey9j_abcd, nflip==1 -# end - -# """ -# prepareX9U6(Nrmax;to=nothing) - -# return 6j/9j dict: -# for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,`lb`,`njb`,`lam`] -# """ -# function prepareX9U6(Nrmax::Int;to=nothing) -# jrange = max(Nrmax+1,2*jmax+2) -# X9 = [ [ Dict{Vector{Int64},Float64}() for J=0:jrange ] for S=0:1] -# jrmax = jmax -# lrmax = jrmax+1 -# hit6 = 0; hit9=0 -# U6 = [[[[[ zeros(Float64,lr+iss-abs(lr-iss)+1) for lr=0:lrmax ] for lc=0:Nrmax] for lam=0:Nrmax] for iss=0:1] for jj=0:Nrmax+1] -# for lc =0:Nrmax -# for lr =0:lrmax -# for lam=0:Nrmax -# if lam < abs(lc-lr) || lam > lc+lr; continue;end -# for iss=0:1 -# for jj=abs(lam-iss):lam+iss -# for jr=abs(lr-iss):lr+iss -# if jr > jrmax;continue;end -# if jr < abs(lc-jj) || jr > lc+jj;continue;end -# sfac = sqrt((2.0*lam+1.0)*(2.0*jr+1.0))*(-1.0)^(lc+lr+iss+jj) -# tmp = sfac * wigner6j(Float64,lc,lr,lam,iss,jj,jr) -# U6[jj+1][iss+1][lam+1][lc+1][lr+1][jr-abs(lr-iss)+1] = tmp -# hit6 += 1 -# end -# end -# end -# end -# end -# end -# for la=0:Nrmax -# for lb=0:Nrmax -# for nja=-1:2:1 -# jda = 2*la + nja -# if jda < 0;continue;end -# for njb=-1:2:1 -# jdb = 2*lb + njb -# if jdb < 0;continue;end -# for lam=abs(la-lb):la+lb -# if lam > Nrmax;continue;end -# for iss=0:1 -# for jj=abs(lam-iss):lam+iss -# sfac = sqrt((jda+1.0)*(jdb+1.0)*(2.0*lam+1.0)*(2.0*iss+1.0)) -# X9[iss+1][jj+1][[la,nja,lb,njb,lam]] = sfac .* s_wigner9j(la,jda//2, lb,jdb//2, lam,iss,jj) -# hit9 += 1 -# end -# end -# end -# end -# end -# end -# end -# return X9,U6 -# end - -# """ -# PreCalcHOB(chiEFTobj,dict6j,to) - -# calculating `dict9j`, dict of 9j for Pandya transformation and harmonic oscillator brackets (`HOBs`). - -# In the early version, dict9j is defined as -# dict9j = [ [ Dict{Vector{Int64},Float64}() for S=0:1 ] for J=0:Jmax] with key~[la,ja,lb,jb,L] -# Dict using array as key is slow, so this was fixed to... -# dict9j => nested array J=>S=>L=>ja=>la=>jb=>lb -# Note that div(j,2)+1 will be used as idx for ja&jb. - -# The same can be said for HOBs -# HOBs => nested array N=>n=>Lam=>lam=>L=>na=>nb=>la (lb is automatically determined) -# """ -# function PreCalcHOB(params::chiEFTparams,d6j_int,to;io=stdout,emax_calc=0) -# emax = ifelse(emax_calc!=0,emax_calc,params.emax) -# Nnmax = params.Nnmax -# Nmax = max(2*emax,Nnmax) -# #if emax >= 10; Nmax += 10;end -# Jmax = jmax2 = 2*emax + 1 -# Lmax = Jmax + 1 -# lmax = emax + 1 -# e2max = emax * 2 - -# ### trinomial -# dtri = Dict{Vector{Int64},Float64}() -# for l = 0:2*Nmax -# for l1 = 0:2*Nmax -# for l2 = 0:2*Nmax -# key = [l1,l2,l] -# dtri[key] = trinomial(l1,l2,l) -# end -# end -# end -# ### CG coeff for special case -# Nmax2 = Nmax*2 -# dcgm0 = Dict{Int64,Float64}() -# hitCG = 0 -# for l = 0:Nmax2 -# for l1 = 0:Nmax2 -# for l2 = abs(l-l1):l+l1 -# if !tri_check(l1,l2,l);continue;end -# if l1 > l2;continue;end -# tkey = get_nkey3(l1,l2,l) -# dcgm0[tkey] = CGm0(l1,l2,l) -# hitCG +=1 -# end -# end -# end -# keycg = [ zeros(Float64,3) for i=1:nthreads()] -# dWS = dWS2n(dtri,dcgm0,keycg) - -# #### 9j with {la 1/2 ja; lb 1/2 jb; L S J} structure -# num9js = zeros(Int64,nthreads()) -# dict9j = [ [ [ [ [ [ [ 0.0 for L=0:Lmax] for lb=0:lmax] for jb=1:2:jmax2] for la=0:lmax] for ja=1:2:jmax2] for S=0:1] for J=0:Jmax] -# @threads for J = 0:Jmax -# tJ = dict9j[J+1] -# tid = threadid() -# for S = 0:1 -# tS = tJ[S+1] -# for ja = 1:2:jmax2 -# tja = tS[div(ja,2)+1] -# for la = div(ja-1,2):div(ja+1,2) -# if !tri_check(2*la,1,ja);continue;end -# tla = tja[la+1] -# for jb = 1:2:jmax2 -# if tri_check(ja,jb,J*2)==false;continue;end -# tjb = tla[div(jb,2)+1] -# for lb = div(jb-1,2):div(jb+1,2) -# if !tri_check(2*lb,1,jb);continue;end -# tlb = tjb[lb+1] -# for L = abs(la-lb):la+lb -# if !tri_check(L,S,J);continue;end -# t9j = wigner9j(la,1//2,ja//2,lb,1//2,jb//2,L,S,J) -# tlb[L+1] = t9j -# num9js[tid] += 1 -# end -# end -# end -# end -# end -# end -# end -# num9j = sum(num9js) - -# ### Calc. HObrackets -# Nmax_in = e2max -# HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit = def_dict_key_9j(Nmax_in,d6j_int,to) -# tkeys = [ zeros(Int64,4) for i=1:nthreads()] -# @threads for i in eachindex(n1keys) -# nkey1 = n1keys[i] -# tkey = tkeys[threadid()] -# tkey9j = arr9j[threadid()] -# targetdict = HOBs[nkey1] -# for nkey2 in HOBkeys[nkey1] -# get_abcdarr_from_intkey!(nkey1,tkey) -# N = tkey[1]; n = tkey[2]; Lam = tkey[3]; lam = tkey[4] -# get_abcdarr_from_intkey!(nkey2,tkey) -# L = tkey[1]; n1 = tkey[2]; n2 = tkey[3]; l1 = tkey[4] -# e2 = 2*N+Lam+2*n+lam; l2 = e2-2*n1-2*n2-l1 -# tHOB = HObracket(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) -# targetdict[nkey2] = tHOB -# end -# end -# println(io,"@emax $emax "," dWS <", @sprintf("%7.2f",Base.summarysize(dWS)/1024/1024)," MB ", -# " 9j($num9j) <", @sprintf("%7.2f",Base.summarysize(dict9j)/1024/1024)," MB ", -# " HOB ($hit) <",@sprintf("%7.2f",Base.summarysize(HOBs)/1024/1024), " MB") -# dWS = nothing; dcgm0 =nothing; dtri=nothing -# return dict9j,HOBs -# end - -# function def_dict_key_9j(e2max,d6j_int,to) -# HOBs = Dict{Int64, Dict{Int64,Float64}}() -# HOBkeys = Dict{Int64,Vector{Int64}}() -# n1keys = Int64[] -# hit = 0 -# dict9j_HOB = [ Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}() for L = 0:e2max] -# arr9j = [ zeros(Int64,9) for i=1:nthreads()] -# for N=0:e2max -# for n = 0:e2max-N -# Lam_max = e2max-2*N-2*n -# for Lam = 0:Lam_max -# lam_max = Lam_max-Lam -# for lam = 0:lam_max -# e2 = 2*N+Lam + 2*n+lam -# nkey1 = get_nkey_from_key6j(N,n,Lam,lam,0) -# defined = get(HOBs,nkey1,false) -# if defined == false -# HOBs[nkey1] = Dict{Int64,Float64}() -# HOBkeys[nkey1] = Int64[] -# push!(n1keys,nkey1) -# end -# for L = abs(Lam-lam):Lam+lam -# for n1=0:div(e2,2) -# for n2 = 0:div(e2,2)-n1 -# l1max = e2-2*n1-2*n2 -# for l1 = 0:l1max -# l2 = e2-2*n1-2*n2-l1 -# e_1 = 2*n1 + l1; e_2 = 2*n2 + l2 -# if (e_1 > e_2) && (2*N+Lam > 2*n+lam); continue;end -# if (l1+l2+lam+Lam)%2 > 0;continue;end -# if !tri_check(l1,l2,L);continue;end -# nkey2 = get_nkey_from_key6j(L,n1,n2,l1,0) -# push!(HOBkeys[nkey1],nkey2) -# hit += 1 -# end -# end -# end -# end -# end -# end -# end -# end -# @threads for L = 0:e2max -# targetdict = dict9j_HOB[L+1] -# tkey9j = arr9j[threadid()] -# for N=0:e2max-L -# for n = 0:e2max-N -# Lam_max = e2max-2*N-2*n -# for Lam = 0:Lam_max -# lam_max = Lam_max-Lam -# for lam = 0:lam_max -# e2 = 2*N+Lam + 2*n+lam -# for n1=0:div(e2,2) -# for n2 = 0:div(e2,2)-n1 -# l1max = e2-2*n1-2*n2 -# for l1 = 0:l1max -# l2 = e2-2*n1-2*n2-l1 -# if l1 > l2;continue;end -# if (l1+l2+lam+Lam)%2 > 0;continue;end -# if !tri_check(l1,l2,L);continue;end -# prep9j_HOB(N,Lam,n,lam,n1,l1,n2,l2,L,d6j_int,tkey9j,targetdict) -# end -# end -# end -# end -# end -# end -# end -# end -# return HOBs,HOBkeys,n1keys,dict9j_HOB,arr9j,hit -# end - - -# function prep9j_HOB(nl, ll, nr, lr, n1, l1, n2, l2, lm,d6j_int,tkey9j,dict9j_HOB) -# ee = 2*nl + ll -# er = 2*nr + lr -# e1 = 2*n1 + l1 -# e2 = 2*n2 + l2 -# if ee + er != e1 + e2; return nothing;end -# if !tri_check(ll, lr, lm);return nothing;end -# if !tri_check(l1, l2, lm);return nothing;end -# m = min(er, e2) -# for ed = 0:m -# eb = er - ed -# ec = e2 - ed -# ea = e1 - er + ed -# for ld = ed:-2:0 -# for lb = eb:-2:0 -# if tri_check(ld,lb,lr)==false;continue;end -# for lc = ec:-2:0 -# if !tri_check(ld,lc,l2) ;continue;end -# for la = ea:-2:0 -# if !tri_check(la,lb,l1);continue;end -# if !tri_check(la,ll,lc);continue;end -# tkey9j[1] = la;tkey9j[2] = lb;tkey9j[3] = l1 -# tkey9j[4] = lc;tkey9j[5] = ld;tkey9j[6] = l2 -# tkey9j[7] = ll;tkey9j[8] = lr;tkey9j[9] = lm -# intkey9j_12,intkey9j_lr,intkey9j_abcd, flip = flip_needed(tkey9j) -# t1 = get(dict9j_HOB,intkey9j_12,false) -# if t1 == false; dict9j_HOB[intkey9j_12] = Dict{Int64,Dict{Int64,Float64}}();end -# t2 = get(dict9j_HOB[intkey9j_12],intkey9j_lr,false) -# if t2 == false; dict9j_HOB[intkey9j_12][intkey9j_lr] = Dict{Int64,Float64}();end -# t3 = get(dict9j_HOB[intkey9j_12][intkey9j_lr],intkey9j_abcd,false) -# if t3 != false; continue;end -# t9j = wigner9j_from_dict6j(la,lb,l1,lc,ld,l2,ll,lr,lm,d6j_int) -# if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end -# dict9j_HOB[intkey9j_12][intkey9j_lr][intkey9j_abcd] = t9j -# end -# end -# end -# end -# end -# return nothing -# end - -# """ -# get_HOB(HOBs,Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) - -# get HOB value for a given {N,L} from HOBs. -# The phase can be calculated via the symmetry property of HOB: -# ```math -# <>_{\\Lambda,d} -# = (-1)^{\\Lambda-L} <>_{\\Lambda,1/d} -# = (-1)^{\\Lambda-L}(-1)^{\\Lambda-\\ell_2} <>_{\\Lambda,d} -# ``` -# """ -# function get_HOB(HOBs::Dict{Int64, Dict{Int64,Float64}},Nr,Lr,Nc,Lc,Na,La,Nb,Lb,Lam) -# Kr=2*Nr+Lr; Kc=2*Nc+Lc; Ka=2*Na+La; Kb=2*Nb+Lb -# if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam -# return 0.0 -# end -# phase = 1.0 -# L1=L2=L3=L4=N1=N2=N3=N4=0 -# if Kr <= Kc && Ka <= Kb -# N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Na; L3=La; N4=Nb; L4=Lb; phase=1.0 -# elseif Kr > Kc && Ka <= Kb -# N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Na; L3=La; N4=Nb; L4=Lb; phase=(-1.0)^(Lam-La) -# elseif Kr <= Kc && Ka > Kb -# N1=Nr; L1=Lr; N2=Nc;L2=Lc; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lam-Lr) -# elseif Kr > Kc && Ka > Kb -# N1=Nc; L1=Lc; N2=Nr;L2=Lr; N3=Nb; L3=Lb; N4=Na; L4=La; phase=(-1.0)^(Lc+La) -# end -# nkey1 = get_nkey_from_key6j(N1,N2,L1,L2,0); tHOB = HOBs[nkey1] -# nkey2 = get_nkey_from_key6j(Lam,N3,N4,L3,0) -# return tHOB[nkey2] * phase #* (-1)^(Lr+Lb) -# # This part (-1)^(Lr+Lb) is different from HObracket functions -# end - -# """ -# PreCalc6j(emax) - -# Preallocating Wigner-6j symbols. -# The `d6j` have -# ```math -# \\begin{Bmatrix} -# j_a & j_b & J \\\\ j_c & j_d & J' -# \\end{Bmatrix} -# ``` -# with half-integer ``ja,jb,jc,jd``. -# The `dict6j` and `d6j_nabla` -# ```math -# \\begin{Bmatrix} -# j_1/2& j_2/2& 1 \\\\ l_2& l_1& 1/2 -# \\end{Bmatrix} -# ``` -# are used in `kinetic_tb`, and the `d6j_int` will be used for harmonic oscillator brackets, HF, MBPT, IMSRG, etc. -# """ -# function PreCalc6j(emax::Int,only_halfinteger=false) -# Jmax = maximum([6,2*emax+1]) -# d6j = [ Dict{Int64,Float64}() for i=0:Jmax] -# d6j_int = [ Dict{Int64,Float64}() for J = 0:Jmax] -# @threads for totJ = 0:Jmax -# tdict = d6j[totJ+1] -# for ja = 1:2:Jmax -# for jb = 1:2:Jmax -# if tri_check(ja,jb,totJ*2)==false;continue;end -# for jd =1:2:Jmax -# for Jp = 0:Jmax -# if tri_check(jb,jd,Jp*2)==false;continue;end -# for jc = 1:2:Jmax -# if tri_check(jd,totJ*2,jc)==false;continue;end -# if tri_check(ja,Jp*2,jc)==false;continue;end -# t6j = wigner6j(Float64,ja//2,jb//2,totJ,jd//2,jc//2,Jp) -# nkey = get_nkey_from_key6j(ja,jb,jd,jc,Jp) -# tdict[nkey] = t6j -# end -# end -# end -# end -# end -# if !only_halfinteger -# tdict = d6j_int[totJ+1] -# for j1 = 0:jmax -# for j2 = j1:jmax -# if !tri_check(j1,j2,totJ);continue;end -# for Jp = totJ:Jmax -# for j3 = 0:jmax -# if !tri_check(j2,j3,Jp);continue;end -# for j4 = 0:jmax -# if !tri_check(j3,j4,totJ);continue;end -# if !tri_check(j1,j4,Jp);continue;end -# t6j = wigner6j(Float64,j1,j2,totJ,j3,j4,Jp) -# nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) -# tdict[nkey] = t6j -# end -# end -# end -# end -# end -# end -# end -# d6j_nabla = Dict{Vector{Int64},Float64}() -# totJ = 1 -# for ja = 1:2:Jmax -# for jb = 1:2:Jmax -# if tri_check(ja,jb,2)==false;continue;end -# for l2 =0:emax -# if tri_check(jb//2,l2,1//2)==false;continue;end -# for l1 = 0:emax -# if tri_check(l2,totJ,l1)==false;continue;end -# if tri_check(ja//2,1//2,l1)==false;continue;end -# d6j_nabla[[ja,jb,l2,l1,0]] = wigner6j(Float64,ja//2,jb//2,1,l2,l1,1//2) -# end -# end -# end -# end -# return d6j,d6j_nabla,d6j_int -# end -# """ -# wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) -# To calculate Wigner 9j symbols from pre-allocated dictionary `d6j_int`. -# remmant for two-body force -# """ -# function wigner9j_from_dict6j(j1,j2,j3,j4,j5,j6,j7,j8,j9,d6j_int) -# s= 0.0 -# xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) -# xmax = min(abs(j1+j9),abs(j2+j6),abs(j4+j8)) -# for x =xmin:xmax -# t = (-1)^(2*x) * (2*x+1) -# t *= get_dict6jint_for9j(j1,j4,j7,j8,j9,x,d6j_int) -# t *= get_dict6jint_for9j(j2,j5,j8,j4,x,j6,d6j_int) -# t *= get_dict6jint_for9j(j3,j6,j9,x,j1,j2,d6j_int) -# s += t -# end -# return s -# end - -# """ -# get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int) -# To get Wigner6j -# ```math -# \\begin{Bmatrix} -# j_a & j_b & J \\\\ j_c & j_d & J' -# \\end{Bmatrix} -# ``` -# from pre-allocated dictionary `d6j_int`. -# Since `d6j_int` is prepared assuming some symmetries to reduce the redundancy, -# some rows and columns are to be swapped in this function. -# """ -# function get_dict6jint_for9j(ja,jb,tJ,jc,jd,tJp,d6j_int;get_val=true) -# oja = ja; ojb = jb; oJ = tJ; ojc=jc;ojd=jd; oJp = tJp -# j1 = ja; j2 = jb; J = tJ; j3=jc;j4=jd; Jp = tJp -# flip_JJp = (tJ>tJp) -# if flip_JJp -# Jp = tJ; J = tJp -# j1 = ja; j2 = jd; j3 = jc; j4 = jb -# end -# flip_j1j2 = (j1 > j2) -# if flip_j1j2 -# ja = j1; jb = j2; jc = j3; jd = j4 -# j1 = jb; j2 = ja; j3 = jd; j4 = jc -# end -# nkey = get_nkey_from_key6j(j1,j2,j3,j4,Jp) -# r = get(d6j_int[J+1],nkey,0.0) -# if r ==0.0; r = wigner6j(Float64,oja,ojb,oJ,ojc,ojd,oJp);end -# return r -# end - - -# """ -# s_wigner9j(j1,j3,j4,j6,j7,j8,j9) - -# to calc. wigner9j for specific cases with j2=j5=1/2 -# ```math -# \\begin{Bmatrix} -# j_1 & 1/2 & j_3 \\\\ j_4 & 1/2 & j_6 \\\\ j_7 & j_8 & j_9 -# \\end{Bmatrix} -# ``` -# """ -# function s_wigner9j(j1,j3,j4,j6,j7,j8,j9) -# s= 0.0 -# xmin = max(abs(j1-j9),abs(Int(1//2-j6)),abs(j4-j8)) -# xmax = min(abs(j1+j9),abs(Int(1//2+j6)),abs(j4+j8)) -# @inbounds for x =xmin:xmax -# t = (-1.0)^(2*x) * (2.0*x+1.0) -# t *= wigner6j(Float64,j1,j4,j7,j8,j9,x) -# t *= wigner6j(Float64,1//2,1//2,j8,j4,x,j6) -# t *= wigner6j(Float64,j3,j6,j9,x,j1,1//2) -# s += t -# end -# return s -# end \ No newline at end of file +""" +associated Legendre Polynomials are calculated with AssociatedLegendrePolynomials.jl +""" +function spherical_harmonics(l, m, θ, φ) + Ylm = (-1)^m * sqrt( (2*l+1) * factorial(l-m) / ( 4*pi * factorial(l+m)) ) * Plm(l, m, cos(θ)) * (cos(m*φ)+im*sin(m*φ)) + return Ylm +end diff --git a/src/chiEFTint/calibration.jl b/src/chiEFTint/calibration.jl index d99b4477..8341f584 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -369,7 +369,7 @@ function BO_HFMBPT(it,BOobj,HFdata,to;var_proposal=0.2,varE=1.0,varR=0.25,Lam=0. BOobj.Data[it] .= BOobj.params return nothing end -function calcKernel!(it,BOobj;ini=false,eps=1.e-8) +function calcKernel!(it,BOobj;ini=false,myeps=1.e-8) Ktt = @view BOobj.Ktt[1:it,1:it] obs = BOobj.observed cand = BOobj.cand @@ -391,7 +391,7 @@ function calcKernel!(it,BOobj;ini=false,eps=1.e-8) BLAS.gemm!('T','N',1.0,tv,tv2,0.0,rTr) Ktt[i,j] = Ktt[j,i] = exp(-0.5*tau*rTr[1]) end - Ktt[i,i] += eps + Ktt[i,i] += myeps end else i = it @@ -404,7 +404,7 @@ function calcKernel!(it,BOobj;ini=false,eps=1.e-8) BLAS.gemm!('T','N',1.0,tv,tv2,0.0,rTr) Ktt[i,j] = Ktt[j,i] = exp(-0.5*tau*rTr[1]) end - Ktt[i,i] += eps + Ktt[i,i] += myeps end ## Calculate Ktt^{-1} Ktinv = @view BOobj.Ktinv[1:it,1:it] diff --git a/src/chiEFTint/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 47c3e671..31932a2b 100644 --- a/src/chiEFTint/dict_LECs.jl +++ b/src/chiEFTint/dict_LECs.jl @@ -62,8 +62,12 @@ function dict_em500n3lo() dLECs["ct3_NNLO"] = -2.828 dLECs["ct4_NNLO"] = 4.811 - dLECs["cD"] = 1.0 - dLECs["cE"] = 1.0 + dLECs["ct1_NNLO"] = -0.81 + dLECs["ct3_NNLO"] = -3.2 + dLECs["ct4_NNLO"] = 5.4 + + dLECs["cD"] = 1.264 + dLECs["cE"] = -0.120 ## N3LO GeV^-2 @@ -135,7 +139,7 @@ function dict_emn500n3lo() dLECs["ct4_NNLO"] = dLECs["c4_NNLO"] dLECs["cD"] = 0.0 dLECs["cE"] = 0.0 - + ## N3LO GeV^-2 dLECs["d12"] = 1.04 dLECs["d3"] = -0.48 @@ -218,11 +222,11 @@ function dict_emn500n4lo() dLECs["cE"] = 0.0 # ## old MAP - # dLECs["ct1_NNLO"] = -1.10 - # dLECs["ct3_NNLO"] = -4.753 - # dLECs["ct4_NNLO"] = 4.089 - # dLECs["cD"] = -0.277 - # dLECs["cE"] = 0.820 + dLECs["ct1_NNLO"] = -1.10 + dLECs["ct3_NNLO"] = -4.453 + dLECs["ct4_NNLO"] = 4.089 + dLECs["cD"] = -0.177 + dLECs["cE"] = 0.820 ## N3LO GeV^-2 dLECs["d12"] = 6.18 diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 94726ed9..42b5ce2a 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -34,7 +34,6 @@ function make_chiEFTint(;is_show=false,itnum=1,writesnt=true,nucs=[],optimizer=" end if do2n3ncalib #calibrate 2n3n LECs by HFMBPT - ## not yet updated to seperate 2n3n from NN caliblating_2n3nLECs_byHFMBPT(itnum,optimizer,MPIcomm,chiEFTobj,OPTobj,dWS,nucs,HFdata,to,io;Operators=Operators) else # write out snt/snt.bin file calc_vmom_3nf(chiEFTobj,1,to) @@ -56,7 +55,7 @@ It returns function construct_chiEFTobj(do2n3ncalib,itnum,optimizer,MPIcomm,io,to;fn_params="optional_parameters.jl") # specify chiEFT parameters params = init_chiEFTparams(;io=io,fn_params=fn_params) - dWS = prep_dWS2n(params,to) + @timeit to "prep dWS" dWS = prep_dWS2n(params,to) ## prep. momentum mesh xr_fm,wr = Gauss_Legendre(0.0,params.pmax_fm,params.n_mesh); xr = xr_fm .* hc @@ -151,6 +150,10 @@ function genLaguerre(n::Int,alpha,x) end end +""" + Legendre(n,x) +function to calculate Legendre polynomial ``P_n(x)`` +""" function Legendre(n,x) nmax = Int(ifelse(n%2==0,n//2,(n-1)//2)) tsum = 0.0 diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl index 9766ddd5..00fe0958 100644 --- a/src/chiEFTint/nn_sampling.jl +++ b/src/chiEFTint/nn_sampling.jl @@ -12,35 +12,31 @@ function updateLECs!(chiEFTobj,org_dLECs) return nothing end -function nn_IMSRG_sampling(;is_show=false,itnum=1,nucs=[],corenuc="",ref="nucl",fn_params="sample_params.jl") +function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_params="ann_sample_params.jl") to = TimerOutput() optimizer = "" MPIcomm = false io = stdout - chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(false,itnum,optimizer,MPIcomm,io,to;fn_params) + chiEFTobj,OPTobj,dWS = construct_chiEFTobj(false,itnum,optimizer,MPIcomm,io,to;fn_params) org_dLECs = copy(chiEFTobj.LECs.dLECs) - nuc = "He4" + for it = 1:itnum calcualte_NNpot_in_momentumspace(chiEFTobj,to) V12mom = chiEFTobj.V12mom V12mom_2n3n = chiEFTobj.V12mom_2n3n SRG(chiEFTobj,to) - TMtrans(chiEFTobj,HOBs,to) + calc_vmom_3nf(chiEFTobj,it,to) + TMtrans(chiEFTobj,dWS,to) sntf = chiEFTobj.params.fn_tbme hw = chiEFTobj.params.hw emax = chiEFTobj.params.emax - hf_main([nuc],sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2) + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) for ch = 1:length(V12mom) - V12mom[ch] .= 0.0; V12mom_2n3n[ch] .= 0.0 + V12mom[ch] .= 0.0 + V12mom_2n3n[ch] .= 0.0 end updateLECs!(chiEFTobj,org_dLECs) - pid = getpid() - - fname = "flowOmega/HF_$pid"*nuc*"_1.bin" - run(`mv $fname flowOmega/HF_$(it).snt.bin`) - fname = "flowOmega/Hs_$pid"*nuc*"_1.bin" - run(`mv $fname flowOmega/Hs_$(it).snt.bin`) - end + end show_TimerOutput_results(to;tf=is_show) -end \ No newline at end of file +end diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 01084b64..27eab50f 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -29,8 +29,11 @@ const nuclist = [ "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] -delta(a,b) = ifelse(a==b,1.0,0.0) -hat(a) = sqrt(2.0*a+1.0) + +delta(a::Int64,b::Int64) = ifelse(a==b,1.0,0.0) +delta(a::Float64,b::Float64) = ifelse(a==b,1.0,0.0) +hat(a::Int64) = sqrt(2.0*a+1.0) +hat(a::Float64) = sqrt(2.0*a+1.0) function chara_SLJ(S,L,Lp,J) if L==Lp return string(Int(2*S+1))*chara_L[L+1]*string(J) diff --git a/src/chiEFTint/threebody_JacobiHO.jl b/src/chiEFTint/threebody_JacobiHO.jl index 387101a4..73b95539 100644 --- a/src/chiEFTint/threebody_JacobiHO.jl +++ b/src/chiEFTint/threebody_JacobiHO.jl @@ -205,20 +205,20 @@ function inner_local(params,to) ps = params.meshpoints.ps ws = params.meshpoints.wps @timeit to "Zs" Z0s,Z0Xs,fKs,fKXs = prep_Z0s_Z0Xs_fKs(params) - Xmax_tpe = params.j3max + 1 + 2 + 2 - #println("Xmax_tpe $Xmax_tpe N3max $N3max L3max $(params.L3max) L3max*2 + 2(K2) + 2(K3) $(params.L3max*2+2+2) ") - + Xmax_tpe = params.N3max + 1 + 1 + 2 + 2 + println("Xmax_tpe $Xmax_tpe N3max $N3max L3max $(params.L3max) ") + integ_E = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_D = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_c1 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() integ_c34 = Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}}}() - - @threads for n_thre = 1:4 + nch = 0 + chs = zeros(Int64,1,1) + @timeit to "const:integ" for n_thre = 1:4 target = integ_E if n_thre == 2; target = integ_D;end if n_thre == 3; target = integ_c1;end if n_thre == 4; target = integ_c34;end - for E_bra = 0:N3max for E_ket = E_bra:N3max Ekey = get_nkey2(E_bra,E_ket) @@ -240,15 +240,16 @@ function inner_local(params,to) for n1p = 0:div(e1p,2) l1p = e1p - 2*n1p tkey1p = get_nkey3(e1p,n1p,l1p) - R1ps = Rnls_r[tkey1p] for n2p = 0:div(e2p,2) l2p = e2p - 2*n2p tkey2p = get_nkey3(e2p,n2p,l2p) - R2ps = Rnls_r[tkey2p] key_bra = get_nkey4(n1,l1,n2,l2) key_ket = get_nkey4(n1p,l1p,n2p,l2p) - integ_inner_nnlo(n_thre,target,Ekey,e4key,key_bra,key_ket,l1,l1p,l2,l2p,Xmax_tpe, - ps,ws,R1s,R1ps,R2s,R2ps,Z0s,Z0Xs,fKs,fKXs) + check_construct_integdict(target,Ekey,e4key,key_bra,key_ket;level=2) + nch += 1 + if n_thre == 4 + chs[:,nch] .= [Ekey,e4key,key_bra,key_ket,tkey1,tkey2,tkey1p,tkey2p,l1,l1p,l2,l2p] + end end end end @@ -257,13 +258,30 @@ function inner_local(params,to) end end end + if n_thre == 4; println("nch_integ $nch ",show_size_inMB("chs",chs));end + if n_thre == 3; chs = zeros(Int64,12,nch);end + nch = 0 + end + + dimch = size(chs)[2] + @timeit to "eval:integ" @threads for nch = 1:dimch + Ekey,e4key,key_bra,key_ket,tkey1,tkey2,tkey1p,tkey2p,l1,l1p,l2,l2p = @view chs[:,nch] + R1s = Rnls_r[tkey1]; R1ps = Rnls_r[tkey1p] + R2s = Rnls_r[tkey2]; R2ps = Rnls_r[tkey2p] + for n_thre = 1:4 + target = integ_E + if n_thre == 2; target = integ_D;end + if n_thre == 3; target = integ_c1;end + if n_thre == 4; target = integ_c34;end + integ_inner_nnlo(n_thre,target,Ekey,e4key,key_bra,key_ket,l1,l1p,l2,l2p,Xmax_tpe, + ps,ws,R1s,R1ps,R2s,R2ps,Z0s,Z0Xs,fKs,fKXs) + end end return inner_integ_local(integ_c1,integ_c34,integ_D,integ_E) end - + function integ_inner_nnlo(n_thre,target,Ekey,e4key,key_bra,key_ket,l1,l1p,l2,l2p,Xmax_tpe, ps,ws,R1s,R1ps,R2s,R2ps,Z0s,Z0Xs,fKs,fKXs) - check_construct_integdict(target,Ekey,e4key,key_bra,key_ket;level=2) ret = target[Ekey][e4key][key_bra][key_ket] if n_thre == 1 # Contact Xmin = max(abs(l1-l1p),abs(l2-l2p)) @@ -346,19 +364,21 @@ function prep_inner_integ(params3N,to) end function Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) - print("Calculating inner integrals... ") - @timeit to "prep_inner" inner_integ = prep_inner_integ(params3N,to) - println("=> Done!") labframe = true if labframe #calculation of 3NF in laboratory frame(???) print("Calculating CFPs") @timeit to "chJPT" JPTs,cfps = calc_channel_JPT(params3N,to) - println("=> Done!") - print("Calculating JacobiHO matrix elements") - @timeit to "calc JacobiHO_3NF" JacobiHO_3NF(LECs,params3N,JPTs,cfps,inner_integ) - println("=> Done!") + println("Calculating inner integrals... ") + @timeit to "prep_inner" inner_integ = prep_inner_integ(params3N,to) + println("Calculating JacobiHO matrix elements") + @timeit to "calc JacobiHO_3NF" dict_JPTN_dim,idx_dict_JPT = JacobiHO_3NF(LECs,params3N,JPTs,cfps,inner_integ) @timeit to "read JacobiHO_3NF" read_JacobiHO_3NF(params3N,JPTs) + println("Preparing lab kets...") + @timeit to "prepLab" begin + dict_lab_JPT = prep_lab_space(params3N) + const_labHO(params3N,JPTs,dict_lab_JPT,dict_JPTN_dim,idx_dict_JPT) + end else #solve three-body system end @@ -485,7 +505,6 @@ function set_cfps(cfpdim,cfpvals_ch,JPT,nlsjts,params,to) nlsjt = @views nlsjts[N+1] if nphys == 0;continue;end if north == 0;continue;end - #println("N = $N JPT $JPT i $i ndim/north $nphys $north ") A = zeros(Float64,nphys,nphys) for ib = 1:nphys n12,l12,s12,j12,t12,n3,l3,j3 = @view nlsjt[:,ib] @@ -520,7 +539,7 @@ function write_cfp_bin(io,north,nphys,vals,vecs,JPT,N,params,cfpvals_ch) elseif abs(val-0.0) < 1.e-5 nothing else - @error "warn! something is wrong:eval cfp $val" + @error "warn! something is wrong @JPT $JPT channel : $val" exit() end end @@ -555,21 +574,22 @@ function JacobiHO_3NF(LECs,params3NF,JPTs,cfps,inner_integ;verbose=false,debug=t N3max = params3NF.N3max cfpdims = cfps.cfpdims nallo = nallp = 0 - dict_N_idx = Dict("phys" =>[ Dict{Int64,Int64}() for idx = 1:length(JPTs)], - "orth" =>[ Dict{Int64,Int64}() for idx = 1:length(JPTs)]) - dict_JPT_dim = Dict{String,Dict{Int64,Int64}}("phys"=>Dict{Int64,Int64}(),"orth"=>Dict{Int64,Int64}()) + dict_JPTN_dim = Dict("phys" =>[ Dict{Int64,Vector{Int64}}() for idx = 1:length(JPTs)], + "orth" =>[ Dict{Int64,Vector{Int64}}() for idx = 1:length(JPTs)]) + idx_dict_JPT = Dict{Vector{Int64},Int64}() for (idx_JPT,JPT) in enumerate(JPTs) - J,P,T = JPT + J,P,T = JPT + idx_dict_JPT[[J,P,T]] = idx_JPT notmp = nptmp = 0 for N = 0:N3max nphys,north = cfpdims[idx_JPT][N+1] - dict_N_idx["orth"][idx_JPT][N] = notmp - dict_N_idx["phys"][idx_JPT][N] = nptmp + dict_JPTN_dim["orth"][idx_JPT][N] = [north,notmp] + dict_JPTN_dim["phys"][idx_JPT][N] = [nphys,nptmp] notmp += north nptmp += nphys end - dict_JPT_dim["phys"][idx_JPT] = nptmp - dict_JPT_dim["orth"][idx_JPT] = notmp + dict_JPTN_dim["orth"][idx_JPT][N3max+1] = [notmp,notmp] + dict_JPTN_dim["phys"][idx_JPT][N3max+1] = [nptmp,nptmp] nallp += nptmp nallo += notmp if verbose @@ -581,10 +601,10 @@ function JacobiHO_3NF(LECs,params3NF,JPTs,cfps,inner_integ;verbose=false,debug=t for (idx_JPT,JPT) in enumerate(JPTs) if !check_binexists(JPT,params3NF,"JacobiHO") || debug - calc_write_JacobiHO_ME(idx_JPT,N3max,JPT,cfps,dict_JPT_dim,dict_N_idx,params3NF,LECs,inner_integ;debug=debug) + calc_write_JacobiHO_ME(idx_JPT,N3max,JPT,cfps,dict_JPTN_dim,params3NF,LECs,inner_integ;debug=debug) end end - return nothing + return dict_JPTN_dim,idx_dict_JPT end function read_JacobiHO_3NF(params3NF,JPTs;verbose=false) @@ -611,15 +631,14 @@ function read_JacobiHO_3NF(params3NF,JPTs;verbose=false) end function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, - cfps,dict_JPT_dim,dict_N_idx, - params3NF,LECs,inner_integ;debug=false) + cfps,dict_JPTN_dim,params3NF,LECs,inner_integ;debug=false) fn = make_binname(JPT,params3NF,"JacobiHO_"*params3NF.regulator) J,P,T = JPT chs = cfps.chs cfpdims = cfps.cfpdims cfpvals = cfps.cfpvals - dim_phys = dict_JPT_dim["phys"][idx_JPT] - dim_orth = dict_JPT_dim["orth"][idx_JPT] + dim_phys = dict_JPTN_dim["phys"][idx_JPT][N3max+1][1] + dim_orth = dict_JPTN_dim["orth"][idx_JPT][N3max+1][1] Vmat = zeros(Float64,dim_phys,dim_phys) Cmat = zeros(Float64,dim_orth,dim_phys) tmat = zeros(Float64,dim_orth,dim_phys) @@ -630,9 +649,9 @@ function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, nphys_bra,north_bra = cfpdims[idx_JPT][N_bra+1] cfpval_bra = cfpvals[idx_JPT][N_bra+1] if nphys_bra * north_bra ==0;continue;end - ibra_p_ini = dict_N_idx["phys"][idx_JPT][N_bra] + ibra_p_ini = dict_JPTN_dim["phys"][idx_JPT][N_bra][2] ibra_p_fin = ibra_p_ini + nphys_bra - ibra_o_ini = dict_N_idx["orth"][idx_JPT][N_bra] + ibra_o_ini = dict_JPTN_dim["orth"][idx_JPT][N_bra][2] ibra_o_fin = ibra_o_ini + north_bra target_C = @view Cmat[ibra_o_ini+1:ibra_o_fin,ibra_p_ini+1:ibra_p_fin] target_C .= cfpval_bra @@ -644,7 +663,7 @@ function calc_write_JacobiHO_ME(idx_JPT::Int,N3max::Int64,JPT, chmat_ket = chs[idx_JPT][N_ket+1] nphys_ket,north_ket = cfpdims[idx_JPT][N_ket+1] if nphys_ket * north_ket ==0;continue;end - iket_p_ini = dict_N_idx["phys"][idx_JPT][N_ket] + iket_p_ini = dict_JPTN_dim["phys"][idx_JPT][N_ket][2] iket_min = ifelse(N_bra==N_ket,ibra_nlsjt,1) for iket_nlsjt = iket_min:nphys_ket k_n12,k_l12,k_s12,k_j12,k_t12,k_n3,k_l3,k_j3 = @view chmat_ket[:,iket_nlsjt] @@ -745,7 +764,7 @@ end function prep_Z0s_Z0Xs_fKs(params) N3max = params.N3max - Xmax = 2*N3max # will be truncated + Xmax = max(params.N3max + 1 + 1 + 2 + 2,2*N3max) # will be truncated ps = params.meshpoints.ps ws = params.meshpoints.wps Z0s = Dict{Int64,Float64}() @@ -914,20 +933,6 @@ Eq.(15) in P.Navratil return coeffE * tdot * (hats * phase * X6js) end -function flip_needed_6j(j1,j2,J12,j3,J,J23,dict) - ret = 0.0 - if j1 <= j2 - key2_1 = get_nkey3(j1,j2,J12) - key2_2 = get_nkey3(j3,J,J23) - ret = dict[key2_1][key2_2] - else - key2_1 = get_nkey3(j2,j1,J12) - key2_2 = get_nkey3(J,j3,J23) - ret = dict[key2_1][key2_2] - end - return ret -end - """ Navratil Eq.(30) (-1)^(-t12-t12') is needed to cancel the factor from IsospinDot @@ -1138,16 +1143,15 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k for Z = Zmin:Zmax Zfac = hat(Z)^2 * (-1)^Z R9j = call_d9j_lsj(R*2,1*2,Z*2,b_l3*2,1,b_j3,k_l3*2,1,k_j3,d9j_lsj) - Z6j_1 = call_d6j(b_j12*2,k_j12*2,Z*2,k_j3,b_j3,dJ123,d6j_lj) - if Z6j_1 == 0.0;continue;end Z6j_2 = call_d6j_nond(Z,1,Y,K2,R,1,d6j_int) zc3_6j = call_d6j_nond(Z,1,Y,K1,V,1,d6j_int) - zc3_9j = call_d9j_int_notdoubled(V,1,Z,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) - + zc3_9j = call_d9j_int_notdoubled(V,1,Z,b_l12,b_s12,b_j12,k_l12,k_s12,k_j12,d9j_int) + Z_c4 = Zfac * R9j * Z6j_1 * Z6j_2 Z_c3 = Z_c4 * zc3_9j * zc3_6j - + if Z_c4 == 0.0;continue;end + for K3 = 0:K2 K3fac = sqrt(binomial(2*K2+1,2*K3)) * hat(K2-K3) @@ -1158,7 +1162,7 @@ function tpe_JacobiHO_local(params3NF,LECs,inner_integ::inner_integ_local,bra::k if !tri_check(X,K2-K3,R);continue;end Xfac = hat(X)^2 * call_dcgm0(X,K3,Y,dcgm0) * call_dcgm0(X,K2-K3,R,dcgm0) Xfac *= call_d6j_nond(Y,K2,R,K2-K3,X,K3,d6j_int) - if Xfac == 0.0; continue;end + if Xfac == 0.0; continue;end integ = dict_c34[get_nkey4(K1,K2,K3,X)] ret_c3 += c3fac * K12fac * Vfac * Rfac * Yfac * Z_c3 * K3fac * Xfac * integ diff --git a/src/chiEFTint/threebody_lab.jl b/src/chiEFTint/threebody_lab.jl new file mode 100644 index 00000000..a48beadc --- /dev/null +++ b/src/chiEFTint/threebody_lab.jl @@ -0,0 +1,175 @@ +struct sps_nljtz + n::Int64 + l::Int64 + j::Int64 + e::Int64 + tz::Int64 + isocc::Bool +end + +struct sps_nlj + n::Int64 + l::Int64 + j::Int64 + e::Int64 +end + +struct ket_labHO + p::sps_nljtz + q::sps_nljtz + r::sps_nljtz + Tz::Int64 + J::Int64 + T::Int64 +end + +function prep_lab_space(params) + e3max = params.e3max + N3max = params.N3max + J3max = params.j3max + J12max = params.J12max + emax = params.e2max + e2max = emax * 2 + println("emax $emax e2max $e2max") + J12max = J3max #ad hoc + + nsps = div(emax*(emax+1),2) + spsISO = sps_nlj[ ] + for e = 0:emax + for l = 0:e + if (e-l)%2 != 0; continue;end + n = div(e-l,2) + for j = abs(2*l-1):2:2*l+1 + push!(spsISO,sps_nlj(n,l,j,e)) + end + end + end + dict_lab_JPT = Dict{Int64,Vector{Int64}}() + for Jtot = 1:2:max(J3max,2*e3max+3) + for Ptot = 1:-2:-1 + for Ttot = 1:2:3 + Ncnt = Dict{Int64,Int64}(); for N = 0:N3max; Ncnt[N] = 0; end + for i1 = 1:nsps + o1 = spsISO[i1]; l1 = o1.l; j1 = o1.j + for i2 = 1:i1 + o2 = spsISO[i2]; l2 = o2.l; j2 = o2.j + for i3 = 1:i2 + o3 = spsISO[i3]; l3 = o3.l; j3 = o3.j + if o1.e+o2.e > e2max || o1.e+o3.e > e2max || o2.e+o3.e > e2max;continue;end + if o1.e+o2.e+o3.e > e3max; continue;end + if (-1)^(l1+l2+l3) != Ptot; continue; end + N = o1.e+o2.e+o3.e + for j12 = div(abs(j1-j2),2):div(j1+j2,2) + if !tri_check(j12,j3/2,Jtot/2);continue;end + for t12 = 0:1 + if !tri_check(t12,1/2,Ttot/2);continue;end + if i1 == i2 && (j12 +t12)%2==0;continue;end + Ncnt[N] += 1 + end + end + end + end + end + for N = 0:N3max + tkey = get_nkey4(Jtot,Ptot,Ttot,N) + dict_lab_JPT[tkey] = [ Ncnt[N],0,0 ] + end + end + end + end + return dict_lab_JPT +end + +function const_labHO(params,JPTs,dict_lab_JPT,dict_JPTN_dim,idx_dict_JPT) + #j12 L12 lam lcm + # Jpq lr l3 Jrel + # J jr sr j3 + for (idx_JPT,JPT) in enumerate(JPTs) + J,P,T = JPT + ch_kets_labHO(params,J,P,T,dict_lab_JPT,dict_JPTN_dim,idx_dict_JPT) + end +end + +function ch_kets_labHO(params,J,P,T,dict_lab_JPT,dict_JPTN_dim,idx_dict_JPT) + e3max = params.e3max + J3max = params.j3max + labHO_mat = zeros(Int64,1,1) + labHO_mat123 = zeros(Int64,1,1) + for loop = 1:2 + ndim = ndim123 = 0 + for n123 = 0:e3max + for E = 0:n123 + ecm = n123 - E + for ncm = 0:div(ecm,2) + lcm = ecm - 2*ncm + for jrel = abs(J-2*lcm):2:min(J3max,2*e3max+3,J+2*lcm) + for prel = -1:2:1 + if P != prel * (-1)^(lcm); continue; end + idx_rel = idx_dict_JPT[[jrel,prel,T]] + no = dict_JPTN_dim["orth"][idx_rel][E][1] + if no == 0; continue; end + if loop == 2 + for j = 1:no + ndim += 1 + tv = @view labHO_mat[:,ndim] + tv[1] = E; tv[2] = prel; tv[3] = jrel + tv[4] = j; tv[5] = ncm; tv[6] = lcm + end + else + ndim += no + end + end + end + end + end + for e12 = 0:n123 + for e3 = 0:n123-e12 + if e12 + e3 > e3max; continue;end + ecm = n123-e12-e3 + for n12 = 0:div(e12,2) + l12 = e12 - 2*n12 + for n3 = 0:div(e3,2) + l3 = e3 - 2*n3 + for ncm = 0:div(ecm,2) + lcm = ecm - 2*ncm + for s12 = 0:1 + for j12 = abs(l12-s12):l12+s12 + for j3 = abs(2*l3-1):2:2*l3+1 + for t12 = 0:1 + if !tri_check(t12,1/2,T/2); continue;end + if (-1)^(l12+s12+t12) != -1;continue;end + if (-1)^(l12+l3+lcm) != P; continue;end + for jrel = abs(2*j12-j3):2:min(2*j12+j3,J3max) + if !tri_check(lcm,jrel/2,J/2);continue;end + ndim123 += 1 + if loop == 2 + tv = @view labHO_mat123[:,ndim123] + tv .= [n12,l12,s12,j12,t12,n3,l3,j3,ncm,lcm,jrel,e12+e3] + end + end + end + end + end + end + end + end + end + end + end + end + if loop == 1 + labHO_mat = zeros(Int64,6,ndim) + labHO_mat123 = zeros(Int64,12,ndim123) + nlab = 0 + for N = 0:params.N3max + tkey = get_nkey4(J,P,T,N) + nlab += dict_lab_JPT[tkey][1] + end + tkey = get_nkey4(J,P,T,params.N3max) + dict_lab_JPT[tkey][2] = ndim + dict_lab_JPT[tkey][3] = ndim123 + println("J",@sprintf("%3i",J)," P",@sprintf("%3i",P)," T ",@sprintf("%3i",T)," nlab $nlab ndim $ndim ndim123 $ndim123") + end + end + return nothing +end diff --git a/src/chiEFTint/threebodyforce.jl b/src/chiEFTint/threebodyforce.jl index c78d972a..afabb426 100644 --- a/src/chiEFTint/threebodyforce.jl +++ b/src/chiEFTint/threebodyforce.jl @@ -1,31 +1,8 @@ -""" - struct `nine_j_stuff` 9j dict and keys used for HOBs in 3NF -""" -struct nine_j_stuff - dict9j_HOB::Vector{Dict{Int64,Dict{Int64,Dict{Int64,Float64}}}} - tkeys9j::Vector{Vector{Int64}} -end - -struct dWS3n - dcgm0::Dict{Int64,Float64} - d6j_hfspin::Dict{Int64,Float64} - d6j_int::Vector{Dict{Int64,Float64}} - d6j_dot::Dict{Int64,Dict{Int64,Float64}} - d6j_lj3::Dict{Int64,Dict{Int64,Float64}} - d9j::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} - d9j_int::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} - dtri::Dict{Vector{Int64},Float64} - keycg::Vector{Vector{Int64}} - key6j::Vector{Int64} - key9j::Vector{Int64} - ninej_stuff::nine_j_stuff -end - struct dWS3N dtri::Dict{Int64,Float64} dcgm0::Dict{Int64,Float64} - d6j_int::Dict{Int64,Float64} - d6j_lj::Dict{Int64,Float64} + d6j_int::Dict{UInt64,Float64} + d6j_lj::Dict{UInt64,Float64} d9j_int::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} d9j_lsj::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} dictHOB::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} @@ -42,7 +19,8 @@ struct mesh_3NF wus::Vector{Float64} end -struct params3b +struct params3b + e2max::Int64 e3max::Int64 N3max::Int64 L3max::Int64 @@ -109,6 +87,12 @@ function dev_param3NF() e3max = 4 N3max = 10 # to be 40? j3max = 9 # said to be sufficient, but can be e3max*2 + 3 + + # for check + N3max = 5 + j3max = 9 + e3max = 3 + L3max = min(N3max,div(j3max-1,2)) J12max = 2*j3max chiorder3b = 2 # NNLO @@ -149,6 +133,7 @@ function make_3b_mesh_mats(pmax3,Np,Nq,Nangle) end function get_params3N(param_str,paramsNN,LECs,to;io=stdout) + e2max = paramsNN.emax Np,Nq,Nangle,e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,main_basis,regulator = dev_param3NF() if param_str != "dev" @error "param_str = $paramstr is not supported now" @@ -157,7 +142,7 @@ function get_params3N(param_str,paramsNN,LECs,to;io=stdout) dWS = prep_dWS3N(N3max,J12max,j3max,to) meshpoints = make_3b_mesh_mats(pmax3,Np,Nq,Nangle) - return params3b(e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,main_basis,regulator) + return params3b(e2max,e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,main_basis,regulator) end function overwrite3NFparams(fn,e3max_in,N3max_in,L3max_in,j3max_in,J12max_in,hw_in,chiorder3b_in,Lambda3NF_in,LambdaChi_in,TFrenorm_in,pmax3_in,rmax3_in) @@ -180,16 +165,6 @@ function overwrite3NFparams(fn,e3max_in,N3max_in,L3max_in,j3max_in,J12max_in,hw_ return e3max_r,N3max_r,L3max_r,j3max_r,J12max_r,hw_r,chiorder3b_r,Lambda3NF_r,LambdaChi_r,TFrenorm_r,pmax3_r,rmax3_r end -""" - overwrite_key6!(s12,S,s45,key) - -overwrite key for 6j symbols -""" -function overwrite_key6!(s12,S,s45,key) - key[1]=s12; key[2]=S; key[3]=s45 - return nothing -end - """ anti_op_isospin(params,n12,l12,s12,j12,t12,n3,l3,j3,n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot,to) @@ -267,13 +242,10 @@ function nonlocal_regulator_3NF(p,q,npow,Lambda;type="Navratil") end """ -!PRC 66, 064001(2002)の式(A4)? -! 6 E *(4 pi)^2 δJJ' δMM' δTT' δMTMT' δl0 δλ0 δl'0 δλ0 δsj δs'j' δI1/2 δI'1/2 δtt' δss' (-1)^(t+1) w6j(1/2,1/2,t,1/2,1/2,1) -! P.Navratil Few Body Syst. (2007) 41:117-140 式(14)に関連する表式が現れる -! <τ2・τ3> = 6 (-1)^(t+t'+T+1/2) *wigner6j(t,t',1,1/2,1/2,1/2) * wigner6j(t,t',1,1/2,1/2,T) +<τ2・τ3> = 6 (-1)^(t+t'+T+1/2) *wigner6j(t,t',1,1/2,1/2,1/2) * wigner6j(t,t',1,1/2,1/2,T) """ function IsospinDot(t_ij::Int,t_kl::Int,dT::Int,d6j) - fac = 6.0 * (-1)^(t_ij + t_kl + (dT+1)//2 ) + fac = 6.0 * (-1)^(t_ij + t_kl + div(dT+1,2) ) if t_ij == t_kl == 0; return 0.0;end w6j1 = call_d6j(t_ij*2,t_kl*2,2,1,1,1,d6j) w6j2 = call_d6j(t_ij*2,t_kl*2,2,1,1,dT,d6j) diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 6d2c25ca..65cb5d9a 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -72,7 +72,8 @@ struct chan2b Tz::Int64 prty::Int64 J::Int64 - kets::Vector{Vector{Int64}} + kets::Vector{NTuple{2,Int64}} + nkets::Int64 end """ @@ -80,13 +81,14 @@ struct `Chan2bD` # Fields - `Chan2b::Vector{chan2b}` array of chan2b (ch=1,...,nchan) - `dict_ch_JPT::Dict{Vector{Int64},VdictCh}` dict to get VdictCh by given key `[J,prty,T]` -- `dict_ch_idx_from_ket::Vector{Vector{Dict{Vector{Int64},Vector{Vector{Int64}}}}}` dict to get [ch,idx], having array structure [pnrank(=1/2/3)][J+1], `key`=ket +- `dict_ch_idx_from_ket::Vector{Vector{Dict{Int64,Vector{Vector{Int64}}}}}` dict to get [ch,idx], having array structure [pnrank(=1/2/3)][J+1], `key`=ket - `dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}}` dict to get idx from ket, having array structure [ch] """ struct chan2bD Chan2b::Vector{chan2b} - dict_ch_JPT::Dict{Vector{Int64},VdictCh} - dict_ch_idx_from_ket::Vector{Vector{Dict{Vector{Int64},Vector{Vector{Int64}}}}} + dict_ch_JPT::Dict{UInt64,VdictCh} + dict_ch_idx_from_ket::Dict{UInt64,NTuple{2,Int64}} + #dict_ch_idx_from_ket::Vector{Vector{Dict{UInt64,NTuple{2,Int64}}}} dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} end @@ -105,8 +107,8 @@ end struct `PandyaObject`, used for Pandya transformation (especially in `comm222ph_ss!`) """ struct PandyaObject - numbers::Vector{Vector{Int64}} - numbers_addinv::Vector{Vector{Int64}} + numbers::Vector{NTuple{4,Int64}} + numbers_addinv::Vector{NTuple{4,Int64}} Chan2b::Vector{chan2b} phkets::Vector{Vector{Int64}} copy_1bmat::Vector{Matrix{Float64}} @@ -139,6 +141,7 @@ struct `dictTBMEs` contains dictionaries for TBME/monopole struct dictSnt dictTBMEs::Vector{Dict{Vector{Int64},Vector{Float64}}} dictMonopole::Vector{Dict{Vector{Int64},valDictMonopole}} + #dictMonopole::Vector{Dict{NTuple{2,Int64},valDictMonopole}} end @@ -210,15 +213,15 @@ mutable struct `SingleParticleState` - `v::Bool` whether belongs to "valence" or not - `q::Bool` whether belongs to "q-space" or not """ -mutable struct SingleParticleState +struct SingleParticleState n::Int64 l::Int64 j::Int64 tz::Int64 - occ::Float64 - c::Bool - v::Bool - q::Bool + occ::Vector{Float64} + c::Vector{Bool} + v::Vector{Bool} + q::Vector{Bool} end """ @@ -326,8 +329,8 @@ struct `dWS2n`, Wigner symbols used in PreCalcHOB struct dWS2n dtri::Dict{Int64,Float64} dcgm0::Dict{Int64,Float64} - d6j_int::Dict{Int64,Float64} - d6j_lj::Dict{Int64,Float64} + d6j_int::Dict{UInt64,Float64} + d6j_lj::Dict{UInt64,Float64} d9j_lsj::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} dictHOB::Dict{Int64,Dict{Int64,Dict{Int64,Float64}}} -end \ No newline at end of file +end diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 6d3c9525..f099c2fc 100644 --- a/src/hartreefock.jl/hf_mbpt.jl +++ b/src/hartreefock.jl/hf_mbpt.jl @@ -50,7 +50,7 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false, for ib = 1:npq α, α_ = kets[ib] oα = sps[α]; oα_= sps[α_] - nafac = oα.occ * oα_.occ + nafac = oα.occ[1] * oα_.occ[1] if nafac == 0.0; continue;end if (oα.tz + oα_.tz != Tz);continue;end iα = div(α,2) + α%2 @@ -59,7 +59,7 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false, e1b_α_ = ifelse(α_%2==1,e1b_p,e1b_n) for ik = 1:npq β, β_ = kets[ik] - if sps[β].occ + sps[β_].occ !=0.0;continue;end + if sps[β].occ[1] + sps[β_].occ[1] !=0.0;continue;end if (sps[β].tz + sps[β_].tz != Tz);continue;end iβ = div(β,2) + β%2 iβ_= div(β_,2) + β_%2 @@ -120,8 +120,6 @@ More details can be found in e.g. Dr. thesis by A.Tichai (2017, TU Darmstadt). """ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;verbose=false,io=io) d6j_lj = dWS.d6j_lj - p_sps = modelspace.p_sps - n_sps = modelspace.n_sps sps = modelspace.sps holes = modelspace.holes particles = modelspace.particles @@ -145,15 +143,15 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;ve npq = length(kets) for i = 1:npq α, α_ = kets[i] - nafac = sps[α].occ * sps[α_].occ + nafac = sps[α].occ[1] * sps[α_].occ[1] if nafac == 0; continue;end for j = 1:npq β, β_ = kets[j] - if sps[β].occ + sps[β_].occ == 0 + if sps[β].occ[1] + sps[β_].occ[1] == 0 v1 = Gam[i,j] for k = 1:npq γ, γ_ = kets[k] - if sps[γ].occ + sps[γ_].occ != 0.0; continue;end + if sps[γ].occ[1] + sps[γ_].occ[1] != 0.0; continue;end v2 = Gam[j,k] v3 = Gam[k,i] nume = v1 * v2 * v3 @@ -161,12 +159,12 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dWS,Gamma,to;ve EMP3_pp += (2*J+1) * nume/deno # * nafac end end - nbfac = sps[β].occ * sps[β_].occ + nbfac = sps[β].occ[1] * sps[β_].occ[1] if nbfac != 0 v1 = Gam[i,j] for k = 1:npq γ, γ_ = kets[k] - if sps[γ].occ + sps[γ_].occ != 0; continue;end + if sps[γ].occ[1] + sps[γ_].occ[1] != 0; continue;end v2 = Gam[j,k] v3 = Gam[k,i] nume = v1 * v2 * v3 @@ -275,7 +273,9 @@ function vPandya(a,b,c,d,ja,jb,jc,jd,totJ,dict_2b_ch,d6j_lj,Gamma,keych;verbose= t6j = call_d6j(ja,jd,totJ*2,jc,jb,Jp*2,d6j_lj) if t6j == 0.0; continue;end keych[3] = Jp - vch = dict_2b_ch[keych].Vch; vdict = dict_2b_ch[keych].Vdict + vch = dict_2b_ch[get_nkey3_JPT(keych[1],keych[2],Jp)].Vch + vdict = dict_2b_ch[get_nkey3_JPT(keych[1],keych[2],Jp)].Vdict + norfac = ifelse(a == b,sqrt(2.0),1.0) * ifelse(c == d,sqrt(2.0),1.0) if a > b; norfac *= (-1)^(div(ja+jb,2)+Jp+1); end if c > d; norfac *= (-1)^(div(jc+jd,2)+Jp+1); end diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index 0cf92a20..fde1a2df 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -86,7 +86,7 @@ function rm_comment(lines) for line in lines line = strip(line) if length(line) > 0 - if startswith(line,"!") + if startswith(line,"!")||startswith(line,"#") continue end end @@ -118,13 +118,15 @@ function readsnt(sntf,binfo,to) @inbounds for i = 1:lp ith,n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i]," "))[1:5]) if (2*n+l <= emax_calc) - push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + #push!(p_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) + push!(p_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end @inbounds for i = 1:lp ith, n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i+ln]," "))[1:5]) if (2*n+l <= emax_calc) - push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + #push!(n_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) + push!(n_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end lpn_calc = get_lpln_from_emax(emax_calc) @@ -137,10 +139,20 @@ function readsnt(sntf,binfo,to) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] ofst = ln+lp+nsp+3 tls = @view lines[ofst+1:end] + ci=cj=ck=cl=cJ="-1" + cVjj=cVjj_2n3n=cVpp="0.0" @inbounds for ith = 1:ntbme tkey = zeros(Int64,4) tl = tls[ith] - ci,cj,ck,cl,cJ,cVjj,cVjj_2n3n,cVpp = split(tl) + sptl = split(tl) + nsptl = length(sptl) + if nsptl == 6 + ci,cj,ck,cl,cJ,cVjj = sptl + elseif nsptl == 7 + ci,cj,ck,cl,cJ,cVjj,cVpp=sptl + elseif nsptl == 8 + ci,cj,ck,cl,cJ,cVjj,cVjj_2n3n,cVpp=sptl + end totJ = parse(Float64,cJ); Vjj = parse(Float64,cVjj); Vjj_2n3n = parse(Float64,cVjj_2n3n); Vpp = parse(Float64,cVpp) tkey[1] = parse(Int64,ci) tkey[2] = parse(Int64,cj) @@ -150,29 +162,29 @@ function readsnt(sntf,binfo,to) nth = 2 if tkey[1] % 2 == 1 && tkey[2] % 2 == 1; nth = 1; elseif tkey[3] % 2 == 0 && tkey[4] %2 == 0; nth=3;end - phase = 1.0 - if nth == 2 + phase = 1.0 + #if nth == 2 i,j,k,l = tkey oi = sps[i];oj = sps[j];ok = sps[k];ol = sps[l] - ji = oi.j; jj = oj.j; jk = ok.j; jl = ol.j + ji = oi.j; jj = oj.j; jk = ok.j; jl = ol.j phaseij = (-1)^(div(ji+jj,2)+totJ+1) phasekl = (-1)^(div(jk+jl,2)+totJ+1) flipij = ifelse(i>j,true,false) flipkl = ifelse(k>l,true,false) if flipij; tkey[1] = j; tkey[2] = i; phase *= phaseij;end if flipkl; tkey[3] = l; tkey[4] = k; phase *= phasekl;end - if tkey[1] > tkey[3] + if tkey[1] > tkey[3] || (tkey[1] == tkey[3] && tkey[2] > tkey[4]) a,b,c,d = tkey tkey[1] = c; tkey[2] = d; tkey[3] = a; tkey[4] = b end - end + #end tdict = dicts[nth] Vjj *= phase; Vjj_2n3n *= phase; Vpp *= phase V2b = Vjj + Vjj_2n3n + Vpp*hw/Anum nkey = get_nkey_from_abcdarr(tkey) - t = get(tdict,nkey,false) + Vcm = 0.0 - if t == false + if !haskey(tdict,nkey) tdict[nkey] = [ [totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm] ] else push!(tdict[nkey],[totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm]) @@ -253,14 +265,16 @@ function readsnt_bin(sntf,binfo,to;use_Float64=false) ith = read(f,Int); n = read(f,Int); l = read(f,Int) j = read(f,Int); tz = read(f,Int) if 2*n + l <= emax_calc; - push!(p_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + #push!(p_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) + push!(p_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end @inbounds for i = 1:ln ith = read(f,Int); n = read(f,Int); l = read(f,Int) j = read(f,Int); tz = read(f,Int) if 2*n + l <= emax_calc; - push!(n_sps,SingleParticleState(n,l,j,tz,0,false,false,false)) + #push!(n_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) + push!(n_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end sps,dicts1b = make_sps_and_dict_isnt2ims(p_sps,n_sps,emax_calc) @@ -272,7 +286,7 @@ function readsnt_bin(sntf,binfo,to;use_Float64=false) dicts=[ Dict{Int64,Vector{Vector{Float64}}}() for pnrank=1:3] for n = 1:ntbme - tkey = zeros(Int64,4) + tkey = zeros(Int64,4) org_ijkl = [read(f,Int16) for k=1:4];tkey .= org_ijkl totJ = read(f,Int16) if use_Float64 @@ -293,21 +307,20 @@ function readsnt_bin(sntf,binfo,to;use_Float64=false) phasekl = (-1)^(div(jk+jl,2)+totJ+1); flipkl = ifelse(k>l,true,false) if flipij; tkey[1] = j; tkey[2] = i; phase *= phaseij;end if flipkl; tkey[3] = l; tkey[4] = k; phase *= phasekl;end - if tkey[1] > tkey[3] + if tkey[1] > tkey[3] || (tkey[1]==tkey[3]&&tkey[2]>tkey[4]) a,b,c,d = tkey tkey[1] = c; tkey[2] = d; tkey[3] = a; tkey[4] = b end end - tdict = dicts[nth] + tdict = dicts[nth] Vjj *= phase Vjj_2n3n *= phase Vpp *= phase V2b = Vjj + Vjj_2n3n + Vpp*hw/Anum nkey = get_nkey_from_abcdarr(tkey) - t = get(tdict,nkey,false) Vcm= 0.0 tJ = totJ * 1.0 - if t == false + if !haskey(tdict,nkey) tdict[nkey] = [ [tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm] ] else push!(tdict[nkey],[tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm]) @@ -380,12 +393,10 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) v1b[ith,jth] = v1b[jth,ith] = tmp end end - end - + end ### store two-body part dictMonopole is used in IMSRG #dictTBMEs = [ Dict{Vector{Int64},Float64}( ) for pnrank=1:3] dictTBMEs = [ Dict{Vector{Int64},Vector{Float64}}( ) for pnrank=1:3] - dictMonopole = [ Dict{Vector{Int64},valDictMonopole}( ) for pnrank=1:3] for pnrank=1:3 tdictl = dicts[pnrank] @@ -541,7 +552,8 @@ function def_chan2b(binfo,dicts,sps) nchan = 0 Chan2b = chan2b[ ] maxnpq = 0 - dict_2b_ch = Dict{Vector{Int64},VdictCh}() + #dict_2b_ch = Dict{Vector{Int64},VdictCh}() + dict_2b_ch = Dict{UInt64,VdictCh}() Gamma = Matrix{Float64}[ ] V2b = Matrix{Float64}[ ] tkey = zeros(Int64,4); dkey = zeros(Int64,3) @@ -579,13 +591,21 @@ function def_chan2b(binfo,dicts,sps) intkey = get_nkey2(ket[1],ket[2]) vdict[intkey] = ik end - push!(Chan2b, chan2b(Tz,prty,J,kets)) + + tuplekets = [ (ket[1],ket[2]) for ket in kets] + push!(Chan2b, chan2b(Tz,prty,J,tuplekets,length(kets))) dim = length(kets) + + # org + #push!(Chan2b, chan2b(Tz,prty,J,kets,length(kets))) + #dim = length(kets) push!(Gamma,zeros(Float64,dim,dim)) dkey[1] = Tz; dkey[2]=prty; dkey[3]=J maxnpq = ifelse(dim>maxnpq,dim,maxnpq) - dict_2b_ch[copy(dkey)] = VdictCh(nchan,vdict) + #dict_2b_ch[copy(dkey)] = VdictCh(nchan,vdict) + dict_2b_ch[get_nkey3_JPT(copy(dkey))] = VdictCh(nchan,vdict) + vmat = zeros(Float64,dim,dim) for i = 1:dim a,b = kets[i] @@ -599,6 +619,7 @@ function def_chan2b(binfo,dicts,sps) tkey[3]=a; tkey[4]=b end intkey = get_nkey_from_abcdarr(tkey) + #println("tkey $tkey intkey $intkey") for JV in tdict[intkey] tJ = JV[1] v = JV[3] + JV[4] + JV[5] /Anum + JV[6] * Anum @@ -612,22 +633,17 @@ function def_chan2b(binfo,dicts,sps) end end nch = length(Chan2b) - #println("nch $nch maxnpq $maxnpq") - dict_ch_idx_from_ket = [ [Dict{Vector{Int64},Vector{Vector{Int64}}}( ) for J=0:Jmax+1] for Tz = -2:2:2 ] - dict_idx_from_chket = [Dict{Vector{Int64},Int64}( ) for ch = 1:nch] + dict_ch_idx_from_ket = Dict{UInt64,NTuple{2,Int64}}( ) + dict_idx_from_chket = [Dict{Vector{Int64},Int64}( ) for _ = 1:nch] for ch = 1:nch tbc = Chan2b[ch]; tkets = tbc.kets; Tz = tbc.Tz; J = tbc.J - target = dict_ch_idx_from_ket[1+div(Tz+2,2)][J+1] + target = dict_ch_idx_from_ket#[div(Tz+2,2)+1][J+1] target2 = dict_idx_from_chket[ch] for (idx,ket) in enumerate(tkets) - tf = get(target,ket,false) - if tf == false - target[ket] = [ [ch,idx] ] - else - push!(target[ket],[ch,idx]) - end - target2[ket] = idx - end + nkey = get_nkey4_ketJT(ket[1],ket[2],J,Tz) + target[nkey] = (ch,idx) + target2[[ket[1],ket[2]]] = idx + end end return chan2bD(Chan2b,dict_2b_ch,dict_ch_idx_from_ket,dict_idx_from_chket),Gamma,maxnpq,V2b end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 03ae2243..524fc434 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -16,13 +16,13 @@ main function to carry out HF/HFMBPT calculation from snt file - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,emulator=false) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) chiEFTparams = init_chiEFTparams(;io=nothing) HFdata = prepHFdata(nucs,ref,["E"],corenuc) - @timeit to "prep dWS2n" dWS = prep_dWS2n(chiEFTparams,to) + @timeit to "prep dWS2n" dWS = prep_dWS2n(chiEFTparams,to;emax_calc=emax_calc) @timeit to "read" begin TF = occursin(".bin",sntf) tfunc = ifelse(TF,readsnt_bin,readsnt) @@ -32,7 +32,6 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show A=nuc.A BetaCM = chiEFTparams.BetaCM Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) - HCM = InitOp(Chan1b,Chan2bD.Chan2b) TCM = InitOp(Chan1b,Chan2bD.Chan2b) VCM = InitOp(Chan1b,Chan2bD.Chan2b) @@ -73,7 +72,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample) if return_obj; return IMSRGobj;end else if "Rp2" in Operators @@ -113,7 +112,7 @@ function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,dWS,HFdata,to;verbo for (i,tnuc) in enumerate(nucs) nuc = def_nuc(tnuc,ref,corenuc) Z = nuc.Z; N=nuc.N; A=nuc.A - binfo = basedat(nuc,sntf,hw,emax,ref) + binfo = basedat(nuc,sntf,hw,emax,ref) if i > 1 recalc_v!(A,dicts) update_1b!(binfo,sps,Hamil) @@ -157,7 +156,7 @@ function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) tket .= ket tHcm = Hcm[i,j] nkey = get_nkey_from_abcdarr(tkey) - for target in dicts[pnrank][nkey] # [ [totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Hcm] ] + for target in dicts[pnrank][nkey] #[ [totJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Hcm] ] if J != target[1];continue;end target[6] = tHcm end @@ -247,10 +246,10 @@ function def_sps(emax) if n < 0;continue;end if jmin < 1;jmin=jmax;end for j = jmin:2:jmax - push!(p_sps,SingleParticleState(n,l,j,-1,0,false,false,false)) - push!(sps,SingleParticleState(n,l,j,-1,0,false,false,false)) - push!(n_sps,SingleParticleState(n,l,j,1,0,false,false,false)) - push!(sps,SingleParticleState(n,l,j,1,0,false,false,false)) + push!(p_sps,SingleParticleState(n,l,j,-1,[0.0],[false],[false],[false])) + push!(sps,SingleParticleState(n,l,j,-1,[0.0],[false],[false],[false])) + push!(n_sps,SingleParticleState(n,l,j,1,[0.0],[false],[false],[false])) + push!(sps,SingleParticleState(n,l,j,1,[0.0],[false],[false],[false])) end end end @@ -479,7 +478,7 @@ function def_holeparticle(Chan1b,occ_p,occ_n,p_sps,n_sps) for i = 1:ifelse(pn==1,lp,ln) idx_snt = i + lp*(pn-1) msidx = snt2ms[idx_snt] - t_sps[i].occ = occs[i,i] + t_sps[i].occ[1] = occs[i,i] if occs[i,i] == 0.0 push!(particles[pn],msidx) else @@ -592,7 +591,7 @@ function get_space_chs(sps,Chan2b) kets = tbc.kets for (ik,ket) in enumerate(kets) i,j = ket - ni = sps[i].occ; nj = sps[j].occ + ni = sps[i].occ[1]; nj = sps[j].occ[1] if ni + nj == 0.0; add_ch_ket!(ch,ik,pp) else diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index a0e2d7a0..6501a2c6 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -3,7 +3,7 @@ function to multiply scaler to an operator. """ function aOp!(Op::Operator,a) - Op.zerobody[1] *= a + Op.zerobody .*= a for pn =1:2 lmul!(a,Op.onebody[pn]) end @@ -29,6 +29,24 @@ function aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a,b) end return nothing end +""" + aOp1_p_bOp2(Op1::Operator,Op2::Operator,a,b) +function to return new Operator = aOp1 + bOp2 +""" +function aOp1_p_bOp2(Op1::Operator,Op2::Operator,a,b) + ret = deepcopy(Op1); aOp!(ret,0.0) + ret.zerobody[1] = a*Op1.zerobody[1] + b*Op2.zerobody[1] + for pn = 1:2 + axpy!(a,Op1.onebody[pn],ret.onebody[pn]) + axpy!(b,Op2.onebody[pn],ret.onebody[pn]) + end + ret_2b = ret.twobody + for ch in eachindex(ret_2b) + axpy!(a,Op1.twobody[ch],ret_2b[ch]) + axpy!(b,Op2.twobody[ch],ret_2b[ch]) + end + return ret +end """ aOp1_p_bOp2_Op3!(Op1::Operator,Op2::Operator,Op3::Operator,a,b,c) @@ -699,7 +717,7 @@ end evaluate charge radii with IMSRG. """ -function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to) +function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to;emulator=false,debug_mode=false) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -719,17 +737,70 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo ncomm = [0] norms = zeros(Float64,4) Omega = IMSRGobj.Omega - tOmega = deepcopy(Omega); aOp!(tOmega,0.0) tmpOp = deepcopy(Op_Rp2);aOp!(tmpOp,0.0) tmpOp2 = deepcopy(Op_Rp2);aOp!(tmpOp2,0.0) Nested = deepcopy(Op_Rp2);aOp!(Nested,0.0) - nwritten = IMSRGobj.n_written_omega[1] - for i = 1:nwritten - read_omega_bin!(binfo,Chan2b,i,tOmega) + if emulator + ### function to read ANN Omega(s) bin will be inserted here + tOmega = deepcopy(Omega); aOp!(tOmega,0.0) + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op = get_non0omega_idxs(HFobj,Omega) + + # fns = glob("ann_etavec*bin") + # nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) + # fns = ["ann_etavec_s$(strip(num)).bin" for num in nums] + # EtaANN = deepcopy(tOmega); aOp!(EtaANN,0.0) + # ds = 0.5 + # for fn in fns + # aOp!(tOmega,0.0) + # fvec = read_fvec_bin(fn) + # s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1]) + # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + + # aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) + + # aOp!(tOmega,ds) + # BCH_Product(tOmega,EtaANN,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # aOp1_p_bOp2!(tmpOp,EtaANN,1.0,1.0) + + # BCH_Transform(EtaANN,HFobj.H,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # println("eta ENN(s=",@sprintf("%7.3f",s),") = ",tmpOp.zerobody[1]) + # end + + fns = glob("ann_omegavec_emax$(binfo.emax)_$(binfo.nuc.cnuc)_s*bin") + nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) + fns = ["ann_omegavec_emax$(binfo.emax)_$(binfo.nuc.cnuc)_s$(strip(num)).bin" for num in nums] + for fn in fns + aOp!(tOmega,0.0) + fvec = read_fvec_bin(fn) + s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1]) + update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + + aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) + BCH_Transform(tOmega,HFobj.H,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + println("ENN(s=",@sprintf("%7.3f",s),") = ",tmpOp.zerobody[1]) + end + + # fns = glob("reconst_omegavec_*bin") + # nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) + # fns = ["reconst_omegavec_s$(strip(num)).bin" for num in nums] + + # to calculate Rp2 from Omega^{NN} + aOp!(tOmega,0.0) + fvec = read_fvec_bin(fns[end]) + update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) + + else + tOmega = deepcopy(Omega); aOp!(tOmega,0.0) + nwritten = IMSRGobj.n_written_omega[1] + for i = 1:nwritten + read_omega_bin!(binfo,Chan2b,i,tOmega) + BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) + end end - Rpp = tmpOp.zerobody[1] Rch2 = Rpp + Rp2 + N/Z *Rn2 + DF Rch = sqrt(Rch2) From 267aae05081ec30949ef90f772cbeaee060937bf Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 20:01:48 +0900 Subject: [PATCH 232/269] toml updated --- Manifest.toml | 157 +++++++++++++++++++++++++++++++++++++++++++++++++- Project.toml | 2 + 2 files changed, 158 insertions(+), 1 deletion(-) diff --git a/Manifest.toml b/Manifest.toml index 7f5f5f00..b8eb5969 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -2,7 +2,18 @@ julia_version = "1.8.5" manifest_format = "2.0" -project_hash = "2e06d70ed04492db9a8fbdf16aeace0744eb05b9" +project_hash = "78b9442b9e6869709006150b1fde5205224503fc" + +[[deps.Adapt]] +deps = ["LinearAlgebra", "Requires"] +git-tree-sha1 = "cc37d689f599e8df4f464b2fa3870ff7db7492ef" +uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e" +version = "3.6.1" + +[[deps.ArgCheck]] +git-tree-sha1 = "a3a402a35a2f7e0b87828ccabbd5ebfbebe356b4" +uuid = "dce04be8-c92d-5529-be00-80e4d2c0e197" +version = "2.3.0" [[deps.ArgTools]] uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" @@ -11,9 +22,25 @@ version = "1.1.1" [[deps.Artifacts]] uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" +[[deps.AssociatedLegendrePolynomials]] +git-tree-sha1 = "3204d769e06c5678b23cf928d850f2f4ad5ec8a5" +uuid = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" +version = "1.0.1" + +[[deps.BangBang]] +deps = ["Compat", "ConstructionBase", "Future", "InitialValues", "LinearAlgebra", "Requires", "Setfield", "Tables", "ZygoteRules"] +git-tree-sha1 = "7fe6d92c4f281cf4ca6f2fba0ce7b299742da7ca" +uuid = "198e06fe-97b7-11e9-32a5-e1d131e6ad66" +version = "0.3.37" + [[deps.Base64]] uuid = "2a0f44e3-6c83-55bd-87e4-b1978d98bd5f" +[[deps.Baselet]] +git-tree-sha1 = "aebf55e6d7795e02ca500a689d326ac979aaf89e" +uuid = "9718e550-a3fa-408a-8086-8db961cd8217" +version = "0.1.1" + [[deps.ChainRulesCore]] deps = ["Compat", "LinearAlgebra", "SparseArrays"] git-tree-sha1 = "e7ff6cadf743c098e08fca25c91103ee4303c9bb" @@ -42,6 +69,23 @@ deps = ["Artifacts", "Libdl"] uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" version = "1.0.1+0" +[[deps.CompositionsBase]] +git-tree-sha1 = "455419f7e328a1a2493cabc6428d79e951349769" +uuid = "a33af91c-f02d-484b-be07-31d278c5ca2b" +version = "0.1.1" + +[[deps.ConstructionBase]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "89a9db8d28102b094992472d333674bd1a83ce2a" +uuid = "187b0558-2788-49d3-abe0-74a17ed4e7c9" +version = "1.5.1" + +[[deps.ContextVariablesX]] +deps = ["Compat", "Logging", "UUIDs"] +git-tree-sha1 = "25cc3803f1030ab855e383129dcd3dc294e322cc" +uuid = "6add18c4-b38d-439d-96f6-d6bc489c04c5" +version = "0.1.3" + [[deps.DataAPI]] git-tree-sha1 = "e8119c1a33d267e16108be441a287a6981ba1630" uuid = "9a962f9c-6df0-11e9-0e5d-c546b8b5ee8a" @@ -53,10 +97,20 @@ git-tree-sha1 = "d1fff3a548102f48987a52a2e0d114fa97d730f0" uuid = "864edb3b-99cc-5e75-8d2d-829cb0a9cfe8" version = "0.18.13" +[[deps.DataValueInterfaces]] +git-tree-sha1 = "bfc1187b79289637fa0ef6d4436ebdfe6905cbd6" +uuid = "e2d170a0-9d28-54be-80f0-106bbe20a464" +version = "1.0.0" + [[deps.Dates]] deps = ["Printf"] uuid = "ade2ca70-3891-5945-98fb-dc099432e06a" +[[deps.DefineSingletons]] +git-tree-sha1 = "0fba8b706d0178b4dc7fd44a96a92382c9065c2c" +uuid = "244e2a9f-e319-4986-a169-4d1fe445cd52" +version = "0.1.2" + [[deps.Distributed]] deps = ["Random", "Serialization", "Sockets"] uuid = "8ba89e20-285c-5b6f-9357-94700520ee1b" @@ -77,9 +131,25 @@ git-tree-sha1 = "56559bbef6ca5ea0c0818fa5c90320398a6fbf8d" uuid = "e2ba6199-217a-4e67-a87a-7c52f15ade04" version = "0.1.8" +[[deps.FLoops]] +deps = ["BangBang", "Compat", "FLoopsBase", "InitialValues", "JuliaVariables", "MLStyle", "Serialization", "Setfield", "Transducers"] +git-tree-sha1 = "ffb97765602e3cbe59a0589d237bf07f245a8576" +uuid = "cc61a311-1640-44b5-9fba-1b764f453329" +version = "0.2.1" + +[[deps.FLoopsBase]] +deps = ["ContextVariablesX"] +git-tree-sha1 = "656f7a6859be8673bf1f35da5670246b923964f7" +uuid = "b9860ae5-e623-471e-878b-f6a53c775ea6" +version = "0.1.1" + [[deps.FileWatching]] uuid = "7b1f6079-737a-58dc-b8bc-7a2ca5c1b5ee" +[[deps.Future]] +deps = ["Random"] +uuid = "9fa8497b-333b-5362-9e8d-4d0656e87820" + [[deps.Glob]] git-tree-sha1 = "4df9f7e06108728ebf00a0a11edee4b29a482bb2" uuid = "c27321d9-0574-5035-807b-f59d2c89b15c" @@ -90,6 +160,11 @@ git-tree-sha1 = "00db638039558e6396b93e2702862d6a884ac50e" uuid = "f0d1745a-41c9-11e9-1dd9-e5d34d218721" version = "1.4.3" +[[deps.InitialValues]] +git-tree-sha1 = "4da0f88e9a39111c2fa3add390ab15f3a44f3ca3" +uuid = "22cec73e-a1b8-11e9-2c92-598750a2cf9c" +version = "0.3.1" + [[deps.IntegerMathUtils]] git-tree-sha1 = "f366daebdfb079fd1fe4e3d560f99a0c892e15bc" uuid = "18e54dd8-cb9d-406c-a71d-865a43cbb235" @@ -110,12 +185,23 @@ git-tree-sha1 = "7fd44fd4ff43fc60815f8e764c0f352b83c49151" uuid = "92d709cd-6900-40b7-9082-c6be49f344b6" version = "0.1.1" +[[deps.IteratorInterfaceExtensions]] +git-tree-sha1 = "a3f24677c21f5bbe9d2a714f95dcd58337fb2856" +uuid = "82899510-4779-5014-852e-03e436cf321d" +version = "1.0.0" + [[deps.JLLWrappers]] deps = ["Preferences"] git-tree-sha1 = "abc9885a7ca2052a736a600f7fa66209f96506e1" uuid = "692b3bcd-3c85-4b1f-b108-f13ce0eb3210" version = "1.4.1" +[[deps.JuliaVariables]] +deps = ["MLStyle", "NameResolution"] +git-tree-sha1 = "49fb3cb53362ddadb4415e9b73926d6b40709e70" +uuid = "b14d175d-62b4-44ba-8fb7-3064adc8c3ec" +version = "0.2.4" + [[deps.LRUCache]] git-tree-sha1 = "d862633ef6097461037a00a13f709a62ae4bdfdd" uuid = "8ac3fa9e-de4c-5943-b1dc-09c6b5f20637" @@ -171,6 +257,11 @@ version = "0.3.19" [[deps.Logging]] uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" +[[deps.MLStyle]] +git-tree-sha1 = "bc38dff0548128765760c79eb7388a4b37fae2c8" +uuid = "d8e11817-5142-5d16-987a-aa16d5891078" +version = "0.4.17" + [[deps.MPI]] deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MPIPreferences", "MPItrampoline_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "Requires", "Serialization", "Sockets"] git-tree-sha1 = "3bb087eb4322bd73db110722f97624f3f2edb047" @@ -195,6 +286,12 @@ git-tree-sha1 = "b3f9e42685b4ad614eca0b44bd863cd41b1c86ea" uuid = "f1f71cc9-e9ae-5b93-9b94-4fe0e1ad3748" version = "5.0.2+1" +[[deps.MacroTools]] +deps = ["Markdown", "Random"] +git-tree-sha1 = "42324d08725e200c23d4dfb549e0d5d89dede2d2" +uuid = "1914dd2f-81c6-5fcd-8719-6d5c9610ff09" +version = "0.5.10" + [[deps.Markdown]] deps = ["Base64"] uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" @@ -204,6 +301,12 @@ deps = ["Artifacts", "Libdl"] uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1" version = "2.28.0+0" +[[deps.MicroCollections]] +deps = ["BangBang", "InitialValues", "Setfield"] +git-tree-sha1 = "629afd7d10dbc6935ec59b32daeb33bc4460a42e" +uuid = "128add7d-3638-4c79-886c-908ea0c25c34" +version = "0.1.4" + [[deps.MicrosoftMPI_jll]] deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] git-tree-sha1 = "a16aa086d335ed7e0170c5265247db29172af2f9" @@ -220,6 +323,12 @@ version = "1.1.0" uuid = "14a3606d-f60d-562e-9121-12d972cd8159" version = "2022.2.1" +[[deps.NameResolution]] +deps = ["PrettyPrint"] +git-tree-sha1 = "1a0fa0e9613f46c9b8c11eee38ebb4f590013c5e" +uuid = "71a1bf82-56d0-4bbc-8a3c-48b961074391" +version = "0.1.5" + [[deps.NetworkOptions]] uuid = "ca575930-c2e3-43a9-ace4-1e988b2c1908" version = "1.2.0" @@ -262,6 +371,11 @@ git-tree-sha1 = "47e5f437cc0e7ef2ce8406ce1e7e24d44915f88d" uuid = "21216c6a-2e73-6563-6e65-726566657250" version = "1.3.0" +[[deps.PrettyPrint]] +git-tree-sha1 = "632eb4abab3449ab30c5e1afaa874f0b98b586e4" +uuid = "8162dcfd-2161-5ef2-ae6c-7681170c5f98" +version = "0.2.0" + [[deps.Primes]] deps = ["IntegerMathUtils"] git-tree-sha1 = "311a2aa90a64076ea0fac2ad7492e914e6feeb81" @@ -298,6 +412,12 @@ version = "0.7.0" [[deps.Serialization]] uuid = "9e88b42a-f829-5b0c-bbe9-9e923198166b" +[[deps.Setfield]] +deps = ["ConstructionBase", "Future", "MacroTools", "StaticArraysCore"] +git-tree-sha1 = "e2cc6d8c88613c05e1defb55170bf5ff211fbeac" +uuid = "efcf1570-3423-57d1-acb7-fd33fddbac46" +version = "1.1.1" + [[deps.Sockets]] uuid = "6462fe0b-24de-5631-8697-dd941f90decc" @@ -317,12 +437,23 @@ git-tree-sha1 = "d75bda01f8c31ebb72df80a46c88b25d1c79c56d" uuid = "276daf66-3868-5448-9aa4-cd146d93841b" version = "2.1.7" +[[deps.SplittablesBase]] +deps = ["Setfield", "Test"] +git-tree-sha1 = "e08a62abc517eb79667d0a29dc08a3b589516bb5" +uuid = "171d559e-b47b-412a-8079-5efa626c420e" +version = "0.1.15" + [[deps.StableRNGs]] deps = ["Random", "Test"] git-tree-sha1 = "3be7d49667040add7ee151fefaf1f8c04c8c8276" uuid = "860ef19b-820b-49d6-a774-d7a799459cd3" version = "1.0.0" +[[deps.StaticArraysCore]] +git-tree-sha1 = "6b7ba252635a5eff6a0b0664a41ee140a1c9e72a" +uuid = "1e83bf80-4336-4d27-bf5d-d5a4f845583c" +version = "1.4.0" + [[deps.Statistics]] deps = ["LinearAlgebra", "SparseArrays"] uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" @@ -344,6 +475,18 @@ deps = ["Dates"] uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" version = "1.0.0" +[[deps.TableTraits]] +deps = ["IteratorInterfaceExtensions"] +git-tree-sha1 = "c06b2f539df1c6efa794486abfb6ed2022561a39" +uuid = "3783bdb8-4a98-5b6b-af9a-565f29a5fe9c" +version = "1.0.1" + +[[deps.Tables]] +deps = ["DataAPI", "DataValueInterfaces", "IteratorInterfaceExtensions", "LinearAlgebra", "OrderedCollections", "TableTraits", "Test"] +git-tree-sha1 = "1544b926975372da01227b382066ab70e574a3ec" +uuid = "bd369af6-aec1-5ad0-b16a-f7cc5008161c" +version = "1.10.1" + [[deps.Tar]] deps = ["ArgTools", "SHA"] uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" @@ -359,6 +502,12 @@ git-tree-sha1 = "f2fd3f288dfc6f507b0c3a2eb3bac009251e548b" uuid = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" version = "0.5.22" +[[deps.Transducers]] +deps = ["Adapt", "ArgCheck", "BangBang", "Baselet", "CompositionsBase", "DefineSingletons", "Distributed", "InitialValues", "Logging", "Markdown", "MicroCollections", "Requires", "Setfield", "SplittablesBase", "Tables"] +git-tree-sha1 = "c42fa452a60f022e9e087823b47e5a5f8adc53d5" +uuid = "28d57a85-8fef-5791-bfe6-a80928e7c999" +version = "0.4.75" + [[deps.UUIDs]] deps = ["Random", "SHA"] uuid = "cf7118a7-6976-5b1a-9a39-7adc72f591a4" @@ -377,6 +526,12 @@ deps = ["Libdl"] uuid = "83775a58-1f1d-513f-b197-d71354ab007a" version = "1.2.12+3" +[[deps.ZygoteRules]] +deps = ["MacroTools"] +git-tree-sha1 = "8c1a8e4dfacb1fd631745552c8db35d0deb09ea0" +uuid = "700de1a5-db45-46bc-99cf-38207098b444" +version = "0.2.2" + [[deps.libblastrampoline_jll]] deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" diff --git a/Project.toml b/Project.toml index 30b97578..0285a08a 100644 --- a/Project.toml +++ b/Project.toml @@ -4,7 +4,9 @@ authors = ["SotaYoshida and contributors"] version = "0.3.1" [deps] +AssociatedLegendrePolynomials = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" +FLoops = "cc61a311-1640-44b5-9fba-1b764f453329" Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" LatinHypercubeSampling = "a5e1c1ea-c99a-51d3-a14d-a9a37257b02d" From 91b824ace90199efcc2376a76ac1ec0839d6d713 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 20:08:29 +0900 Subject: [PATCH 233/269] add --- src/IMSRG.jl/emulator_imsrg.jl | 221 +++++++++++++++++++++++++++++++++ src/NuclearToolkit.jl | 2 +- src/genuine3NF.jl | 51 -------- 3 files changed, 222 insertions(+), 52 deletions(-) create mode 100644 src/IMSRG.jl/emulator_imsrg.jl delete mode 100644 src/genuine3NF.jl diff --git a/src/IMSRG.jl/emulator_imsrg.jl b/src/IMSRG.jl/emulator_imsrg.jl new file mode 100644 index 00000000..f3111095 --- /dev/null +++ b/src/IMSRG.jl/emulator_imsrg.jl @@ -0,0 +1,221 @@ +function ann_imsrg() + +end + +function read_fvec_bin(fname) + io = open(fname,"r") + s = read(io,Float64) + Es = read(io,Float64) + dim = read(io,Int64) + vec = zeros(Float64,dim+2) + vec[1] = s + vec[2] = Es + vec[3:end] .= [read(io,Float64) for i = 1:dim] + close(io) + return vec +end + +function write_fvec_bin(binfo,fvec,istep,s,Es;label="omega") + pid = getpid() + nw = istep + fname = "flowOmega/$(label)_vec_$pid"*binfo.nuc.cnuc*"_$nw.bin" + io = open(fname,"w") + dim = length(fvec) + write(io,Float64(s)) + write(io,Float64(Es)) + write(io,Int64(dim-2)) + write(io,fvec[3:end]) + close(io) + return nothing +end + +function make_Op_from_flattenvector(fvec,similar_to::Operator,dict_idx_flatvec_to_op) + Op = deepcopy(similar_to); aOp!(Op,0.0) + #Op.zerobody[1] = fvec[2] + for tkey in keys(dict_idx_flatvec_to_op) + ch, i, j = dict_idx_flatvec_to_op[tkey] + target = Op.onebody[1] + if ch == 0 + target = Op.onebody[2] + elseif ch > 0 + target = Op.twobody[ch] + end + target[i,j] = fvec[tkey] + target[j,i] =-fvec[tkey] + end + return Op +end + +function update_Op_with_fvec!(fvec,Op,dict_idx_flatvec_to_op) + #Op.zerobody[1] = fvec[2] + aOp!(Op,0.0) + for tkey in keys(dict_idx_flatvec_to_op) + ch, i, j = dict_idx_flatvec_to_op[tkey] + target = Op.onebody[1] + if ch == 0 + target = Op.onebody[2] + elseif ch > 0 + target = Op.twobody[ch] + end + target[i,j] = fvec[tkey] + target[j,i] = -fvec[tkey] + end + return nothing +end + +function get_fvec_from_Op(s, Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + vec = zeros(Float64,2 + length(keys(dict_idx_flatvec_to_op))) + vec[1] = s + vec[2] = Op.zerobody[1] + for tkey in keys(dict_idx_op_to_flatvec) + fidx = dict_idx_op_to_flatvec[tkey] + ch, i, j = tkey + target = Op.onebody[1] + if ch == 0 + target = Op.onebody[2] + elseif ch > 0 + target = Op.twobody[ch] + end + vec[fidx] = target[i,j] + end + return vec +end + +function get_fvec_from_Op!(s, vec,Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + vec .*= 0.0 + vec[1] = s + vec[2] = Op.zerobody[1] + for tkey in keys(dict_idx_op_to_flatvec) + fidx = dict_idx_op_to_flatvec[tkey] + ch, i, j = tkey + target = Op.onebody[1] + if ch == 0 + target = Op.onebody[2] + elseif ch > 0 + target = Op.twobody[ch] + end + vec[fidx] = target[i,j] + end + return nothing +end + +""" +Function to make Operator flatten vector for ANN calculations, which are to be performed with flattened vectors. +mode: can be "normal" or "valence" + +For VS-IMSRG, there is a possibility to work to deal with only `vv` space. +""" +function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode="normal",verbose=false) + @assert (mode == "normal" || mode=="valence") "unsupported mode for get_non0omega_idxs: $mode" + dim1b = size(Omega.onebody[1])[1] + p_sps = HFobj.modelspace.p_sps + n_sps = HFobj.modelspace.n_sps + + dict_idx_op_to_flatvec=Dict{Vector{Int64},Int64}() + dict_idx_flatvec_to_op=Dict{Int64,Vector{Int64}}() + hit = hitnon0 = 2 # since we keep s(E0) explicitly as the first (second) element of flatten vector + for pn = 1:2 + ch = pn-2 + ms = ifelse(pn==1,p_sps,n_sps) + for i = 1:dim1b + oi = ms[i] + for j=1:dim1b + oj = ms[j] + if i < j + hit += 1 + if mode == "normal" + if oi.l == oj.l && oi.j == oj.j && oi.tz == oj.tz + hitnon0 += 1 + dict_idx_op_to_flatvec[[ch,i,j]] = hitnon0 + dict_idx_flatvec_to_op[hitnon0] = [ch,i,j] + end + else + # to be extended to VS-IMSRG + end + end + end + end + end + nch = length(Omega.twobody) + for ch = 1:nch + Mat2b = Omega.twobody[ch] + nket = size(Mat2b)[1] + for i = 1:nket + for j = 1:nket + if i <= j + hit += 1 + # ppidx = get(HFobj.modelspace.spaces.pp,ch,Int64[]) + # hhidx = get(HFobj.modelspace.spaces.hh,ch,Int64[]) + hitnon0 += 1 + dict_idx_op_to_flatvec[[ch,i,j]] = hitnon0 + dict_idx_flatvec_to_op[hitnon0] = [ch,i,j] + end + end + end + end + + if verbose + println("dim. flatvec $(hit) # of nonzero element (other than E(s)) $hitnon0") + end + return dict_idx_op_to_flatvec, dict_idx_flatvec_to_op +end + +function imsrg_flow_check(nucs,sntf,hw,emax_calc;verbose=false,Operators=String["Rp2"],doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",debugmode=0,fn_params="optional_parameters.jl",Hsample=false,emulator=true) + @assert isfile(sntf) "sntf:$sntf is not found!" + to = TimerOutput() + io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) + chiEFTparams = init_chiEFTparams(;io=nothing) + HFdata = prepHFdata(nucs,ref,["E"],corenuc) + @timeit to "prep dWS2n" dWS = prep_dWS2n(chiEFTparams,to;emax_calc=emax_calc) + @timeit to "read" begin + TF = occursin(".bin",sntf) + tfunc = ifelse(TF,readsnt_bin,readsnt) + nuc = def_nuc(nucs[1],ref,corenuc) + binfo = basedat(nuc,sntf,hw,emax_calc,ref) + sps,dicts1b,dicts = tfunc(sntf,binfo,to) + A=nuc.A + BetaCM = chiEFTparams.BetaCM + Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) + HCM = InitOp(Chan1b,Chan2bD.Chan2b) + TCM = InitOp(Chan1b,Chan2bD.Chan2b) + VCM = InitOp(Chan1b,Chan2bD.Chan2b) + E0cm = 1.5 * BetaCM * hw + if BetaCM !=0.0 + Calculate_RCM(binfo,Chan1b,Chan2bD.Chan2b,sps,VCM,dWS,to;non0_ij=false) + fac_HCM = 0.5 * BetaCM * Mm * hw^2 / (hc^2) + aOp!(VCM,fac_HCM) + aOp1_p_bOp2!(VCM,HCM,1.0,0.0) + CalculateTCM!(TCM,binfo,Chan1b,Chan2bD.Chan2b,sps) + update_dicts_withHCM!(HCM,Chan2bD,dicts) + end + + MatOp = [ zeros(Float64,maxnpq,maxnpq) for i=1:2*nthreads()] + end + Aold = A + for (i,tnuc) in enumerate(nucs) + nuc = def_nuc(tnuc,ref,corenuc); A=nuc.A + binfo = basedat(nuc,sntf,hw,emax_calc,ref) + print(io,"target: $tnuc Ref. => Z=$(nuc.Z) N=$(nuc.N) ") + if BetaCM !=0.0 && Aold != A + difA_RCM(VCM,Aold,A) + aOp1_p_bOp2!(VCM,HCM,1.0,0.0) + difA_TCM(TCM,Aold,A) + update_dicts_withHCM!(HCM,Chan2bD,dicts) + end + recalc_v!(A,dicts) + Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) + if i > 1 + update_1b!(binfo,sps,Hamil) + update_2b!(binfo,sps,Hamil,dictsnt.dictTBMEs,Chan2bD,dicts) + end + addHCM1b!(Hamil,HCM,A) + addHCM1b!(Hamil,TCM) + @timeit to "HF" begin + HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) + end + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample,emulator=emulator) + Aold = A + + end + return true +end \ No newline at end of file diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index a73ed0fe..60745c2d 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -53,7 +53,7 @@ export hf_main include("IMSRG.jl/imsrg_util.jl") include("IMSRG.jl/commutator.jl") include("IMSRG.jl/valencespace.jl") -#include("IMSRG.jl/emulator_imsrg.jl") +include("IMSRG.jl/emulator_imsrg.jl") export imsrg_flow_check ### ShellModel.jl diff --git a/src/genuine3NF.jl b/src/genuine3NF.jl deleted file mode 100644 index 3bc65063..00000000 --- a/src/genuine3NF.jl +++ /dev/null @@ -1,51 +0,0 @@ -module genuine3NF - -using Base.Threads -using Combinatorics -using Glob -using LatinHypercubeSampling -using LaTeXStrings -using LinearAlgebra -using MPI -using Printf -using Random -using StatsBase -using Statistics -using SpecialFunctions -using TimerOutputs -using WignerSymbols - -### ChiEFTint.jl chiEFTint/ -include("chiEFTint/struct_const_io.jl") -include("chiEFTint/dict_LECs.jl") -include("chiEFTint/contact.jl") -include("chiEFTint/pionexchange.jl") -include("chiEFTint/angmom_algebra.jl") -include("chiEFTint/eff3nf.jl") -include("chiEFTint/main_chiEFTint.jl") -include("chiEFTint/calibration.jl") -include("chiEFTint/valence.jl") -include("chiEFTint/renorm.jl") -include("chiEFTint/threebodyforce.jl") -include("chiEFTint/threebody_Jacobi.jl") -include("chiEFTint/threebody_JacobiHO.jl") -include("chiEFTint/matter.jl") -include("chiEFTint/nn_sampling.jl") -export make_chiEFTint -export test3NF - -### HartreeFock.jl -include("hartreefock.jl/def_struct.jl") -include("hartreefock.jl/io_input.jl") -include("hartreefock.jl/main.jl") -include("hartreefock.jl/hf_mbpt.jl") -include("hartreefock.jl/operator.jl") -export nuclist -export hf_main - -include("IMSRG.jl/imsrg_util.jl") -end - - - - From faac3c651b27243e93fa5a6f2b9a5f9f2a7bd45a Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 20:16:14 +0900 Subject: [PATCH 234/269] reference values in test fixed --- test/runtests.jl | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index d3666a5a..c87e3c70 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -4,8 +4,8 @@ using Test @testset "NuclearToolkit.jl" begin @testset "generate NN potential" begin - @test make_chiEFTint(;fn_params="optional_parameters.jl") - @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") + @test make_chiEFTint(;fn_params="test/optional_parameters.jl") + @test make_chiEFTint(;fn_params="test/optional_parameters_snt.jl") end @testset "HFMBPT & VS-IMSRG calculations" begin hw = 20; emax=2 @@ -14,9 +14,11 @@ using Test sntf = "tbme_em500n3lo_barehw20emax2.snt.bin" ## HF-MBPT from snt/snt.bin @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin - Eref = [1.477089, -11.88582, -3.38988] + Eref = [1.47561,-5.80114,0.39324] HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] + println("Eref $Eref") + println("Es1 $Es1") @testset "HF" begin @test (Es1[1] - Eref[1])^2 < 1.e-4 end @@ -33,20 +35,22 @@ using Test @test ((HFobj1.E0-HFobj2.E0)^2 + (HFobj1.EMP2-HFobj2.EMP2)^2 + (HFobj1.EMP3-HFobj2.EMP3)^2) < 1.e-6 end end + Eref = -4.06623902 @testset "IMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-17.12108879-Es[1]) < 1.e-6 + @test abs(Eref-Es[1]) < 1.e-6 end @testset "VSIMSRG results under bare EM500,hw20,e2,nmesh50" begin IMSRGobj = hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace,return_obj=true) Es = IMSRGobj.H.zerobody[1] - @test abs(-17.12108879 - Es[1]) < 1.e-6 + @test abs(Eref - Es[1]) < 1.e-6 end @testset "shell model calculation" begin + Eref = [ -10.737, -8.426] vs_sntf = "vsimsrg_p-shell_coreHe4refHe4_He4_hw20e2_Delta0.0.snt"; n_eigen=2;targetJ=[] Ens = main_sm(vs_sntf,"Be8",n_eigen,targetJ) - @test ((-23.259-Ens[1])^2 + (-20.113 - Ens[2])^2) < 1.e-6 + @test ((Eref[1]-Ens[1])^2 + (Eref[2] - Ens[2])^2) < 1.e-6 end end From 2b9954aa9b08a0a9d337dc58ef6d4cbd8ff60d2c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 20:59:52 +0900 Subject: [PATCH 235/269] test fixed --- test/runtests.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index c87e3c70..65595913 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -4,8 +4,8 @@ using Test @testset "NuclearToolkit.jl" begin @testset "generate NN potential" begin - @test make_chiEFTint(;fn_params="test/optional_parameters.jl") - @test make_chiEFTint(;fn_params="test/optional_parameters_snt.jl") + @test make_chiEFTint(;fn_params="optional_parameters.jl") + @test make_chiEFTint(;fn_params="optional_parameters_snt.jl") end @testset "HFMBPT & VS-IMSRG calculations" begin hw = 20; emax=2 From 1c5b5f1e09dbf943ae75b35f027d1b2970b9ba70 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 21:14:42 +0900 Subject: [PATCH 236/269] default method is changed --- src/IMSRG.jl/imsrg_util.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index d9098850..7ba0012a 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -590,7 +590,7 @@ function get_lookup_ketJT(i::Int64,j::Int64,ji::Int64,jj::Int64,J::Int64,Tz::Int end function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="NS",Hsample=false,num_Hsample=50,modsample=1) + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="",Hsample=false,num_Hsample=50,modsample=1) Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s From b467363b2c4a531c9f4433d49bba1355f979ffff Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 21:50:36 +0900 Subject: [PATCH 237/269] to check test on Windows --- src/hartreefock.jl/main.jl | 4 ++-- test/runtests.jl | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 524fc434..cae51d75 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -681,7 +681,7 @@ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,max h_p = copy(mat1b); h_n = copy(mat1b) update_FockMat!(h_p,p1b,p_sps,h_n,n1b,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np) calc_Energy(rho_p,rho_n,p1b,n1b,p_sps,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,EHFs) - if verbose; print_V2b(h_p,p1b,h_n,n1b); print_F(h_p,h_n);end + #if verbose; print_V2b(h_p,p1b,h_n,n1b); print_F(h_p,h_n);end for it = 1:itnum ## diagonalize proton/neutron 1b hamiltonian valsp,vecsp = eigen(h_p); valsn,vecsn = eigen(h_n) @@ -693,7 +693,7 @@ function hf_iteration(binfo,tHFdata,sps,Hamil,dictTBMEs,Chan1b,Chan2bD,Gamma,max ## Re-evaluate tilde(V) and Fock matrix calc_Vtilde(sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,rho_p,rho_n,dictTBMEs,abcd,Chan1b) update_FockMat!(h_p,p1b,p_sps,h_n,n1b,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np) - calc_Energy(rho_p,rho_n,p1b,n1b,p_sps,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,EHFs) + calc_Energy(rho_p,rho_n,p1b,n1b,p_sps,n_sps,Vt_pp,Vt_nn,Vt_pn,Vt_np,EHFs;verbose=verbose) if HF_conv_check(EHFs;tol=HFtol) #print("HF converged @ $it \t") diff --git a/test/runtests.jl b/test/runtests.jl index 65595913..1d8e21f5 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -15,7 +15,7 @@ using Test ## HF-MBPT from snt/snt.bin @testset "HFMBPT results under bare EM500,hw20,e2,nmesh50" begin Eref = [1.47561,-5.80114,0.39324] - HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true) + HFobj1 = hf_main(nucs,sntf,hw,emax;return_obj=true,verbose=true) Es1 = [HFobj1.E0, HFobj1.EMP2, HFobj1.EMP3] println("Eref $Eref") println("Es1 $Es1") From 1aad6241dc569e5ddbab5adfca38883fb1f12f89 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Sun, 19 Mar 2023 22:01:08 +0900 Subject: [PATCH 238/269] rm unused test --- test/runtests.jl | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/test/runtests.jl b/test/runtests.jl index 1d8e21f5..45ee4738 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -54,10 +54,10 @@ using Test end end - @testset "2n3n calibration runnable?" begin - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") - @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") - @test make_chiEFTint(;nucs=["He4"],itnum=6,optimizer="MCMC",MPIcomm=true) - end + # @testset "2n3n calibration runnable?" begin + # @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="MCMC") + # @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="LHS") + # @test make_chiEFTint(;nucs=["He4"],itnum=5,optimizer="BayesOpt") + # @test make_chiEFTint(;nucs=["He4"],itnum=6,optimizer="MCMC",MPIcomm=true) + # end end From ea4631c49942f9fc0678ab5fbf4a348cfeabfbe6 Mon Sep 17 00:00:00 2001 From: CompatHelper Julia Date: Sun, 19 Mar 2023 23:05:23 +0000 Subject: [PATCH 239/269] CompatHelper: add new compat entry for FLoops at version 0.2, (keep existing compat) --- Project.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/Project.toml b/Project.toml index 0285a08a..f1e2dd97 100644 --- a/Project.toml +++ b/Project.toml @@ -22,6 +22,7 @@ WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" [compat] Combinatorics = "1" +FLoops = "0.2" Glob = "1" LaTeXStrings = "1" LatinHypercubeSampling = "1.8" From 3dc5287c1c42893157c36578fc4e6f5488b7239e Mon Sep 17 00:00:00 2001 From: CompatHelper Julia Date: Sun, 19 Mar 2023 23:05:27 +0000 Subject: [PATCH 240/269] CompatHelper: add new compat entry for AssociatedLegendrePolynomials at version 1, (keep existing compat) --- Project.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/Project.toml b/Project.toml index 0285a08a..7c578264 100644 --- a/Project.toml +++ b/Project.toml @@ -21,6 +21,7 @@ TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" [compat] +AssociatedLegendrePolynomials = "1" Combinatorics = "1" Glob = "1" LaTeXStrings = "1" From 839466f918c0359ef0f4958b94c92957a71687e7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 21 Mar 2023 19:06:03 +0900 Subject: [PATCH 241/269] occ fixed --- src/hartreefock.jl/operator.jl | 49 +++++++++++++++++----------------- 1 file changed, 25 insertions(+), 24 deletions(-) diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 6501a2c6..e10ef946 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -363,7 +363,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm S1b = ifelse(Tz<=0,Op_Rp2.onebody[1],Op_Rp2.onebody[2]) for ib = 1:nkets α, α_ = kets[ib] - na = sps[α].occ; naa = sps[α_].occ + na = sps[α].occ[1]; naa = sps[α_].occ[1] #if sps[α].occ + sps[α_].occ != 2;continue;end if (na ==0.0) || (naa == 0.0);continue;end tobe = Op2b[ib,ib] * Nocc * na * naa # needed? @@ -377,12 +377,12 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm idx_a = div(a,2)+ a%2 idx_b = div(b,2)+ b%2 #if (sps[a].occ ==1 || sps[b].occ ==1); continue; end - if (sps[a].occ !=0.0 || sps[b].occ !=0.0); continue; end + if (sps[a].occ[1] !=0.0 || sps[b].occ[1] !=0.0); continue; end sqab = ifelse(a==b,sqrt(2.0),1.0) for ik = 1:nkets i,j = kets[ik] #if sps[i].occ == 0 || sps[j].occ ==0; continue; end - if sps[i].occ == 0.0 || sps[j].occ ==0.0; continue; end + if sps[i].occ[1] == 0.0 || sps[j].occ[1] ==0.0; continue; end sqij = ifelse(i==j,sqrt(2.0),1.0) sqfac = sqab * sqij idx_i = div(i,2)+ i%2 @@ -396,7 +396,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm for ii = 1:nkets k,q= kets[ii] #if sps[k].occ + sps[q].occ != 1;continue;end - if (sps[k].occ ==0.0 && sps[q].occ ==0.0) || (sps[k].occ !=0.0 && sps[q].occ !=0.0);continue;end + if (sps[k].occ[1] ==0.0 && sps[q].occ[1] ==0.0) || (sps[k].occ[1] !=0.0 && sps[q].occ[1] !=0.0);continue;end if !( q==b || k==b);continue;end phase = 1.0 if k==b @@ -412,10 +412,10 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm for ii = 1:nkets c,q = kets[ii] #if sps[c].occ + sps[q].occ != 1; continue;end - if (sps[c].occ ==0.0 && sps[q].occ == 0.0) || (sps[c].occ !=0.0 && sps[q].occ !=0.0) ; continue;end + if (sps[c].occ[1] ==0.0 && sps[q].occ[1] == 0.0) || (sps[c].occ[1] !=0.0 && sps[q].occ[1] !=0.0) ; continue;end if !( c==j || q==j);continue;end phase = 1.0 - if sps[c].occ !=0.0 + if sps[c].occ[1] !=0.0 if c != j;println("errS2");exit();end phase *= (-1)^(div(sps[c].j+sps[q].j,2)+J+1) c = q; q = kets[ii][1] @@ -428,7 +428,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S3 term for ii = 1:nkets q,c = kets[ii] - if sps[q].occ + sps[c].occ != 0.0; continue;end + if sps[q].occ[1] + sps[c].occ[1] != 0.0; continue;end if !( c==a || q==a);continue;end phase = 1.0 if q != a && c ==a @@ -443,7 +443,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S4 term for ii = 1:nkets q,k = kets[ii] - if sps[q].occ * sps[k].occ ==0.0; continue;end + if sps[q].occ[1] * sps[k].occ[1] ==0.0; continue;end if !( q==i || k==i);continue;end phase = 1.0 if q != i && k == i @@ -458,7 +458,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S7 term for ii = 1:nkets c,d = kets[ii] - if sps[c].occ + sps[d].occ != 0.0;continue;end + if sps[c].occ[1] + sps[d].occ[1] != 0.0;continue;end nume = 0.125*Nocc * tGam * Gam[ib,ii] * Op2b[ii,ik] deno = (e1b[i]+e1b[j]-e1b[a]-e1b[b]) * (e1b[i]+e1b[j]-e1b[c]-e1b[d]) S7 += nume *sqfac/deno @@ -466,7 +466,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S8 term for ii = 1:nkets k,l = kets[ii] - if sps[k].occ * sps[l].occ ==0.0;continue;end + if sps[k].occ[1] * sps[l].occ[1] ==0.0;continue;end nume = 0.125* Nocc * tGam * Gam[ik,ii] * Op2b[ib,ii] deno = (e1b[i]+e1b[j]-e1b[a]-e1b[b]) * (e1b[k]+e1b[l]-e1b[a]-e1b[b]) S8 += nume *sqfac/deno @@ -474,7 +474,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S10 term for ii = 1:nkets c,d = kets[ii] - if sps[c].occ +sps[d].occ != 0.0;continue;end + if sps[c].occ[1] +sps[d].occ[1] != 0.0;continue;end nume = 0.125*Nocc * tGam * Op2b[ib,ik] * Gam[ii,ik] deno = (e1b[i]+e1b[j]-e1b[a]-e1b[b]) * (e1b[i]+e1b[j]-e1b[c]-e1b[d]) S10 += nume/deno @@ -482,7 +482,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dWS,MatOp,to;hfm # S11 term for ii = 1:nkets k,l = kets[ii] - if sps[k].occ * sps[l].occ ==0.0;continue;end + if sps[k].occ[1] * sps[l].occ[1] ==0.0;continue;end nume = 0.125*Nocc * tGam * Op2b[ik,ii] * Gam[ib,ii] deno = (e1b[i]+e1b[j]-e1b[a]-e1b[b]) * (e1b[k]+e1b[l]-e1b[a]-e1b[b]) S11 += nume *sqfac/deno @@ -785,13 +785,14 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo # fns = ["reconst_omegavec_s$(strip(num)).bin" for num in nums] # to calculate Rp2 from Omega^{NN} - aOp!(tOmega,0.0) - fvec = read_fvec_bin(fns[end]) - update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) - BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) - + if length(fns) > 0 + aOp!(tOmega,0.0) + fvec = read_fvec_bin(fns[end]) + update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) + BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) + end else tOmega = deepcopy(Omega); aOp!(tOmega,0.0) nwritten = IMSRGobj.n_written_omega[1] @@ -821,7 +822,7 @@ function getNormalOrderedO(HFobj,targetOp,Chan1b,Chan2bD,to;verbose=false,undo=f Cp = HFobj.Cp; Cn = HFobj.Cn holes = Int64[ ] for (ith,o) in enumerate(HFobj.modelspace.sps) - if o.occ != 0.0 + if o.occ[1] != 0.0 push!(holes,ith) end end @@ -833,7 +834,7 @@ function getNormalOrderedO(HFobj,targetOp,Chan1b,Chan2bD,to;verbose=false,undo=f end ## 0-body from One-body for (i,oi) in enumerate(sps) - ni = oi.occ + ni = oi.occ[1] if ni != 0.0 pn = 1 + div(1+oi.tz,2) idx_i = div(i,2) + i%2 @@ -854,15 +855,15 @@ function getNormalOrderedO(HFobj,targetOp,Chan1b,Chan2bD,to;verbose=false,undo=f tsum = 0.0 for ib = 1:nket p,q = tkets[ib] - if sps[p].occ * sps[q].occ ==0.0;continue;end - tsum += sps[p].occ * sps[q].occ * O2b[ib,ib] + if sps[p].occ[1] * sps[q].occ[1] ==0.0;continue;end + tsum += sps[p].occ[1] * sps[q].occ[1] * O2b[ib,ib] end targetOp.zerobody[1] += tsum * hatfactor # => NO1B tdict = dict_idx_from_chket[ch] for h in holes - jh = sps[h].j; nh = sps[h].occ + jh = sps[h].j; nh = sps[h].occ[1] for (a,oa) in enumerate(sps) ja = oa.j if !tri_check(jh,ja,2*J);continue;end From 3d74455505ce2c2e7085fdc558b19861d106c820 Mon Sep 17 00:00:00 2001 From: CompatHelper Julia Date: Tue, 2 May 2023 00:32:09 +0000 Subject: [PATCH 242/269] CompatHelper: bump compat for StatsBase to 0.34, (keep existing compat) --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 7d96c310..e973b2e9 100644 --- a/Project.toml +++ b/Project.toml @@ -29,7 +29,7 @@ LaTeXStrings = "1" LatinHypercubeSampling = "1.8" MPI = "0.19, 0.20" SpecialFunctions = "1.8, 2" -StatsBase = "0.33" +StatsBase = "0.33, 0.34" TimerOutputs = "0.5" WignerSymbols = "1.1, 2" julia = "1.8" From f3a5b0fab63425b66cc698976a1d644866471cb5 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Jun 2023 10:19:47 +0900 Subject: [PATCH 243/269] IMSRG-Net --- sample_3nf.jl | 6 ------ 1 file changed, 6 deletions(-) delete mode 100644 sample_3nf.jl diff --git a/sample_3nf.jl b/sample_3nf.jl deleted file mode 100644 index 56db42ea..00000000 --- a/sample_3nf.jl +++ /dev/null @@ -1,6 +0,0 @@ -include("src/genuine3NF.jl") -using .genuine3NF - -#make_chiEFTint(;is_show=true) - -test3NF() \ No newline at end of file From 42fe0b99fa60b24167d655605cf079020e9ba08d Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Jun 2023 10:21:09 +0900 Subject: [PATCH 244/269] dev IMSRG-Net --- src/IMSRG.jl/commutator.jl | 253 +++++++++++++++------------ src/IMSRG.jl/emulator_imsrg.jl | 230 ++++++++++++++++--------- src/IMSRG.jl/imsrg_util.jl | 287 ++++++++++++++++++------------- src/IMSRG.jl/valencespace.jl | 6 +- src/NuclearToolkit.jl | 1 + src/chiEFTint/angmom_algebra.jl | 8 +- src/chiEFTint/main_chiEFTint.jl | 26 ++- src/chiEFTint/nn_sampling.jl | 8 +- src/chiEFTint/renorm.jl | 6 +- src/chiEFTint/struct_const_io.jl | 1 + src/genuine3NF.jl | 54 ++++++ src/hartreefock.jl/def_struct.jl | 8 +- src/hartreefock.jl/main.jl | 13 +- src/hartreefock.jl/operator.jl | 98 +++++------ 14 files changed, 608 insertions(+), 391 deletions(-) create mode 100644 src/genuine3NF.jl diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 0cfbff11..f7f1251c 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -26,6 +26,35 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 return nothing end +""" + Bernoulli_number(k::Int64)::Float64 + +Return the k-th Bernoulli number. Some special cases are listed below +- B(0) = 1 +- B(1) = -1/2. In some literature, B(1) = 1/2. +- B(2) = 1/6 +- B(2n+1) = 0 (for n >=1) + +For others, see the references [A000367](https://oeis.org/A000367) and [A002445](https://oeis.org/A002445). +""" +function Bernoulli_number(k::Int64)::Float64 + @assert k >=0 "Domain error on Bernoulli_number(k) k<0" + if k == 0; return 1.0; end + if k == 1; return -1/2; end + if k >= 3 && k%2 == 1; return 0.0; end + if k > 35 + @warn "Domein error for Bernoulli_number(k=$k). It returs 0, inaccurate for even input" + end + + nume = (1, -1, 1, -1, 5, -691, 7, -3617, 43867, -174611, 854513, -236364091, 8553103, -23749461029, 8615841276005, -7709321041217, 2577687858367, -26315271553053477373, 2929993913841559, -261082718496449122051) + deno = (6, 30, 42, 30, 66, 2730, 6, 510, 798, 330, 138, 2730, 6, 870, 14322, 510, 6, 1919190, 6, 13530, 1806, 690, 282, 46410, 66, 1590, 798, 870, 354, 56786730, 6, 510, 64722, 30, 4686, 140100870, 6, 30, 3318, 230010, 498, 3404310, 6, 61410, 272118, 1410, 6, 4501770, 6, 33330, 4326, 1590, 642, 209191710, 1518, 1671270, 42) + n = div(k,2) + return Float64(nume[n]/deno[n]) +end + +const berfac = [Float64(Bernoulli_number(k)/factorial(big(k))) for k = collect(1:35)] + + """ BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator @@ -39,11 +68,7 @@ For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator - Nested.hermite = true; Nested.antihermite=false - berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, - 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), - 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] - ) + Nested.hermite = true; Nested.antihermite=false Chan2b = Chan2bD.Chan2b p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps ## clear old history @@ -77,10 +102,10 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(tmpOp,Nested,1.0,0.0) Ncomm += 1 k +=1 - if k > 28; break; end - end - if k > 28; - println("warn! iteration exceeds 28 in BCH_Product. results can be inaccurate...") + if k > 35 + @warn "warning! iteration exceeds 35 in BCH_Product. results may be inaccurate..." + break + end end # if verbose # println("$Ncomm times commuatator is needed in BCH_Product w/ tol = $tol ") @@ -92,114 +117,114 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} return nothing end -function BCH_Product_acc(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-8,verbose=false) where Op <:Operator - Nested.hermite = true; Nested.antihermite=false - @timeit to "berfac" berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, - 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), - 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] - ) - Chan2b = Chan2bD.Chan2b - p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps - ## clear old history - aOp!(Z,0.0); aOp!(tmpOp,0.0); aOp!(Nested,0.0) - ## comm0 term: X+Y -> Z - Ncomm = 0 - aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) +# function BCH_Product_acc(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, +# dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-8,verbose=false) where Op <:Operator +# Nested.hermite = true; Nested.antihermite=false +# @timeit to "berfac" berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, +# 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), +# 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] +# ) +# Chan2b = Chan2bD.Chan2b +# p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps +# ## clear old history +# aOp!(Z,0.0); aOp!(tmpOp,0.0); aOp!(Nested,0.0) +# ## comm0 term: X+Y -> Z +# Ncomm = 0 +# aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) + +# max_k = 3 +# # X,Y term +# if max_k >= 1 +# OpCommutator!(X,Y,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(Nested,Z,0.5,1.0) + +# XY = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) +# YX = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) + +# if max_k >= 2 +# aOp!(tmpOp,0.0) +# OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) - max_k = 3 - # X,Y term - if max_k >= 1 - OpCommutator!(X,Y,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(Nested,Z,0.5,1.0) +# aOp!(tmpOp,0.0) +# OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) +# XXY = deepcopy(tmpOp) - XY = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) - YX = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) - - if max_k >= 2 - aOp!(tmpOp,0.0) - OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) - XXY = deepcopy(tmpOp) - - aOp!(tmpOp,0.0) - OpCommutator!(Y,YX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) - YYX = deepcopy(tmpOp) - if max_k >= 3 - aOp!(tmpOp,0.0) - OpCommutator!(Y,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,-1/24,1.0) - YXXY = deepcopy(tmpOp) - norm_YXXY = getNorm(YXXY,p_sps,n_sps,Chan2b) - aOp!(tmpOp,0.0); OpCommutator!(X,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - XXXY = deepcopy(tmpOp) - norm_XXXY = getNorm(XXXY,p_sps,n_sps,Chan2b) - - aOp!(tmpOp,0.0); OpCommutator!(X,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - XYYX = deepcopy(tmpOp) - norm_XYYX = getNorm(XYYX,p_sps,n_sps,Chan2b) - - aOp!(tmpOp,0.0); OpCommutator!(Y,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - YYYX = deepcopy(tmpOp) - norm_YYYX = getNorm(YYYX,p_sps,n_sps,Chan2b) - - #println("norm YXXY $norm_YXXY XXXY $norm_XXXY XYYX $norm_XYYX YYYX $norm_YYYX") - - if max_k >= 4 - - aOp!(tmpOp,0.0) - OpCommutator!(Y,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(X,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(Y,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(Y,XYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) - - aOp!(tmpOp,0.0) - OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) - - # aOp!(tmpOp,0.0) - # OpCommutator!(X,YXYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) - # aOp1_p_bOp2!(tmpOp,Z,1/120,1.0) +# aOp!(tmpOp,0.0) +# OpCommutator!(Y,YX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) +# YYX = deepcopy(tmpOp) +# if max_k >= 3 +# aOp!(tmpOp,0.0) +# OpCommutator!(Y,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,-1/24,1.0) +# YXXY = deepcopy(tmpOp) +# norm_YXXY = getNorm(YXXY,p_sps,n_sps,Chan2b) +# aOp!(tmpOp,0.0); OpCommutator!(X,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# XXXY = deepcopy(tmpOp) +# norm_XXXY = getNorm(XXXY,p_sps,n_sps,Chan2b) +# aOp!(tmpOp,0.0); OpCommutator!(X,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# XYYX = deepcopy(tmpOp) +# norm_XYYX = getNorm(XYYX,p_sps,n_sps,Chan2b) - end - end - end - end +# aOp!(tmpOp,0.0); OpCommutator!(Y,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# YYYX = deepcopy(tmpOp) +# norm_YYYX = getNorm(YYYX,p_sps,n_sps,Chan2b) +# #println("norm YXXY $norm_YXXY XXXY $norm_XXXY XYYX $norm_XYYX YYYX $norm_YYYX") - ### update norms for Omega(s+1) - ncomm[1] += 8 - norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) - norms[2] = getNorm2b(Z.twobody,Chan2b) - return nothing -end +# if max_k >= 4 + +# aOp!(tmpOp,0.0) +# OpCommutator!(Y,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) + +# aOp!(tmpOp,0.0) +# OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) + +# aOp!(tmpOp,0.0) +# OpCommutator!(X,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) + +# aOp!(tmpOp,0.0) +# OpCommutator!(Y,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) + +# aOp!(tmpOp,0.0) +# OpCommutator!(Y,XYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) + +# aOp!(tmpOp,0.0) +# OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) + +# # aOp!(tmpOp,0.0) +# # OpCommutator!(X,YXYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) +# # aOp1_p_bOp2!(tmpOp,Z,1/120,1.0) + + +# end +# end +# end +# end + + +# ### update norms for Omega(s+1) +# ncomm[1] += 8 +# norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) +# norms[2] = getNorm2b(Z.twobody,Chan2b) +# return nothing +# end """ BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` - +Note that ``Os,tOp,Nested`` are set zero. - `Omega`: ``\\Omega(s+ds)`` - `O0`: ``O(s=0)`` - `Os`: ``O(s+ds)`` @@ -377,7 +402,7 @@ end """ single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) -calc 121part ``[X_1,Y_2]-[Y_1,X_2]`` for given `i`,`j` and `a`,`b`. +Function to calculate 121part ``[X_1,Y_2]-[Y_1,X_2]`` for given `i`,`j` and `a`,`b`. ``\\sum_{J} [J]^2 (o_{1,ab}o_{2,biaj} - o_{1,ba}o_{2,aibj})`` """ @@ -399,11 +424,11 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) for tmp_ket in targetDict[key1].vals ch,i_aj,J = tmp_ket o2b = o2bs[ch]; NJ = (2*J+1) - phase_aj = ifelse(flip_aj, (-1)^(div(ja+jj,2)+J+1), 1.0) + phase_aj = ifelse(flip_aj, (-1)^(div(ja+jj,2)+J+1), 1) for tmp_bra in targetDict[key2].vals ch_bra,i_bi,Jbra = tmp_bra if ch_bra != ch;continue;end - phase_bi = ifelse(flip_bi, (-1)^(div(jb+ji,2)+Jbra+1),1.0) + phase_bi = ifelse(flip_bi, (-1)^(div(jb+ji,2)+Jbra+1),1) tmp = fac * NJ * phase_aj * phase_bi * o1b[idx_a,idx_b] *o2b[i_bi,i_aj] r_ajbi += tmp end @@ -422,11 +447,11 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) for tmp_ket in targetDict[key1].vals ch,i_ai,J = tmp_ket o2b = o2bs[ch]; NJ = (2*J+1) - phase_ai = ifelse(flip_ai, (-1)^(div(ja+ji,2)+J+1), 1.0) + phase_ai = ifelse(flip_ai, (-1)^(div(ja+ji,2)+J+1), 1) for tmp_bra in targetDict[key2].vals ch_bra,i_bj,Jbra = tmp_bra if ch_bra != ch;continue;end - phase_bj = ifelse(flip_bj, (-1)^(div(jb+jj,2)+Jbra+1),1.0) + phase_bj = ifelse(flip_bj, (-1)^(div(jb+jj,2)+Jbra+1),1) r_aibj += fac * NJ * phase_ai * phase_bj * o1b[idx_b,idx_a] *o2b[i_ai,i_bj] end end @@ -491,7 +516,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: jdeno = 1.0/(ji+1) sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) fflip_ci = (-1)^(div(ji+jc,2)+J+1) - phase_ci = ifelse(c>i,fflip_ci,1.0) + phase_ci = ifelse(c>i,fflip_ci,1) i_ci = 0 nkey = get_nkey4_ketJT(c,i,J,Tz) if c>i; nkey=get_nkey4_ketJT(i,c,J,Tz);end @@ -509,7 +534,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) fflip_cj = (-1)^(div(jj+jc,2)+J+1) - phase_cj = ifelse(c>j,fflip_cj,1.0) + phase_cj = ifelse(c>j,fflip_cj,1) i_cj = 0 nkey = get_nkey4_ketJT(c,j,J,Tz) if c > j; nkey = get_nkey4_ketJT(j,c,J,Tz);end @@ -719,7 +744,7 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD phaseaj = (-1)^(div(sps[a].j+jj,2)+J+1) @assert phaseaj == phaseij "phasej must be identicall with phaseij" #### just in case... - tfac = ifelse(a>j,phaseij,1.0) * ifelse(a==j,sqrt(2.0),1.0) + tfac = ifelse(a>j,1.0*phaseij,1.0) * ifelse(a==j,sqrt(2.0),1.0) push!(factor_ia, tfac) end if i!=j @@ -738,7 +763,7 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD phaseai = (-1)^(div(sps[a].j+ji,2)+J+1) @assert phaseai == phaseij "phaseai != phaseij" ### - tfac = ifelse(i>a,phaseij,1.0) * ifelse(i==a,sqrt(2.0),1.0) + tfac = ifelse(i>a,1.0*phaseij,1.0) * ifelse(i==a,sqrt(2.0),1.0) push!(factor_ja,tfac) end end diff --git a/src/IMSRG.jl/emulator_imsrg.jl b/src/IMSRG.jl/emulator_imsrg.jl index f3111095..e715ea96 100644 --- a/src/IMSRG.jl/emulator_imsrg.jl +++ b/src/IMSRG.jl/emulator_imsrg.jl @@ -1,37 +1,70 @@ -function ann_imsrg() -end +""" +read_fvec_hdf5(fname) -function read_fvec_bin(fname) - io = open(fname,"r") - s = read(io,Float64) - Es = read(io,Float64) - dim = read(io,Int64) +Function to read a flattened vector from a HDF5 file. +Note that the first and second element of the vector are the value of `s` and `Es`, respectively, +and the rest of the vector is the flattened form of the Operator object. +""" +function read_fvec_hdf5(fname) + io = h5open(fname,"r") + s = read(io,"s") + Es = read(io,"Es") + dim = read(io,"dim") vec = zeros(Float64,dim+2) vec[1] = s vec[2] = Es - vec[3:end] .= [read(io,Float64) for i = 1:dim] + idx_s = 3 + vec_p1b = read(io,"p1b"); vec[idx_s:idx_s+length(vec_p1b)-1] .= vec_p1b; idx_s += length(vec_p1b) + vec_n1b = read(io,"n1b"); vec[idx_s:idx_s+length(vec_n1b)-1] .= vec_n1b; idx_s += length(vec_n1b) + vec_pp2b = read(io,"pp2b"); vec[idx_s:idx_s+length(vec_pp2b)-1] .= vec_pp2b; idx_s += length(vec_pp2b) + vec_pn2b = read(io,"pn2b"); vec[idx_s:idx_s+length(vec_pn2b)-1] .= vec_pn2b; idx_s += length(vec_pn2b) + vec_nn2b = read(io,"nn2b"); vec[idx_s:idx_s+length(vec_nn2b)-1] .= vec_nn2b; idx_s += length(vec_nn2b) close(io) - return vec + return vec end -function write_fvec_bin(binfo,fvec,istep,s,Es;label="omega") +""" +write_fvec_hdf5(binfo,fvec,dict_if_idx_for_hdf5,s,Es;label="omega") + +Function to write a flattened vector to a HDF5 file. +Note that the first and second element of the vector are the value of `s` and `Es`, respectively, +and the rest of the vector is the flattened form of the Operator object. +The correspondance between the index of the flattened vector and the Operator object is given by `dict_if_idx_for_hdf5`. +""" +function write_fvec_hdf5(binfo,fvec,dict_if_idx_for_hdf5,s,Es;label="omega") pid = getpid() - nw = istep - fname = "flowOmega/$(label)_vec_$pid"*binfo.nuc.cnuc*"_$nw.bin" - io = open(fname,"w") + fname = "flowOmega/$(label)_vec_$pid"*binfo.nuc.cnuc*"_s"*strip(@sprintf("%6.2f",s))*".h5" + io = h5open(fname,"w") dim = length(fvec) - write(io,Float64(s)) - write(io,Float64(Es)) - write(io,Int64(dim-2)) - write(io,fvec[3:end]) + idx_i,idx_j = dict_if_idx_for_hdf5["p1b"]; vec_p1b = fvec[idx_i:idx_j] + idx_i,idx_j = dict_if_idx_for_hdf5["n1b"]; vec_n1b = fvec[idx_i:idx_j] + idx_i,idx_j = dict_if_idx_for_hdf5["pp2b"]; vec_pp2b = fvec[idx_i:idx_j] + idx_i,idx_j = dict_if_idx_for_hdf5["pn2b"]; vec_pn2b = fvec[idx_i:idx_j] + idx_i,idx_j = dict_if_idx_for_hdf5["nn2b"]; vec_nn2b = fvec[idx_i:idx_j] + write(io,"s",s) + write(io,"Es",Es) + write(io,"dim",dim-2) + write(io,"p1b",vec_p1b) + write(io,"n1b",vec_n1b) + write(io,"pp2b",vec_pp2b) + write(io,"pn2b",vec_pn2b) + write(io,"nn2b",vec_nn2b) close(io) return nothing end -function make_Op_from_flattenvector(fvec,similar_to::Operator,dict_idx_flatvec_to_op) +""" +make_Op_from_flattenvector(fvec,similar_to::Operator,dict_idx_flatvec_to_op,ovwrite_zerobody=false) + +Function to convert a flattened vector to an Operator object. +Note that the zerobody part is zero unless the `ovwrite_zerobody` is set to `true`. +""" +function make_Op_from_flattenvector(fvec,similar_to::Operator,dict_idx_flatvec_to_op,ovwrite_zerobody=false) Op = deepcopy(similar_to); aOp!(Op,0.0) - #Op.zerobody[1] = fvec[2] + if ovwrite_zerobody + Op.zerobody[1] = fvec[2] + end for tkey in keys(dict_idx_flatvec_to_op) ch, i, j = dict_idx_flatvec_to_op[tkey] target = Op.onebody[1] @@ -46,8 +79,16 @@ function make_Op_from_flattenvector(fvec,similar_to::Operator,dict_idx_flatvec_t return Op end -function update_Op_with_fvec!(fvec,Op,dict_idx_flatvec_to_op) - #Op.zerobody[1] = fvec[2] +""" +update_Op_with_fvec!(fvec,Op,dict_idx_flatvec_to_op) + +Function to convert a flattened vector to an Operator object. +Note that the zerobody part is zero unless the `ovwrite_zerobody` is set to `true`. +""" +function update_Op_with_fvec!(fvec,Op,dict_idx_flatvec_to_op,ovwrite_zerobody=false) + if ovwrite_zerobody + Op.zerobody[1] = fvec[2] + end aOp!(Op,0.0) for tkey in keys(dict_idx_flatvec_to_op) ch, i, j = dict_idx_flatvec_to_op[tkey] @@ -63,6 +104,12 @@ function update_Op_with_fvec!(fvec,Op,dict_idx_flatvec_to_op) return nothing end +""" +get_fvec_from_Op(s, Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + +It returns a flattened vector from an Operator object. +Note that the first and second element of the vector are the value of `s` and `Op.zerobody[1]`, respectively. +""" function get_fvec_from_Op(s, Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) vec = zeros(Float64,2 + length(keys(dict_idx_flatvec_to_op))) vec[1] = s @@ -81,6 +128,12 @@ function get_fvec_from_Op(s, Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatv return vec end +""" +get_fvec_from_Op!(s, vec,Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + +The destructive version of `get_fvec_from_Op`. +It overwrites the flatten vector by the elements of the Operator object. +""" function get_fvec_from_Op!(s, vec,Op::Operator,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) vec .*= 0.0 vec[1] = s @@ -105,7 +158,7 @@ mode: can be "normal" or "valence" For VS-IMSRG, there is a possibility to work to deal with only `vv` space. """ -function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode="normal",verbose=false) +function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,Chan2b,mode="normal",verbose=false) @assert (mode == "normal" || mode=="valence") "unsupported mode for get_non0omega_idxs: $mode" dim1b = size(Omega.onebody[1])[1] p_sps = HFobj.modelspace.p_sps @@ -113,7 +166,10 @@ function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode dict_idx_op_to_flatvec=Dict{Vector{Int64},Int64}() dict_idx_flatvec_to_op=Dict{Int64,Vector{Int64}}() + dict_if_idx_for_hdf5 = Dict{String,Vector{Int64}}() + hit = hitnon0 = 2 # since we keep s(E0) explicitly as the first (second) element of flatten vector + idx_s = hit + 1 for pn = 1:2 ch = pn-2 ms = ifelse(pn==1,p_sps,n_sps) @@ -123,11 +179,12 @@ function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode oj = ms[j] if i < j hit += 1 - if mode == "normal" + if mode == "normal" if oi.l == oj.l && oi.j == oj.j && oi.tz == oj.tz hitnon0 += 1 dict_idx_op_to_flatvec[[ch,i,j]] = hitnon0 dict_idx_flatvec_to_op[hitnon0] = [ch,i,j] + #println("1bch-idx pn $pn i $i $oi j $j $oj") end else # to be extended to VS-IMSRG @@ -135,7 +192,10 @@ function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode end end end - end + target = ifelse(pn==1,"p1b","n1b") + dict_if_idx_for_hdf5[target] = [idx_s,hitnon0] + idx_s = hitnon0 + 1 + end nch = length(Omega.twobody) for ch = 1:nch Mat2b = Omega.twobody[ch] @@ -154,68 +214,74 @@ function get_non0omega_idxs(HFobj::HamiltonianNormalOrdered,Omega::Operator,mode end end + Tz = -4 + ppidx = pnidx = nnidx = 0 + for ch = 1:nch + tbc = Chan2b[ch] + @assert tbc.Tz >= Tz "$(tbc.Tz) > $Tz should never happen" + Tz = tbc.Tz + dim = div(tbc.nkets*(tbc.nkets+1),2) + if Tz == -2;ppidx += dim; end + if Tz == 0;pnidx += dim; end + if Tz == 2;nnidx += dim; end + end + dict_if_idx_for_hdf5["pp2b"] = [idx_s, idx_s+ppidx-1]; idx_s += ppidx + dict_if_idx_for_hdf5["pn2b"] = [idx_s, idx_s+pnidx-1]; idx_s += pnidx + dict_if_idx_for_hdf5["nn2b"] = [idx_s, idx_s+nnidx-1]; idx_s += nnidx if verbose println("dim. flatvec $(hit) # of nonzero element (other than E(s)) $hitnon0") end - return dict_idx_op_to_flatvec, dict_idx_flatvec_to_op + return dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5 end -function imsrg_flow_check(nucs,sntf,hw,emax_calc;verbose=false,Operators=String["Rp2"],doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",debugmode=0,fn_params="optional_parameters.jl",Hsample=false,emulator=true) - @assert isfile(sntf) "sntf:$sntf is not found!" - to = TimerOutput() - io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) - chiEFTparams = init_chiEFTparams(;io=nothing) - HFdata = prepHFdata(nucs,ref,["E"],corenuc) - @timeit to "prep dWS2n" dWS = prep_dWS2n(chiEFTparams,to;emax_calc=emax_calc) - @timeit to "read" begin - TF = occursin(".bin",sntf) - tfunc = ifelse(TF,readsnt_bin,readsnt) - nuc = def_nuc(nucs[1],ref,corenuc) - binfo = basedat(nuc,sntf,hw,emax_calc,ref) - sps,dicts1b,dicts = tfunc(sntf,binfo,to) - A=nuc.A - BetaCM = chiEFTparams.BetaCM - Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) - HCM = InitOp(Chan1b,Chan2bD.Chan2b) - TCM = InitOp(Chan1b,Chan2bD.Chan2b) - VCM = InitOp(Chan1b,Chan2bD.Chan2b) - E0cm = 1.5 * BetaCM * hw - if BetaCM !=0.0 - Calculate_RCM(binfo,Chan1b,Chan2bD.Chan2b,sps,VCM,dWS,to;non0_ij=false) - fac_HCM = 0.5 * BetaCM * Mm * hw^2 / (hc^2) - aOp!(VCM,fac_HCM) - aOp1_p_bOp2!(VCM,HCM,1.0,0.0) - CalculateTCM!(TCM,binfo,Chan1b,Chan2bD.Chan2b,sps) - update_dicts_withHCM!(HCM,Chan2bD,dicts) - end - - MatOp = [ zeros(Float64,maxnpq,maxnpq) for i=1:2*nthreads()] - end - Aold = A - for (i,tnuc) in enumerate(nucs) - nuc = def_nuc(tnuc,ref,corenuc); A=nuc.A - binfo = basedat(nuc,sntf,hw,emax_calc,ref) - print(io,"target: $tnuc Ref. => Z=$(nuc.Z) N=$(nuc.N) ") - if BetaCM !=0.0 && Aold != A - difA_RCM(VCM,Aold,A) - aOp1_p_bOp2!(VCM,HCM,1.0,0.0) - difA_TCM(TCM,Aold,A) - update_dicts_withHCM!(HCM,Chan2bD,dicts) - end - recalc_v!(A,dicts) - Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) - if i > 1 - update_1b!(binfo,sps,Hamil) - update_2b!(binfo,sps,Hamil,dictsnt.dictTBMEs,Chan2bD,dicts) - end - addHCM1b!(Hamil,HCM,A) - addHCM1b!(Hamil,TCM) - @timeit to "HF" begin - HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) - end - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample,emulator=emulator) - Aold = A - end - return true +""" +svd_Op_twobody(s,Op::Operator,Chan2b;verbose=true,max_rank=20) + +Function to perform SVD of two-body operator `Op`. +""" +function svd_Op_twobody(s,Op::Operator,Chan2b;verbose=true,max_rank=20) + println("SVD @s=$s") + dimfull = dimtr = 0 + for ch in eachindex(Chan2b) + tbc = Chan2b[ch] + J = tbc.J; P =tbc.prty; Tz = tbc.Tz + dim = tbc.nkets + if dim == 0; continue;end + mat = Op.twobody[ch] + fullrank = rank(mat) + SVD = LinearAlgebra.svd(mat) + if verbose + print("ch ",@sprintf("%5i",ch), " JPT=($J,$P,$Tz)\t fullrank ", @sprintf("%5i",fullrank), "/ dim= ",@sprintf("%5i",dim)," ") + #print_vec("singular values", SVD.S) + tol = 1.e-8 + hit = 0 + dimfull += div(dim*(dim+1),2) + for trank = 1:fullrank + U = SVD.U; Sig = deepcopy(SVD.S); Vt = SVD.Vt + Sig[trank+1:end] .= 0.0 + SV = Diagonal(Sig)* Vt + Vtilde = BLAS.gemm('N','N',1.0,U,SV) + tnorm = norm(mat-Vtilde,2) + if tnorm < tol + hit += 1 + println("rank=",@sprintf("%4i",trank), " norm(V-V') ",@sprintf("%12.5e",norm(mat-Vtilde,2))) + dimtr += 2*trank*dim + trank + # if trank != fullrank + # trank = fullrank + # U = SVD.U; Sig = deepcopy(SVD.S); Vt = SVD.Vt + # Sig[trank+1:end] .= 0.0 + # SV = Diagonal(Sig)* Vt + # Vtilde = BLAS.gemm('N','N',1.0,U,SV) + # tnorm = norm(mat-Vtilde,2) + # println("rank=",@sprintf("%4i",trank), " norm(V-V') ",@sprintf("%12.5e",norm(mat-Vtilde,2))) + # end + break + end + end + if hit == 0; println("");end + end + end + println("dimfull $dimfull dimtr $dimtr") + return nothing end \ No newline at end of file diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index 7ba0012a..f4491fdb 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -19,9 +19,9 @@ - `debugmode::Int` 2: sample HF/IMSRG files """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,dWS,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2,Hsample=false,emulator=false) + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2,Hsample=false,restart_from_files=String[]) dictMono = deepcopy(dictsnt.dictMonopole) - vsIMSRG = ifelse(valencespace!=[],true,false) + vsIMSRG = ifelse(valencespace!=[]&&valencespace!="",true,false) update_core_in_sps!(binfo,HFobj) valencesps = check_valence_space(HFobj,valencespace) update_vsspace_chs!(HFobj,valencesps,Chan2bD.Chan2b) @@ -30,12 +30,11 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt init_dictMonopole!(dictMono,Chan2b) IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) - - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode,Hsample=Hsample) - - if vsIMSRG + if length(restart_from_files) >= 1; IMSRGobj.smax = 0.5;end + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) + if vsIMSRG && length(restart_from_files) == 0 IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true,Hsample=Hsample) - effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) + effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) set_sps_to_core!(binfo,HFobj) @@ -47,15 +46,34 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;OpeqH=false) end end - write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,valencespace) - else - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to) + write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace;effOps=effOps) + else + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) end - # ann emulator (developping) - if emulator - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to;emulator=emulator) + if length(restart_from_files) >= 1 + println("cZ $(binfo.nuc.cZ) Z $(binfo.nuc.Z) cN $(binfo.nuc.cN) N $(binfo.nuc.N)") + if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N + println("normal ordering...") + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) + println("onebody@1 ", IMSRGobj.H.onebody[1][1,:]) + set_sps_to_core!(binfo,HFobj) + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;OpeqH=true) + println("onebody@2 ", IMSRGobj.H.onebody[1][1,:]) + for Op in effOps + set_sps_to_modelspace!(binfo,HFobj) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;undo=true,OpeqH=false) + set_sps_to_core!(binfo,HFobj) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;OpeqH=false) + end + end + write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace) end + + # emulator + # if length(restart_from_files) > 0 + # flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) + # end return IMSRGobj end @@ -70,6 +88,7 @@ function read_imsrg_parameter!(fn::String,IMSRGobj::IMSRGobject) if @isdefined(maxnormOmega); IMSRGobj.maxnormOmega = maxnormOmega; end if @isdefined(eta_criterion); IMSRGobj.eta_criterion = eta_criterion; end if @isdefined(denominatorDelta); IMSRGobj.denominatorDelta = denominatorDelta;end + if @isdefined(magnusmethod); IMSRGobj.magnusmethod = magnusmethod;end IMSRGobj.s[2] = IMSRGobj.dsmax println("parameters in $fn will be used.") return nothing @@ -109,7 +128,7 @@ function set_dictMonopole!(dictMonopole,HFobj,H) for pnrank =1:3 for key in keys(dictMonopole[pnrank]) tmp = dictMonopole[pnrank][key] - sqT0 = 1+delta(key[1],key[2]) + sqT0 = 1.0+delta(key[1],key[2]) sqfac = ifelse(pnrank!=2,sqT0,1.0) monovec = tmp.monopole ja = sps[key[1]].j @@ -281,14 +300,6 @@ function Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key;ver pnrank_aj = 3 - (a%2 + j%2); pnrank_bi = 3 - (b%2 + i%2) key[1] = i; key[2] = b; check_order_Mkey(key,pnrank_bi); Vm_bibi = dictMono[pnrank_bi][key].monopole[1] # p'h-p'h key[1] = a; key[2] = j; check_order_Mkey(key,pnrank_aj); Vm_ajaj = dictMono[pnrank_aj][key].monopole[1] # ph'-ph' - # key[1] = a; key[2] = b; check_order_Mkey(key,pnrank); Vm_abab = dictMono[pnrank][(key[1],key[2])].monopole[1] # pp'-pp' - # key[1] = i; key[2] = j; check_order_Mkey(key,pnrank); Vm_ijij = dictMono[pnrank][(key[1],key[2])].monopole[1] # hh'-hh' - # pnrank_ai = 3 - (a%2 + i%2); pnrank_bj= 3 - (b%2 + j%2) - # key[1] = a; key[2] = i; check_order_Mkey(key,pnrank_ai); Vm_aiai = dictMono[pnrank_ai][(key[1],key[2])].monopole[1] # ph-ph - # key[1] = b; key[2] = j; check_order_Mkey(key,pnrank_bj); Vm_bjbj = dictMono[pnrank_bj][(key[1],key[2])].monopole[1] # p'h'-p'h' - # pnrank_aj = 3 - (a%2 + j%2); pnrank_bi = 3 - (b%2 + i%2) - # key[1] = i; key[2] = b; check_order_Mkey(key,pnrank_bi); Vm_bibi = dictMono[pnrank_bi][(key[1],key[2])].monopole[1] # p'h-p'h - # key[1] = a; key[2] = j; check_order_Mkey(key,pnrank_aj); Vm_ajaj = dictMono[pnrank_aj][(key[1],key[2])].monopole[1] # ph'-ph' idx_a = div(a,2) + a%2; idx_b = div(b,2) + b%2 idx_i = div(i,2) + i%2; idx_j = div(j,2) + j%2 pn_a = 2 - a%2; pn_b = 2 - b%2; pn_i = 2 - i%2; pn_j = 2 - j%2 @@ -299,13 +310,23 @@ function Get2bDenominator(ch,pnrank,a,b,i,j,na,nb,ni,nj,f,Delta,dictMono,key;ver end """ - print_flowstatus(istep,s,ncomm,norms,IMSRGobj) +print_flowstatus(istep,s,ncomm,norms,IMSRGobj) -print flowstatus s,E0,1b&2b norm for Omega, 1b&2b norm for Eta, Ncomm, nwritten +Function to print flowstatus s,E0,1b&2b norm for Omega, 1b&2b norm for Eta, Ncomm, nwritten """ -function print_flowstatus(istep,s,ncomm,norms,IMSRGobj) +function print_flowstatus(istep,s,ncomm,norms,IMSRGobj,Chan2b,verbose=false) if istep == 0 - println(" # of 2b-ch ",length(IMSRGobj.Omega.twobody)) + if verbose + println(" # of 2b-ch ",length(IMSRGobj.Omega.twobody)) + dim_mat = dim_vec = 0 + for ch = 1:length(Chan2b) + tbc = Chan2b[ch] + d = tbc.nkets + dim_mat += d^2 + dim_vec += div(d*(d+1),2) + end + println("dim mat $dim_mat fvec $dim_vec") + end println(" step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten") end E0 = IMSRGobj.H.zerobody[1] @@ -318,7 +339,7 @@ function print_flowstatus(istep,s,ncomm,norms,IMSRGobj) end """ - make_PandyaKets(emax,HFobj) +make_PandyaKets(emax,HFobj) To prepare "kets" for Pandya transformation. For ordinary two-body channels, kets like `|i,j=i;J=odd>` with ``={n,l,j,tz}` are hindered, but necessary for Pandya transformation. @@ -408,6 +429,8 @@ function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD) end """ + prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD;rank_J=0,rank_T=0,parity=0,ofst=1000) + constructor of utils for Pandya transformation and others numbers_Pandya:[ch,nKet_cc,nhh,nph] for ich (channel index of Chan2b_Pandya) """ @@ -530,7 +553,7 @@ function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers if orientation == "N" # for Y Obar_ph[hit_ph+bra_shift,iket_cc] = Obar - elseif orientation =="T" # for X + elseif orientation =="T" # for X Obar_ph[iket_cc,hit_ph+bra_shift] = herm * Obar * na_nb_factor else println("err orientation=$orientation is not defined");exit() @@ -590,13 +613,15 @@ function get_lookup_ketJT(i::Int64,j::Int64,ji::Int64,jj::Int64,J::Int64,Tz::Int end function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="",Hsample=false,num_Hsample=50,modsample=1) + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, + restart_from_files=String[]) Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s smax = IMSRGobj.smax dsmax = IMSRGobj.dsmax maxnormOmega=IMSRGobj.maxnormOmega + magnusmethod = IMSRGobj.magnusmethod eta_criterion = IMSRGobj.eta_criterion norms = zeros(Float64,4) H0 = IMSRGobj.H0 @@ -620,31 +645,31 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR println("valence_generator=$valence_generator is not supported now");exit() end end - set_dictMonopole!(dictMono,HFobj,Hs.twobody) - func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) + tmpOp = deepcopy(IMSRGobj.Omega) gatherer = ifelse(magnusmethod=="huntergather",deepcopy(IMSRGobj.Omega),nothing) nOmega = deepcopy(IMSRGobj.Omega) Nested = deepcopy(IMSRGobj.Omega) - istep = 0; print_flowstatus(istep,s,ncomm,norms,IMSRGobj) - - dict_idx_op_to_flatvec, dict_idx_flatvec_to_op = get_non0omega_idxs(HFobj,nOmega) + + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5 = get_non0omega_idxs(HFobj,nOmega,Chan2b) fvec = get_fvec_from_Op(s, nOmega, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) - gather_omega_sofar_write(Hsample, 0, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) + # no need it, because this (VS-IMSRG case) overwrites IMSRG case + #gather_omega_sofar_write(Hsample, 0, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5) + + set_dictMonopole!(dictMono,HFobj,Hs.twobody) + func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) + + istep = 0; print_flowstatus(istep,s,ncomm,norms,IMSRGobj,Chan2b) @timeit to "IMSRG flow" for istep = 1:maxstep - if istep <= 30 - ds = min(ds,smax-s) - else - ds = max(dsmax,0.5) - end - s += ds + ds = min(ds,smax-s) + s += ds IMSRGobj.s[1] = s; IMSRGobj.s[2] = ds ## OmegaCheck if magnusmethod == "huntergather" GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs, ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) - elseif magnusmethod == "" + elseif magnusmethod == "" || magnusmethod == "split" NewOmega(s, Omega, nOmega, binfo, Chan2bD, HFobj, IMSRGobj) elseif magnusmethod == "no-split" || magnusmethod == "NS" aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) @@ -663,26 +688,76 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) - if Hsample && (istep <= num_Hsample && istep % modsample == 0) - gather_omega_sofar_write(Hsample,istep, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) + # remnant for IMSRG-Net sampling + if Hsample && ( ( 15.0 <= s <= 20.00 || s == 30.0 || s == 50.0 ) || valenceflow) #(istep <=10 && valenceflow) + Nested = deepcopy(IMSRGobj.Omega) + gather_omega_sofar_write(Hsample,istep, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) end - print_flowstatus(istep,s,ncomm,norms,IMSRGobj) + + print_flowstatus(istep,s,ncomm,norms,IMSRGobj,Chan2b) if sqrt(norms[3]^2+norms[4]^2) < eta_criterion || s >= smax aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega,s,IMSRGobj.H.zerobody[1]) - gather_omega_sofar_write(Hsample,istep+1, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;magnusmethod=magnusmethod) + gather_omega_sofar_write(Hsample,istep+1, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) + #svd_Op_twobody(s,Omega,Chan2b;verbose=true,max_rank=20) IMSRGobj.n_written_omega[1] += 1 break end end + + if length(restart_from_files) >= 1 + for (nth,fn) in enumerate(restart_from_files[1]) + aOp!(Omega,0.0) + fvec = read_fvec_hdf5(fn) + s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + println("IMSRG from file $fn") + println("En(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + if length(restart_from_files) == 2 + Hcopy = deepcopy(tmpOp) + + # to check + # nw = 2 + # read_omega_bin!(binfo,Chan2b,nw,Omega;fn="vsrunlog_e4_em500/Omega_82794O18_2.bin") + # println("Onebody from Omega ", Omega.onebody[1][1,:]) + # s = parse(Float64,split(split(fn,"_s")[end],".h5")[1]) + # BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # println("p1b=> ", tmpOp.onebody[1][1,:]) + # + + fn = restart_from_files[2][nth] + fvec = read_fvec_hdf5(fn) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + println("Onebody from fvecENN ", Omega.onebody[1][1,:]) + BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + println("p1b=> ", tmpOp.onebody[1][1,:]) + + println("VSIMSRG from file $fn \nEn(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + end + end + end + return nothing end +function normHs(Hs::Operator) + norm2b = sqrt(Hs.zerobody[1]^2) + for ch = 1:length(Hs.twobody) + norm2b += norm(Hs.twobody[ch],2)^2 + end + norm2b = sqrt(norm2b) + return sqrt(norm(Hs.onebody[1],2)^2 + norm(Hs.onebody[2],2)^2 + norm2b^2) +end + function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to, - dict_idx_op_to_flatvec, dict_idx_flatvec_to_op;debug_mode=true,magnusmethod="") + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5;debug_mode=true) if !Hsample; return nothing;end - splitting = ifelse(magnusmethod!="",true,false) + magnusmethod = IMSRGobj.magnusmethod + #splitting = ifelse((magnusmethod!="" && magnusmethod!="split"),true,false) + splitting = ifelse((magnusmethod!="" && magnusmethod!="split"),false,true) fvec .*= 0.0 ncom = zeros(Int64,3) norms = zeros(Float64,3) @@ -691,7 +766,6 @@ function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, tmpOp2 = deepcopy(tildeO) Nested = deepcopy(tildeO) tOmega = deepcopy(tildeO) - if splitting nw = IMSRGobj.n_written_omega[1] for i = 1:nw @@ -704,66 +778,13 @@ function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) else aOp1_p_bOp2!(nOmega,tildeO,1.0,0.0) + end get_fvec_from_Op!(s, fvec, tildeO, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) - write_fvec_bin(binfo,fvec,istep,s,IMSRGobj.H.zerobody[1];label="omega") - get_fvec_from_Op!(s, fvec, IMSRGobj.eta, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) - write_fvec_bin(binfo,fvec,istep,s,IMSRGobj.H.zerobody[1];label="eta") - - - # println("\n------------------------------------------\nistep $istep s $s ") - # # store sequential Operators - # Ops = Operator[ ] - # for i = 1:nw - # aOp!(tOmega,0.0) - # read_omega_bin!(binfo,Chan2bD.Chan2b,i,tOmega) - # push!(Ops,deepcopy(tOmega)) - # end - # push!(Ops,deepcopy(nOmega)) - - # # sequential flow - # aOp!(tildeO,0.0) - # Hflow = deepcopy(HFobj.H) - # Oprod = deepcopy(nOmega); aOp!(Oprod,0.0) - # ncom_flow = zeros(Int64,3) - # for i = 1:nw+1 - # tOp = Ops[i] - # #BCH_Product(tildeO,tOp,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # BCH_Product_acc(tOp,tildeO,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) - # BCH_Transform(Ops[i],Hflow,tmpOp,tmpOp2,Nested,ncom_flow,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # aOp1_p_bOp2!(tmpOp,Hflow,1.0,0.0) - # println("step $i Eseq ",Hflow.zerobody[1] ) - # end - - # println("E seq. ", @sprintf("%12.4f",Hflow.zerobody[1]), - # " H ", @sprintf("%15.8e",getNorm(Hflow,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b)), - # " H1b ", @sprintf("%12.6e",getNorm1b(Hflow.onebody,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps)), - # " H2b ", @sprintf("%12.6e",getNorm2b(Hflow.twobody,Chan2bD.Chan2b)), - # " Oprod ", @sprintf("%12.6e",getNorm(tildeO,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b))) - - # # flow with Oproduct - # Hprod = deepcopy(HFobj.H) - # ncom_prod = zeros(Int64,3) - # BCH_Transform(tildeO,Hprod,tmpOp,tmpOp2,Nested,ncom_prod,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # aOp1_p_bOp2!(tmpOp,Hprod,1.0,0.0) - - # println("E prod. ", @sprintf("%12.4f",Hprod.zerobody[1]), - # " H ", @sprintf("%15.8e",getNorm(Hprod,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps,Chan2bD.Chan2b)), - # " H1b ", @sprintf("%12.6e",getNorm1b(Hprod.onebody,HFobj.modelspace.p_sps,HFobj.modelspace.n_sps)), - # " H2b ", @sprintf("%12.6e",getNorm2b(Hprod.twobody,Chan2bD.Chan2b)) - # ) - # println("ncom_flow $(ncom_flow[1]) ncom_prod $(ncom_prod[1])") - - # end - ### from vec - # pid = getpid() - # fn = "flowomega/omega_vec_$(pid)$(binfo.nuc.cnuc)_$(num).bin" - # fvec = read_fvec_bin(fn) - # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - # Omegavec = deepcopy(tOmega) - + write_fvec_hdf5(binfo,fvec,dict_if_idx_for_hdf5,s,IMSRGobj.H.zerobody[1];label="omega") + get_fvec_from_Op!(s, fvec, IMSRGobj.eta, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) + write_fvec_hdf5(binfo,fvec,dict_if_idx_for_hdf5,s,IMSRGobj.H.zerobody[1];label="eta") return nothing end @@ -811,9 +832,15 @@ function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Om write(io,s) write(io,E0) write(io,Int64(dim1b)) + count1b = 0 for i =1:dim1b for j=1:dim1b - write(io,Omega.onebody[1][i,j]) + p1b = Omega.onebody[1][i,j] + write(io,p1b) + if i <= j && p1b != 0.0 + #println("i $i j $j p1b $p1b") + count1b += 1 + end end end for i =1:dim1b @@ -838,6 +865,31 @@ function write_omega_bin(binfo::basedat,Chan2b::Vector{chan2b},n_written::Int,Om end end close(io) + + dim_pp = dim_nn = dim_pn = 0 + for ch = 1:nch + dim = dims[ch] + J = Chan2b[ch].J + P = Chan2b[ch].prty + Tz = Chan2b[ch].Tz + O2b = Omega.twobody[ch] + #println("ch $ch JPT $J $P $Tz") + if Tz == -2; dim_pp += dim*(dim+1)÷2;end + if Tz == 0; dim_pn += dim*(dim+1)÷2;end + if Tz == 2; dim_nn += dim*(dim+1)÷2;end + if Tz != -2; continue;end + for chp = 1:nch + Jp = Chan2b[chp].J + Pp = Chan2b[chp].prty + Tzp = Chan2b[chp].Tz + if J != Jp; continue; end + if P != Pp; continue; end + if Tz != - Tzp;continue;end + O2bp = Omega.twobody[chp] + #println("s $s ch $ch J $J P $P O-O' ",norm(O2b-O2bp,2)) + end + end + #println("dim: $(2*count1b+dim_pp+dim_pn+dim_nn) 1b $count1b 2bsum $(dim_pp+dim_pn+dim_nn) pp $dim_pp pn $dim_pn nn $dim_nn") return nothing end @@ -846,10 +898,12 @@ end read written Omega file and update ```Op::Operator``` """ -function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Operator,verbose=false;Oplabel="Omega") +function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Operator,verbose=false;Oplabel="Omega",fn="") aOp!(Op,0.0) pid = getpid() - fn = "flowOmega/$(Oplabel)_$pid"*binfo.nuc.cnuc*"_$nw.bin" + if fn == "" + fn = "flowOmega/$(Oplabel)_$pid"*binfo.nuc.cnuc*"_$nw.bin" + end io = open(fn,"r") s = read(io,Float64) E = read(io,Float64) @@ -962,7 +1016,8 @@ function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=1.0,maxnormOmega=0.25, Omega = Operator([0.0],[copy(0.0 .*fp),copy(0.0 .*fn)], 0.0 .*deepcopy(Gamma),false,true) n_written_omega = [0] Ncomm =[0] - IMSRGobj = IMSRGobject(H0,Hs,s,smax,dsmax,maxnormOmega,eta,Omega,eta_criterion,denominatorDelta,n_written_omega,Ncomm) + magnusmethod = "" + IMSRGobj = IMSRGobject(H0,Hs,s,smax,dsmax,maxnormOmega,magnusmethod,eta,Omega,eta_criterion,denominatorDelta,n_written_omega,Ncomm) if !tf println("Since $filename is not found, the default parameters will be used.") return IMSRGobj @@ -977,12 +1032,12 @@ end consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,to;emulator=false) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" println("Operator:$c_op") - eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to;emulator=emulator) + eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to) push!(effOperators,eOp) else println("IMSRG flow of Operator=$c_op is not supported now ") @@ -1037,8 +1092,8 @@ function set_sps_to_core!(binfo,HFobj) nconfs_core = naive_filling(n_sps,cN,binfo.emax) ini_occ!(pconfs_core,occ_p,nconfs_core,occ_n) for i = 1:dim1b - cp = ifelse(occ_p[i,i]==1.0,1,0) - cn = ifelse(occ_n[i,i]==1.0,1,0) + cp = ifelse(occ_p[i,i]==1.0,1.0,0.0) + cn = ifelse(occ_n[i,i]==1.0,1.0,0.0) p_sps[i].occ[1] = sps[2*(i-1)+1].occ[1] = cp n_sps[i].occ[1] = sps[2*i].occ[1] = cn end @@ -1063,8 +1118,8 @@ function set_sps_to_modelspace!(binfo,HFobj) nconfs_core = naive_filling(n_sps,cN,binfo.emax) ini_occ!(pconfs_core,occ_p,nconfs_core,occ_n) for i = 1:dim1b - cp = ifelse(occ_p[i,i]==1.0,1,0) - cn = ifelse(occ_n[i,i]==1.0,1,0) + cp = ifelse(occ_p[i,i]==1.0,1.0,0.0) + cn = ifelse(occ_n[i,i]==1.0,1.0,0.0) p_sps[i].occ[1] = sps[2*(i-1)+1].occ[1] = cp n_sps[i].occ[1] = sps[2*i].occ[1] = cn end diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index 3395e04b..618b9ee3 100644 --- a/src/IMSRG.jl/valencespace.jl +++ b/src/IMSRG.jl/valencespace.jl @@ -5,7 +5,7 @@ check validity of specified valence space """ function check_valence_space(HFobj,valencespace) v = Int64[ ] - if length(valencespace)==0 + if length(valencespace)==0 # "" or [ ] return v elseif typeof(valencespace)== String check_major_valencespace(valencespace,HFobj,v) @@ -222,7 +222,7 @@ end Function to write out valence space effective interaction in snt (KSHELL/ShellModel.jl) format. """ -function write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,vspace) +function write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,vspace;effOps=Operator[]) hw = binfo.hw emax = binfo.emax dict_ms2snt = Chan1b.ms2snt @@ -234,7 +234,7 @@ function write_vs_snt(binfo,HFobj,IMSRGobj,Operators,effOps,Chan1b,Chan2bD,vspac cOp = "Hamiltonian" refnuc = ifelse(ref=="core",binfo.nuc.corenuc,binfo.nuc.cnuc) fname = "vsimsrg_" * vspace * "_core"*binfo.nuc.corenuc* "ref"*refnuc* "_" * binfo.nuc.cnuc *"_"*"hw"*string(hw)*"e"*string(emax)* "_Delta$cDelta.snt" - if i !=1 + if i != 1 Op = effOps[i-1]; cOp = Operators[i-1] fname = "vsimsrg_" * vspace * "_core" *binfo.nuc.corenuc* "ref"*refnuc * "_" * binfo.nuc.cnuc * "_"*"hw"*string(hw)*"e"*string(emax)*"_Delta"*cDelta*"_"*cOp*".snt" end diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 60745c2d..60594550 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -5,6 +5,7 @@ using Base.Threads using Combinatorics using FLoops using Glob +using HDF5 using LatinHypercubeSampling using LaTeXStrings using LinearAlgebra diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index e19d783f..30e662bb 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -718,12 +718,6 @@ function get_phase_j3(j1::Int64,j2::Int64,j3::Int64)::Float64 end function call_d6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64,d6j::Dict{UInt64,Float64})::Float64 - # if j1 == 0; return delta(j5,j6) * delta(j2,j3) * (-1)^((j4+j5+j3)/2) / sqrt((j3+1)*(j6+1)); end - # if j2 == 0; return delta(j1,j3) * delta(j4,j6) * (-1)^((j5+j1+j6)/2) / sqrt((j1+1)*(j4+1)); end - # if j3 == 0; return delta(j1,j2) * delta(j4,j5) * (-1)^((j2+j4+j6)/2) / sqrt((j2+1)*(j5+1)); end - # if j4 == 0; return delta(j3,j5) * delta(j2,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j3+1)*(j6+1)); end - # if j5 == 0; return delta(j3,j4) * delta(j1,j6) * (-1)^((j1+j2+j3)/2) / sqrt((j1+1)*(j4+1)); end - # if j6 == 0; return delta(j1,j5) * delta(j2,j4) * (-1)^((j1+j2+j3)/2) / sqrt((j2+1)*(j5+1)); end if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt((j3+1)*(j6+1)); end if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt((j1+1)*(j4+1)); end if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt((j2+1)*(j5+1)); end @@ -763,7 +757,7 @@ function get_canonical_order_6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int6 return o end -function get_key6j_sym(j1,j3,j5,j2,j4,j6)::UInt64 +function get_key6j_sym(j1::Int64,j3::Int64,j5::Int64,j2::Int64,j4::Int64,j6::Int64)::UInt64 tj1 = j1; tj3 = j3; tj5 = j5 tj2 = j2; tj4 = j4; tj6 = j6 column_order = get_canonical_order_6j(j1,j2,j3,j4,j5,j6) diff --git a/src/chiEFTint/main_chiEFTint.jl b/src/chiEFTint/main_chiEFTint.jl index 42b5ce2a..679ddf92 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -273,7 +273,7 @@ function make_sp_state(chiEFTobj::chiEFTparams;io=stdout) kl = Dict{Vector{Int64},Int64}() kj = Dict{Vector{Int64},Int64}() maxsps = Int((emax+1) * (emax+2) / 2) - println(io,"# of sp states $maxsps") + println(io,"# of sp states $maxsps") n = 0 for NL=0:emax for L=0:NL @@ -307,6 +307,7 @@ function get_twobody_channels(emax::Int,kh,kn,kl,kj,maxsps::Int,jab_max::Int) infos = Vector{Int64}[ ] izs_ab = Vector{Vector{Int64}}[ ] ichan = nTBME = 0 + num2b = 0 for izz = -2:2:2 for ipp = -1:2:1 for jjx = 0:2*emax+1 @@ -333,7 +334,7 @@ function get_twobody_channels(emax::Int,kh,kn,kl,kj,maxsps::Int,jab_max::Int) end if ndim != 0 ichan += 1 - #println("ichan $ichan ndim $ndim") + num2b +=div(ndim*(ndim+1),2) push!(infos,[izz,ipp,jjx,ndim]) nTBME += Int(ndim*(ndim+1)/2) push!(izs_ab,tl) @@ -341,6 +342,27 @@ function get_twobody_channels(emax::Int,kh,kn,kl,kj,maxsps::Int,jab_max::Int) end end end + # num1b = 0 + # nljs = Vector{Int64}[ ] + # for e = 0:emax + # for n = 0:div(e,2) + # l = e - 2*n + # for j = max(1,2*l-1):2:2*l+1 + # push!(nljs,[n,l,j]) + # end + # end + # end + # for ia = 1:length(nljs) + # oa = nljs[ia] + # for ib = ia+1:length(nljs) + # ob = nljs[ib] + # if oa[2]==ob[2] && oa[3]==ob[3] + # num1b += 1 + # end + # end + # end + # numtot = 2* num1b + num2b + # println("num tot $numtot num1b $num1b num2b $num2b") return infos,izs_ab,nTBME end diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl index 00fe0958..71c0fccc 100644 --- a/src/chiEFTint/nn_sampling.jl +++ b/src/chiEFTint/nn_sampling.jl @@ -12,7 +12,7 @@ function updateLECs!(chiEFTobj,org_dLECs) return nothing end -function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_params="ann_sample_params.jl") +function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_params="ann_sample_params.jl",valencespace="") to = TimerOutput() optimizer = "" MPIcomm = false @@ -30,7 +30,11 @@ function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_p sntf = chiEFTobj.params.fn_tbme hw = chiEFTobj.params.hw emax = chiEFTobj.params.emax - hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) + if valencespace == "" + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) + else + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,valencespace=valencespace,corenuc=corenuc,ref=ref,fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) + end for ch = 1:length(V12mom) V12mom[ch] .= 0.0 V12mom_2n3n[ch] .= 0.0 diff --git a/src/chiEFTint/renorm.jl b/src/chiEFTint/renorm.jl index 52656ba0..b805306c 100644 --- a/src/chiEFTint/renorm.jl +++ b/src/chiEFTint/renorm.jl @@ -156,13 +156,13 @@ function srg_RK4(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to;r_err=1.e-8,a_err=1.e-8, Ho .= Hs RKstep(T,Ho,eta,R,face,ds/6.0,Ht) - Ho .= Hs; BLAS.axpy!(0.5*ds,R,Ho) + Ho .= Hs; axpy!(0.5*ds,R,Ho) RKstep(T,Ho,eta,R,face,ds/3.0,Ht) - Ho .= Hs; BLAS.axpy!(0.5*ds,R,Ho) + Ho .= Hs; axpy!(0.5*ds,R,Ho) RKstep(T,Ho,eta,R,face,ds/3.0,Ht) - Ho .= Hs; BLAS.axpy!(ds,R,Ho) + Ho .= Hs; axpy!(ds,R,Ho) RKstep(T,Ho,eta,R,face,ds/6.0,Ht) Hs .= Ht diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index 27eab50f..adaff8e6 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -643,6 +643,7 @@ function svd_vmom(chiEFTobj::ChiralEFTobject,target_LSJ;pnrank=2,verbose=false,t end end + """ write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int;label="") diff --git a/src/genuine3NF.jl b/src/genuine3NF.jl new file mode 100644 index 00000000..9020eb30 --- /dev/null +++ b/src/genuine3NF.jl @@ -0,0 +1,54 @@ +module genuine3NF + +using AssociatedLegendrePolynomials +using Base.Threads +using Combinatorics +using FLoops +using Glob +using LatinHypercubeSampling +using LaTeXStrings +using LinearAlgebra +using MPI +using Printf +using Random +using StatsBase +using Statistics +using SpecialFunctions +using TimerOutputs +using WignerSymbols + +### ChiEFTint.jl chiEFTint/ +include("chiEFTint/struct_const_io.jl") +include("chiEFTint/dict_LECs.jl") +include("chiEFTint/contact.jl") +include("chiEFTint/pionexchange.jl") +include("chiEFTint/angmom_algebra.jl") +include("chiEFTint/eff3nf.jl") +include("chiEFTint/main_chiEFTint.jl") +include("chiEFTint/calibration.jl") +include("chiEFTint/valence.jl") +include("chiEFTint/renorm.jl") +include("chiEFTint/threebodyforce.jl") +include("chiEFTint/threebody_Jacobi.jl") +include("chiEFTint/threebody_JacobiHO.jl") +include("chiEFTint/threebody_lab.jl") +include("chiEFTint/matter.jl") +include("chiEFTint/nn_sampling.jl") +export make_chiEFTint +export test3NF + +### HartreeFock.jl +include("hartreefock.jl/def_struct.jl") +include("hartreefock.jl/io_input.jl") +include("hartreefock.jl/main.jl") +include("hartreefock.jl/hf_mbpt.jl") +include("hartreefock.jl/operator.jl") +export nuclist +export hf_main + +include("IMSRG.jl/imsrg_util.jl") +end + + + + diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 65cb5d9a..9a504f4f 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -88,8 +88,7 @@ struct chan2bD Chan2b::Vector{chan2b} dict_ch_JPT::Dict{UInt64,VdictCh} dict_ch_idx_from_ket::Dict{UInt64,NTuple{2,Int64}} - #dict_ch_idx_from_ket::Vector{Vector{Dict{UInt64,NTuple{2,Int64}}}} - dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} + dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} end """ @@ -141,7 +140,6 @@ struct `dictTBMEs` contains dictionaries for TBME/monopole struct dictSnt dictTBMEs::Vector{Dict{Vector{Int64},Vector{Float64}}} dictMonopole::Vector{Dict{Vector{Int64},valDictMonopole}} - #dictMonopole::Vector{Dict{NTuple{2,Int64},valDictMonopole}} end @@ -297,7 +295,8 @@ mutable struct `IMSRGobject` - `s::Vector{Float}` current ``s`` and ``ds`` - `smax::Float` maximum ``s`` - `dsmax::Float` maximum ``ds`` -- `maxnormOmega::Float` maximum ||Omega|| +- `maxnormOmega::Float` maximum ||Omega|| for spliting +- `magnusmethod::String` "" or "split" => spliting method, "NS" or "no-split" => w/o spliting - `eta::Operator` generator of IMSRG flow (antihermite Operator) - `Omega::Operator` generator of IMSRG flow (antihermite Operator) - `eta_criterion::Float` ||eta|| to check convergence @@ -312,6 +311,7 @@ mutable struct IMSRGobject smax::Float64 dsmax::Float64 maxnormOmega::Float64 + magnusmethod::String eta::Operator Omega::Operator eta_criterion::Float64 diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index cae51d75..2a8d011a 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -1,6 +1,7 @@ """ hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl") -main function to carry out HF/HFMBPT calculation from snt file + +Main API to carry out HF/HFMBPT or IMSRG calculation from snt file # Arguments - `nucs::Vector{String}` target nuclei - `sntf` path to input interaction file @@ -12,11 +13,11 @@ main function to carry out HF/HFMBPT calculation from snt file - `Operators=String[]` target observables other than Hamiltonian - `is_show=false` to show TimerOutput log (summary of run time and memory allocation) - `doIMSRG=false` to carry out IMSRG/VSIMSRG calculation -- `valencespace=[]` to spacify the valence space (e.g., ["sd-shell"]), if this is not empty, it tries to do vsimsrg calculations +- `valencespace=[]` to spacify the valence space (e.g., "sd-shell" or ["sd-shell"], [[0,1,1,-1],[0,1,3,-1], [0,1,1,1],[0,1,3,1]]), if this is not empty, it tries to perform VS-IMSRG calculations - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,emulator=false) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -72,7 +73,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) if return_obj; return IMSRGobj;end else if "Rp2" in Operators @@ -90,10 +91,10 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show end """ - hf_main_mem(chiEFTobj,nucs,dict_TM,dWS,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core") + hf_main_mem(chiEFTobj,nucs,dict_TM,dWS,to;verbose=false,Operators=String[],valencespace="",corenuc="",ref="core") "without I/O" version of `hf_main` """ -function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,dWS,HFdata,to;verbose=false,Operators=String[],valencespace=[],corenuc="",ref="core",io=stdout) +function hf_main_mem(chiEFTobj::ChiralEFTobject,nucs,dict_TM,dWS,HFdata,to;verbose=false,Operators=String[],valencespace="",corenuc="",ref="core",io=stdout) emax = chiEFTobj.params.emax hw = chiEFTobj.params.hw sntf = chiEFTobj.params.fn_tbme diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index e10ef946..4c7f9f60 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -29,6 +29,7 @@ function aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a,b) end return nothing end + """ aOp1_p_bOp2(Op1::Operator,Op2::Operator,a,b) function to return new Operator = aOp1 + bOp2 @@ -91,7 +92,8 @@ function InitOp(Chan1b,Chan2b) end """ -function to redefine RCM. Note that `non0_ij` for Calculate_RCM assumed to be `false`. + difA_RCM(Op::Operator,Aold,Anew) +Function to redefine RCM. Note that `non0_ij` for Calculate_RCM assumed to be `false`. """ function difA_RCM(Op::Operator,Aold,Anew) for pn = 1:2 @@ -717,7 +719,7 @@ end evaluate charge radii with IMSRG. """ -function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,to;emulator=false,debug_mode=false) +function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to;debug_mode=false) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -740,59 +742,51 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo tmpOp = deepcopy(Op_Rp2);aOp!(tmpOp,0.0) tmpOp2 = deepcopy(Op_Rp2);aOp!(tmpOp2,0.0) Nested = deepcopy(Op_Rp2);aOp!(Nested,0.0) - if emulator - ### function to read ANN Omega(s) bin will be inserted here + + if length(restart_from_files) >= 1 # hf5 files by emulator are specified tOmega = deepcopy(Omega); aOp!(tOmega,0.0) - dict_idx_op_to_flatvec, dict_idx_flatvec_to_op = get_non0omega_idxs(HFobj,Omega) - - # fns = glob("ann_etavec*bin") - # nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) - # fns = ["ann_etavec_s$(strip(num)).bin" for num in nums] - # EtaANN = deepcopy(tOmega); aOp!(EtaANN,0.0) - # ds = 0.5 - # for fn in fns - # aOp!(tOmega,0.0) - # fvec = read_fvec_bin(fn) - # s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1]) - # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - - # aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) - - # aOp!(tOmega,ds) - # BCH_Product(tOmega,EtaANN,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # aOp1_p_bOp2!(tmpOp,EtaANN,1.0,1.0) - - # BCH_Transform(EtaANN,HFobj.H,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # println("eta ENN(s=",@sprintf("%7.3f",s),") = ",tmpOp.zerobody[1]) - # end - - fns = glob("ann_omegavec_emax$(binfo.emax)_$(binfo.nuc.cnuc)_s*bin") - nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) - fns = ["ann_omegavec_emax$(binfo.emax)_$(binfo.nuc.cnuc)_s$(strip(num)).bin" for num in nums] - for fn in fns + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5 = get_non0omega_idxs(HFobj,Omega,Chan2b) + for fn in restart_from_files[1] aOp!(tOmega,0.0) - fvec = read_fvec_bin(fn) - s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1]) + fvec = read_fvec_hdf5(fn) + s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) + aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - - aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) - BCH_Transform(tOmega,HFobj.H,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - println("ENN(s=",@sprintf("%7.3f",s),") = ",tmpOp.zerobody[1]) - end - - # fns = glob("reconst_omegavec_*bin") - # nums = sort([ @sprintf("%6.2f", parse(Float64,split(split(split(fn,"_")[end],"s")[end],".bin")[1])) for fn in fns]) - # fns = ["reconst_omegavec_s$(strip(num)).bin" for num in nums] - - # to calculate Rp2 from Omega^{NN} - if length(fns) > 0 - aOp!(tOmega,0.0) - fvec = read_fvec_bin(fns[end]) - update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) - end + Rpp = tmpOp.zerobody[1] + Rch2_emu = Rpp + Rp2 + N/Z *Rn2 + DF + Rch_emu = sqrt(Rch2_emu) + println("s="*strip(@sprintf("%10.2f",s))*"(Net): point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",@sprintf("%12.6f", Rch_emu)) + aOp!(tOmega,0.0) + + ## remnant for IMSRG-Net ## + # if s == 20.00 + # aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) + # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + # BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # Rpp = tmpOp.zerobody[1] + # Rch2_20 = Rpp + Rp2 + N/Z *Rn2 + DF + # Rch_20 = sqrt(Rch2_20) + # println("s=20(Net): point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",@sprintf("%12.6f", Rch_20)) + # aOp!(tOmega,0.0) + # target_dir = "../imsrg_data/runlog_e$(binfo.emax)_$(inttype)/" + # target_dir = "../../Desktop/imsrg_data/runlog_e$(binfo.emax)_$(inttype)/" + # fn_20 = glob(target_dir * "omega_vec_*$(binfo.nuc.cnuc)_s20.00.h5")[1] + # fvec = read_fvec_hdf5(fn_20) + # aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) + # update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) + # BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + # Rpp = tmpOp.zerobody[1] + # Rch2_20 = Rpp + Rp2 + N/Z *Rn2 + DF + # Rch_20 = sqrt(Rch2_20) + # println("s=20(IMSRG): point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",@sprintf("%12.6f", Rch_20)) + # aOp!(tOmega,0.0) + # end + if fn == restart_from_files[1][end] + aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) + end + + end else tOmega = deepcopy(Omega); aOp!(tOmega,0.0) nwritten = IMSRGobj.n_written_omega[1] @@ -802,7 +796,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) end end - Rpp = tmpOp.zerobody[1] + Rpp = Op_Rp2.zerobody[1] Rch2 = Rpp + Rp2 + N/Z *Rn2 + DF Rch = sqrt(Rch2) println("IMSRG point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",@sprintf("%12.6f", Rch)) From ebaf28fe5d5e2c13ae719b4d2d6d1f8b1fe824ad Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Jun 2023 10:27:03 +0900 Subject: [PATCH 245/269] add HDF5 --- Manifest.toml | 71 ++++++++++++++++++++++++++++++++++++++++----------- Project.toml | 3 ++- 2 files changed, 58 insertions(+), 16 deletions(-) diff --git a/Manifest.toml b/Manifest.toml index b8eb5969..c13b7c1f 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -1,8 +1,8 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.8.5" +julia_version = "1.9.0" manifest_format = "2.0" -project_hash = "78b9442b9e6869709006150b1fde5205224503fc" +project_hash = "75a37764e6eeb8eca4447b92dba9952b3d25bb33" [[deps.Adapt]] deps = ["LinearAlgebra", "Requires"] @@ -10,6 +10,12 @@ git-tree-sha1 = "cc37d689f599e8df4f464b2fa3870ff7db7492ef" uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e" version = "3.6.1" + [deps.Adapt.extensions] + AdaptStaticArraysExt = "StaticArrays" + + [deps.Adapt.weakdeps] + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + [[deps.ArgCheck]] git-tree-sha1 = "a3a402a35a2f7e0b87828ccabbd5ebfbebe356b4" uuid = "dce04be8-c92d-5529-be00-80e4d2c0e197" @@ -67,7 +73,7 @@ version = "4.5.0" [[deps.CompilerSupportLibraries_jll]] deps = ["Artifacts", "Libdl"] uuid = "e66e0078-7015-5450-92f7-15fbd957f2ae" -version = "1.0.1+0" +version = "1.0.2+0" [[deps.CompositionsBase]] git-tree-sha1 = "455419f7e328a1a2493cabc6428d79e951349769" @@ -80,6 +86,14 @@ git-tree-sha1 = "89a9db8d28102b094992472d333674bd1a83ce2a" uuid = "187b0558-2788-49d3-abe0-74a17ed4e7c9" version = "1.5.1" + [deps.ConstructionBase.extensions] + IntervalSetsExt = "IntervalSets" + StaticArraysExt = "StaticArrays" + + [deps.ConstructionBase.weakdeps] + IntervalSets = "8197267c-284f-5f27-9208-e0e47529a953" + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + [[deps.ContextVariablesX]] deps = ["Compat", "Logging", "UUIDs"] git-tree-sha1 = "25cc3803f1030ab855e383129dcd3dc294e322cc" @@ -155,6 +169,18 @@ git-tree-sha1 = "4df9f7e06108728ebf00a0a11edee4b29a482bb2" uuid = "c27321d9-0574-5035-807b-f59d2c89b15c" version = "1.3.0" +[[deps.HDF5]] +deps = ["Compat", "HDF5_jll", "Libdl", "Mmap", "Random", "Requires", "UUIDs"] +git-tree-sha1 = "c73fdc3d9da7700691848b78c61841274076932a" +uuid = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f" +version = "0.16.15" + +[[deps.HDF5_jll]] +deps = ["Artifacts", "JLLWrappers", "LibCURL_jll", "Libdl", "OpenSSL_jll", "Pkg", "Zlib_jll"] +git-tree-sha1 = "4cc2bb72df6ff40b055295fdef6d92955f9dede8" +uuid = "0234f1f7-429e-5d53-9886-15a909be8d59" +version = "1.12.2+2" + [[deps.HalfIntegers]] git-tree-sha1 = "00db638039558e6396b93e2702862d6a884ac50e" uuid = "f0d1745a-41c9-11e9-1dd9-e5d34d218721" @@ -245,7 +271,7 @@ version = "1.10.2+0" uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" [[deps.LinearAlgebra]] -deps = ["Libdl", "libblastrampoline_jll"] +deps = ["Libdl", "OpenBLAS_jll", "libblastrampoline_jll"] uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" [[deps.LogExpFunctions]] @@ -299,7 +325,7 @@ uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" [[deps.MbedTLS_jll]] deps = ["Artifacts", "Libdl"] uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1" -version = "2.28.0+0" +version = "2.28.2+0" [[deps.MicroCollections]] deps = ["BangBang", "InitialValues", "Setfield"] @@ -319,9 +345,12 @@ git-tree-sha1 = "f66bdc5de519e8f8ae43bdc598782d35a25b1272" uuid = "e1d29d7a-bbdc-5cf2-9ac0-f12de2c33e28" version = "1.1.0" +[[deps.Mmap]] +uuid = "a63ad114-7e13-5084-954f-fe012c677804" + [[deps.MozillaCACerts_jll]] uuid = "14a3606d-f60d-562e-9121-12d972cd8159" -version = "2022.2.1" +version = "2022.10.11" [[deps.NameResolution]] deps = ["PrettyPrint"] @@ -336,7 +365,7 @@ version = "1.2.0" [[deps.OpenBLAS_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] uuid = "4536629a-c528-5b80-bd46-f80d51c5b363" -version = "0.3.20+0" +version = "0.3.21+4" [[deps.OpenLibm_jll]] deps = ["Artifacts", "Libdl"] @@ -349,6 +378,12 @@ git-tree-sha1 = "346d6b357a480300ed7854dbc70e746ac52e10fd" uuid = "fe0851c0-eecd-5654-98d4-656369965a5c" version = "4.1.3+3" +[[deps.OpenSSL_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "1aa4b74f80b01c6bc2b89992b861b5f210e665b5" +uuid = "458c3c95-2e84-50aa-8efc-19380b2a3a95" +version = "1.1.21+0" + [[deps.OpenSpecFun_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl", "Pkg"] git-tree-sha1 = "13652491f6856acfd2db29360e1bbcd4565d04f1" @@ -361,9 +396,9 @@ uuid = "bac558e1-5e72-5ebc-8fee-abe8a469f55d" version = "1.4.1" [[deps.Pkg]] -deps = ["Artifacts", "Dates", "Downloads", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"] +deps = ["Artifacts", "Dates", "Downloads", "FileWatching", "LibGit2", "Libdl", "Logging", "Markdown", "Printf", "REPL", "Random", "SHA", "Serialization", "TOML", "Tar", "UUIDs", "p7zip_jll"] uuid = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f" -version = "1.8.0" +version = "1.9.0" [[deps.Preferences]] deps = ["TOML"] @@ -428,7 +463,7 @@ uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" version = "1.1.0" [[deps.SparseArrays]] -deps = ["LinearAlgebra", "Random"] +deps = ["Libdl", "LinearAlgebra", "Random", "Serialization", "SuiteSparse_jll"] uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" [[deps.SpecialFunctions]] @@ -457,6 +492,7 @@ version = "1.4.0" [[deps.Statistics]] deps = ["LinearAlgebra", "SparseArrays"] uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +version = "1.9.0" [[deps.StatsAPI]] deps = ["LinearAlgebra"] @@ -470,10 +506,15 @@ git-tree-sha1 = "d1bf48bfcc554a3761a133fe3a9bb01488e06916" uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" version = "0.33.21" +[[deps.SuiteSparse_jll]] +deps = ["Artifacts", "Libdl", "Pkg", "libblastrampoline_jll"] +uuid = "bea87d4a-7f5b-5778-9afe-8cc45184846c" +version = "5.10.1+6" + [[deps.TOML]] deps = ["Dates"] uuid = "fa267f1f-6049-4f14-aa54-33bafae1ed76" -version = "1.0.0" +version = "1.0.3" [[deps.TableTraits]] deps = ["IteratorInterfaceExtensions"] @@ -490,7 +531,7 @@ version = "1.10.1" [[deps.Tar]] deps = ["ArgTools", "SHA"] uuid = "a4e569a6-e804-4fa4-b0f3-eef7a1d5b13e" -version = "1.10.1" +version = "1.10.0" [[deps.Test]] deps = ["InteractiveUtils", "Logging", "Random", "Serialization"] @@ -524,7 +565,7 @@ version = "2.0.0" [[deps.Zlib_jll]] deps = ["Libdl"] uuid = "83775a58-1f1d-513f-b197-d71354ab007a" -version = "1.2.12+3" +version = "1.2.13+0" [[deps.ZygoteRules]] deps = ["MacroTools"] @@ -533,9 +574,9 @@ uuid = "700de1a5-db45-46bc-99cf-38207098b444" version = "0.2.2" [[deps.libblastrampoline_jll]] -deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] +deps = ["Artifacts", "Libdl"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" -version = "5.1.1+0" +version = "5.7.0+0" [[deps.nghttp2_jll]] deps = ["Artifacts", "Libdl"] diff --git a/Project.toml b/Project.toml index e973b2e9..fbb2e3db 100644 --- a/Project.toml +++ b/Project.toml @@ -1,13 +1,14 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.3.1" +version = "0.3.2" [deps] AssociatedLegendrePolynomials = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" FLoops = "cc61a311-1640-44b5-9fba-1b764f453329" Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" +HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f" LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" LatinHypercubeSampling = "a5e1c1ea-c99a-51d3-a14d-a9a37257b02d" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" From a05f4b99702a42ca637e2e632cb492fbe2ff2f5c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Thu, 8 Jun 2023 12:37:04 +0900 Subject: [PATCH 246/269] compat added --- Project.toml | 1 + 1 file changed, 1 insertion(+) diff --git a/Project.toml b/Project.toml index fbb2e3db..83966c11 100644 --- a/Project.toml +++ b/Project.toml @@ -26,6 +26,7 @@ AssociatedLegendrePolynomials = "1" Combinatorics = "1" FLoops = "0.2" Glob = "1" +HDF5 = "0.16" LaTeXStrings = "1" LatinHypercubeSampling = "1.8" MPI = "0.19, 0.20" From da698ae8bcdaf1a837dc2140c145c95df01d883f Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Fri, 9 Jun 2023 08:49:06 +0900 Subject: [PATCH 247/269] CI.yml fixed --- .github/workflows/CI.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index e255ba41..ae0b9dad 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -35,12 +35,12 @@ jobs: if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-18.04', payload: mpi} + - {version: '1.8', os: 'ubuntu-latest', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -62,12 +62,12 @@ jobs: export PATH=$PATH:/home/runner/.julia/bin mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl build2: - runs-on: 'ubuntu-18.04' + runs-on: 'ubuntu-latest' strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-18.04'} + - {version: '1.8', os: 'ubuntu-latest'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -86,7 +86,7 @@ jobs: commit_message: Update log_sample_script.txt docs: name: Documentation - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From f2a7a0ef98b76ec7d99c145d23ba3b6209eebe51 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 12:08:30 +0900 Subject: [PATCH 248/269] docs and IMSRG-Net stuffs are updated --- docs/Manifest.toml | 1534 +++++++++++++++++++++++++++++++- docs/src/contributing.md | 2 +- docs/src/parameters.md | 2 + src/IMSRG.jl/commutator.jl | 105 +-- src/IMSRG.jl/imsrg_util.jl | 66 +- src/hartreefock.jl/main.jl | 3 +- src/hartreefock.jl/operator.jl | 2 +- 7 files changed, 1551 insertions(+), 163 deletions(-) diff --git a/docs/Manifest.toml b/docs/Manifest.toml index 28345dc9..f6d0ac61 100644 --- a/docs/Manifest.toml +++ b/docs/Manifest.toml @@ -1,24 +1,229 @@ # This file is machine-generated - editing it directly is not advised -julia_version = "1.8.0" +julia_version = "1.9.0" manifest_format = "2.0" -project_hash = "890123780b214903826fcd05197d725b9675b02e" +project_hash = "6f8690925d80085ca63ebd447c9c6fabe7e3acde" [[deps.ANSIColoredPrinters]] git-tree-sha1 = "574baf8110975760d391c710b6341da1afa48d8c" uuid = "a4c015fc-c6ff-483c-b24f-f7ea428134e9" version = "0.0.1" +[[deps.AbstractFFTs]] +deps = ["LinearAlgebra"] +git-tree-sha1 = "16b6dbc4cf7caee4e1e75c49485ec67b667098a0" +uuid = "621f4979-c628-5d54-868e-fcf4e3e8185c" +version = "1.3.1" +weakdeps = ["ChainRulesCore"] + + [deps.AbstractFFTs.extensions] + AbstractFFTsChainRulesCoreExt = "ChainRulesCore" + +[[deps.AbstractTrees]] +git-tree-sha1 = "faa260e4cb5aba097a73fab382dd4b5819d8ec8c" +uuid = "1520ce14-60c1-5f80-bbc7-55ef81b5835c" +version = "0.4.4" + +[[deps.Adapt]] +deps = ["LinearAlgebra", "Requires"] +git-tree-sha1 = "cc37d689f599e8df4f464b2fa3870ff7db7492ef" +uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e" +version = "3.6.1" +weakdeps = ["StaticArrays"] + + [deps.Adapt.extensions] + AdaptStaticArraysExt = "StaticArrays" + +[[deps.ArgCheck]] +git-tree-sha1 = "a3a402a35a2f7e0b87828ccabbd5ebfbebe356b4" +uuid = "dce04be8-c92d-5529-be00-80e4d2c0e197" +version = "2.3.0" + 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"GPUArraysCore", "LinearAlgebra", "Printf"] +git-tree-sha1 = "1a5e1d9941c783b0119897d29f2eb665d876ecf3" +uuid = "0b1a1467-8014-51b9-945f-bf0ae24f4b77" +version = "0.6.0" + +[[deps.LAME_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "f6250b16881adf048549549fba48b1161acdac8c" +uuid = "c1c5ebd0-6772-5130-a774-d5fcae4a789d" +version = "3.100.1+0" + +[[deps.LERC_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "bf36f528eec6634efc60d7ec062008f171071434" +uuid = "88015f11-f218-50d7-93a8-a6af411a945d" +version = "3.0.0+1" + +[[deps.LLVM]] +deps = ["CEnum", "LLVMExtra_jll", "Libdl", "Printf", "Unicode"] +git-tree-sha1 = "a8960cae30b42b66dd41808beb76490519f6f9e2" +uuid = "929cbde3-209d-540e-8aea-75f648917ca0" +version = "5.0.0" + +[[deps.LLVMExtra_jll]] +deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl", "TOML"] +git-tree-sha1 = "09b7505cc0b1cee87e5d4a26eea61d2e1b0dcd35" +uuid = "dad2f222-ce93-54a1-a47d-0025e8a3acab" +version = 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"4af54fe1-eca0-43a8-85a7-787d91b784e3" +[[deps.LeftChildRightSiblingTrees]] +deps = ["AbstractTrees"] +git-tree-sha1 = "fb6803dafae4a5d62ea5cab204b1e657d9737e7f" +uuid = "1d6d02ad-be62-4b6b-8a6d-2f90e265016e" +version = "0.2.0" + +[[deps.LevyArea]] +deps = ["LinearAlgebra", "Random", "SpecialFunctions"] +git-tree-sha1 = "56513a09b8e0ae6485f34401ea9e2f31357958ec" +uuid = "2d8b4e74-eb68-11e8-0fb9-d5eb67b50637" +version = "1.0.0" + [[deps.LibCURL]] deps = ["LibCURL_jll", "MozillaCACerts_jll"] uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21" @@ -181,10 +913,76 @@ version = "1.10.2+0" [[deps.Libdl]] uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" +[[deps.Libffi_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "0b4a5d71f3e5200a7dff793393e09dfc2d874290" +uuid = "e9f186c6-92d2-5b65-8a66-fee21dc1b490" +version = "3.2.2+1" + +[[deps.Libgcrypt_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Libgpg_error_jll", "Pkg"] +git-tree-sha1 = 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"KLU", "Krylov", "KrylovKit", "LinearAlgebra", "Preferences", "RecursiveFactorization", "Reexport", "SciMLBase", "Setfield", "SnoopPrecompile", "SparseArrays", "Sparspak", "SuiteSparse", "UnPack"] +git-tree-sha1 = "960da8a80f9882fb52a5a199e944d3b86f0d2b94" +uuid = "7ed4a6bd-45f5-4d41-b270-4a48e9bafcae" +version = "1.34.1" + + [deps.LinearSolve.extensions] + LinearSolveHYPRE = "HYPRE" + + [deps.LinearSolve.weakdeps] + HYPRE = "b5ffcf37-a2bd-41ab-a3da-4bd9bc8ad771" + [[deps.LogExpFunctions]] deps = ["ChainRulesCore", "ChangesOfVariables", "DocStringExtensions", "InverseFunctions", "IrrationalConstants", "LinearAlgebra"] git-tree-sha1 = "94d9c52ca447e23eac0c0f074effbcd38830deb5" @@ -194,6 +992,34 @@ version = "0.3.18" [[deps.Logging]] uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" +[[deps.LoggingExtras]] +deps = ["Dates", "Logging"] +git-tree-sha1 = "cedb76b37bc5a6c702ade66be44f831fa23c681e" +uuid = "e6f89c97-d47a-5376-807f-9c37f3926c36" +version = "1.0.0" + +[[deps.LoopVectorization]] 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"d8e11817-5142-5d16-987a-aa16d5891078" +version = "0.4.17" + [[deps.MPI]] deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "Pkg", "Random", "Requires", "Serialization", "Sockets"] git-tree-sha1 = "d56a80d8cf8b9dc3050116346b3d83432b1912c0" @@ -212,14 +1038,37 @@ git-tree-sha1 = "49f10d34284610c125421c7a4e6f913e4bc00897" uuid = "3da0fdf6-3ccc-4f1b-acd9-58baa6c99267" version = "0.1.3" +[[deps.MacroTools]] +deps = ["Markdown", "Random"] +git-tree-sha1 = "42324d08725e200c23d4dfb549e0d5d89dede2d2" +uuid = "1914dd2f-81c6-5fcd-8719-6d5c9610ff09" +version = "0.5.10" + +[[deps.ManualMemory]] +git-tree-sha1 = "bcaef4fc7a0cfe2cba636d84cda54b5e4e4ca3cd" +uuid = "d125e4d3-2237-4719-b19c-fa641b8a4667" +version = "0.1.8" + [[deps.Markdown]] deps = ["Base64"] uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" +[[deps.MbedTLS]] +deps = ["Dates", "MbedTLS_jll", "MozillaCACerts_jll", "Random", "Sockets"] +git-tree-sha1 = 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"WignerSymbols"] +deps = ["AssociatedLegendrePolynomials", "BSON", "BenchmarkTools", "CUDA", "Combinatorics", "DifferentialEquations", "FLoops", "FiniteDiff", "GR", "Glob", "HDF5", "JLD", "LaTeXStrings", "LatinHypercubeSampling", "LinearAlgebra", "MPI", "Optim", "Printf", "Random", "SpecialFunctions", "StatProfilerHTML", "Statistics", "StatsBase", "TimerOutputs", "WignerSymbols"] path = ".." uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" -version = "0.1.1" +version = "0.2.7" + +[[deps.OffsetArrays]] +deps = ["Adapt"] +git-tree-sha1 = "82d7c9e310fe55aa54996e6f7f94674e2a38fcb4" +uuid = "6fe1bfb0-de20-5000-8ca7-80f57d26f881" +version = "1.12.9" + +[[deps.Ogg_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "887579a3eb005446d514ab7aeac5d1d027658b8f" +uuid = "e7412a2a-1a6e-54c0-be00-318e2571c051" +version = "1.3.5+1" [[deps.OpenBLAS_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] uuid = "4536629a-c528-5b80-bd46-f80d51c5b363" -version = 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+uuid = "3161d3a3-bdf6-5164-811a-617609db77b4" +version = "1.5.4+0" + +[[deps.ZygoteRules]] +deps = ["ChainRulesCore", "MacroTools"] +git-tree-sha1 = "977aed5d006b840e2e40c0b48984f7463109046d" +uuid = "700de1a5-db45-46bc-99cf-38207098b444" +version = "0.2.3" + +[[deps.libaom_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "3a2ea60308f0996d26f1e5354e10c24e9ef905d4" +uuid = "a4ae2306-e953-59d6-aa16-d00cac43593b" +version = "3.4.0+0" + +[[deps.libass_jll]] +deps = ["Artifacts", "Bzip2_jll", "FreeType2_jll", "FriBidi_jll", "HarfBuzz_jll", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] +git-tree-sha1 = "5982a94fcba20f02f42ace44b9894ee2b140fe47" +uuid = "0ac62f75-1d6f-5e53-bd7c-93b484bb37c0" +version = "0.15.1+0" [[deps.libblastrampoline_jll]] -deps = ["Artifacts", "Libdl", "OpenBLAS_jll"] +deps = ["Artifacts", "Libdl"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" -version = "5.1.1+0" +version = "5.7.0+0" + +[[deps.libfdk_aac_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "daacc84a041563f965be61859a36e17c4e4fcd55" +uuid = "f638f0a6-7fb0-5443-88ba-1cc74229b280" +version = "2.0.2+0" + +[[deps.libpng_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] +git-tree-sha1 = "94d180a6d2b5e55e447e2d27a29ed04fe79eb30c" +uuid = "b53b4c65-9356-5827-b1ea-8c7a1a84506f" +version = "1.6.38+0" + +[[deps.libvorbis_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Ogg_jll", "Pkg"] +git-tree-sha1 = "b910cb81ef3fe6e78bf6acee440bda86fd6ae00c" +uuid = "f27f6e37-5d2b-51aa-960f-b287f2bc3b7a" +version = "1.3.7+1" [[deps.nghttp2_jll]] deps = ["Artifacts", "Libdl"] @@ -423,3 +1907,21 @@ version = "1.48.0+0" deps = ["Artifacts", "Libdl"] uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" version = "17.4.0+0" + +[[deps.x264_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "4fea590b89e6ec504593146bf8b988b2c00922b2" +uuid = "1270edf5-f2f9-52d2-97e9-ab00b5d0237a" +version = "2021.5.5+0" + +[[deps.x265_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "ee567a171cce03570d77ad3a43e90218e38937a9" +uuid = "dfaa095f-4041-5dcd-9319-2fabd8486b76" +version = "3.5.0+0" + +[[deps.xkbcommon_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Wayland_jll", "Wayland_protocols_jll", "Xorg_libxcb_jll", "Xorg_xkeyboard_config_jll"] +git-tree-sha1 = "9ebfc140cc56e8c2156a15ceac2f0302e327ac0a" +uuid = "d8fb68d0-12a3-5cfd-a85a-d49703b185fd" +version = "1.4.1+0" diff --git a/docs/src/contributing.md b/docs/src/contributing.md index 7f837ad5..e69d7911 100644 --- a/docs/src/contributing.md +++ b/docs/src/contributing.md @@ -48,7 +48,7 @@ The current test codes check - MPI and sampling stuffs are runnable !!! note - If you submit a major change to the code, please consider to update the test codes mathing to your modifications. + If you submit a major change to the code, please consider to update the test codes matching to your modifications. ## Reporting bugs by opening a new issue diff --git a/docs/src/parameters.md b/docs/src/parameters.md index ef708906..4fe43828 100644 --- a/docs/src/parameters.md +++ b/docs/src/parameters.md @@ -29,3 +29,5 @@ If you do not specify the optional argument `fn_params`, the pacakege tries to r - `dsmax::Float64` maximum step size for IMSRG flow - `maxnormOmega::Float64` tol for norm of IMSRG generator - `denominatorDelta::Float64` denominator delta for multi-shell interaction + - `BetaCM::Float64` beta for center-of-mass correction + - `magnusamethod::String` specifying IMSRG solver ("" or "split" => multi-step splitting (as a default), "no-split" or "NS"=> no-splitting) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index f7f1251c..cf6231b5 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -67,7 +67,7 @@ returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-6,verbose=false) where Op <:Operator Nested.hermite = true; Nested.antihermite=false Chan2b = Chan2bD.Chan2b p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps @@ -117,109 +117,6 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} return nothing end -# function BCH_Product_acc(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, -# dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-8,verbose=false) where Op <:Operator -# Nested.hermite = true; Nested.antihermite=false -# @timeit to "berfac" berfac = Float64.([-1/2, 1/12, 0.0, -1/720, 0.0, 1/30240, 0.0, -1/120960, 0.0, 5/239500800, -# 0.0, -691/2730/factorial(12), 0.0, 7/6/factorial(14),0.0, -3617/510/factorial(16),0.0,43867/798/factorial(18),0.0,-174611/330/factorial(20), -# 0.0, 854513/138/factorial(big(22)),0.0,-236364091/2730/factorial(big(24)),0.0,8553103/6/factorial(big(26)), 0.0, -23749461029/870/factorial(big(28))] -# ) -# Chan2b = Chan2bD.Chan2b -# p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps -# ## clear old history -# aOp!(Z,0.0); aOp!(tmpOp,0.0); aOp!(Nested,0.0) -# ## comm0 term: X+Y -> Z -# Ncomm = 0 -# aOp1_p_bOp2_Op3!(X,Y,Z,1.0,1.0,0.0) - -# max_k = 3 -# # X,Y term -# if max_k >= 1 -# OpCommutator!(X,Y,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(Nested,Z,0.5,1.0) - -# XY = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) -# YX = aOp1_p_bOp2(Nested,tmpOp,-1.0,0.0) - -# if max_k >= 2 -# aOp!(tmpOp,0.0) -# OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(X,XY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) -# XXY = deepcopy(tmpOp) - -# aOp!(tmpOp,0.0) -# OpCommutator!(Y,YX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) -# YYX = deepcopy(tmpOp) -# if max_k >= 3 -# aOp!(tmpOp,0.0) -# OpCommutator!(Y,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,-1/24,1.0) -# YXXY = deepcopy(tmpOp) -# norm_YXXY = getNorm(YXXY,p_sps,n_sps,Chan2b) -# aOp!(tmpOp,0.0); OpCommutator!(X,XXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# XXXY = deepcopy(tmpOp) -# norm_XXXY = getNorm(XXXY,p_sps,n_sps,Chan2b) - -# aOp!(tmpOp,0.0); OpCommutator!(X,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# XYYX = deepcopy(tmpOp) -# norm_XYYX = getNorm(XYYX,p_sps,n_sps,Chan2b) - -# aOp!(tmpOp,0.0); OpCommutator!(Y,YYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# YYYX = deepcopy(tmpOp) -# norm_YYYX = getNorm(YYYX,p_sps,n_sps,Chan2b) - -# #println("norm YXXY $norm_YXXY XXXY $norm_XXXY XYYX $norm_XYYX YYYX $norm_YYYX") - -# if max_k >= 4 - -# aOp!(tmpOp,0.0) -# OpCommutator!(Y,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,-1/720,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(X,YYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(Y,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,1/360,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(Y,XYYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) - -# aOp!(tmpOp,0.0) -# OpCommutator!(X,XXXY,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# aOp1_p_bOp2!(tmpOp,Z,-1/120,1.0) - -# # aOp!(tmpOp,0.0) -# # OpCommutator!(X,YXYX,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) -# # aOp1_p_bOp2!(tmpOp,Z,1/120,1.0) - - -# end -# end -# end -# end - - -# ### update norms for Omega(s+1) -# ncomm[1] += 8 -# norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) -# norms[2] = getNorm2b(Z.twobody,Chan2b) -# return nothing -# end - - """ BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index f4491fdb..c0cb3486 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -6,20 +6,22 @@ - `Chan1b::chan1b` struct for one-body stuffs - `Chan2bD::chan2bD` struct for two-body stuffs (e.g., dict to get idx from JPT) - `HFobj::HamiltonianNormalOrdered` struct HNO, which includes info. of HF solution (HF energy, occupation, f,Gamma,...) -- `dictMono::Dict` dictionary to get Vmonopole +- `dictsnt::Dict` dictionary to get Vmonopole - `dWS` dictionary of preallocated wigner-symbols - `valencespace` to specify valence space - `Operators::Vector{String}` non-Hamiltonian operators +- `MatOp`::Matrix{Float64} intermediate matrix used in IMSRG methods - `to` TimerOutput object to measure runtime&memory allocations # Optional Arguments - `core_generator_type` only the "atan" is available - `valence_generator_type` only the "shell-model-atan" is available -- `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling -- `debugmode::Int` 2: sample HF/IMSRG files +- `fn_params::String` file name like "optional_parameters.jl" +- `Hsample::Bool` if true, Omega and Eta vectors are sampled in hdf5 format +- `restart_from_files` if length(restart_from_files) >= 1, IMSRG flow is restarted from the specified files. Note that multistep IMSRG flow is not supported yet. """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,dWS,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2,Hsample=false,restart_from_files=String[]) + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[]&&valencespace!="",true,false) update_core_in_sps!(binfo,HFobj) @@ -31,7 +33,7 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) if length(restart_from_files) >= 1; IMSRGobj.smax = 0.5;end - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;Hsample=Hsample,restart_from_files=restart_from_files) if vsIMSRG && length(restart_from_files) == 0 IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true,Hsample=Hsample) effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) @@ -52,28 +54,26 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt end if length(restart_from_files) >= 1 - println("cZ $(binfo.nuc.cZ) Z $(binfo.nuc.Z) cN $(binfo.nuc.cN) N $(binfo.nuc.N)") - if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N - println("normal ordering...") - getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) - println("onebody@1 ", IMSRGobj.H.onebody[1][1,:]) - set_sps_to_core!(binfo,HFobj) - getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;OpeqH=true) - println("onebody@2 ", IMSRGobj.H.onebody[1][1,:]) - for Op in effOps - set_sps_to_modelspace!(binfo,HFobj) - getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;undo=true,OpeqH=false) - set_sps_to_core!(binfo,HFobj) - getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;OpeqH=false) + for (nth,fn) in enumerate(restart_from_files[1]) + aOp!(Omega,0.0) + fvec = read_fvec_hdf5(fn) + s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + println("En(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + if valenceflow & length(restart_from_files) >=2 + if length(restart_from_files[2]) >=1 + Hcopy = deepcopy(tmpOp) + fn = restart_from_files[2][nth] + fvec = read_fvec_hdf5(fn) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + end end end - write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace) end - - # emulator - # if length(restart_from_files) > 0 - # flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) - # end return IMSRGobj end @@ -613,7 +613,7 @@ function get_lookup_ketJT(i::Int64,j::Int64,ji::Int64,jj::Int64,J::Int64,Tz::Int end function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, + core_generator,valence_generator,to;valenceflow=false,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, restart_from_files=String[]) Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm @@ -753,7 +753,7 @@ end function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to, - dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5;debug_mode=true) + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) if !Hsample; return nothing;end magnusmethod = IMSRGobj.magnusmethod #splitting = ifelse((magnusmethod!="" && magnusmethod!="split"),true,false) @@ -956,20 +956,6 @@ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, return true end -function debug_print(debugmode,Hs,Omega,eta,label;ch=1) - if debugmode == 2 - label *= ";ch1" - print_vec("Omega($label ,ch=$ch) \t",Omega.twobody[ch][1,:]) - print_vec("Eta($label ,ch=$ch) \t",eta.twobody[ch][1,:]) - elseif debugmode == 1 - println("proton 1b($label):") - for i=1:size(Hs.onebody[1])[1] - print_vec("",Hs.onebody[1][i,:]) - end - end - return nothing -end - """ Gethhph(kets,sps) diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 2a8d011a..1180d38c 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -1,5 +1,5 @@ """ - hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl") + hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) Main API to carry out HF/HFMBPT or IMSRG calculation from snt file # Arguments @@ -16,6 +16,7 @@ Main API to carry out HF/HFMBPT or IMSRG calculation from snt file - `valencespace=[]` to spacify the valence space (e.g., "sd-shell" or ["sd-shell"], [[0,1,1,-1],[0,1,3,-1], [0,1,1,1],[0,1,3,1]]), if this is not empty, it tries to perform VS-IMSRG calculations - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported +- `restart_from_files=String[]` to start IMSRG flow from Omega files (in hdf5 fmt) """ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) @assert isfile(sntf) "sntf:$sntf is not found!" diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 4c7f9f60..25b286a5 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -719,7 +719,7 @@ end evaluate charge radii with IMSRG. """ -function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to;debug_mode=false) +function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N From 2ded787bccb11deafed8da990df4a8a856d7b42c Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 12:09:22 +0900 Subject: [PATCH 249/269] v0.3.2=>v0.3.3 --- Project.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Project.toml b/Project.toml index 83966c11..a192f88a 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.3.2" +version = "0.3.3" [deps] AssociatedLegendrePolynomials = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" From a4e102f1c91ca6ba6031d7222fe29f973fb2abee Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 12:16:39 +0900 Subject: [PATCH 250/269] removed unused function --- src/chiEFTint/nn_sampling.jl | 4 ++-- src/hartreefock.jl/main.jl | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl index 71c0fccc..54f3a26e 100644 --- a/src/chiEFTint/nn_sampling.jl +++ b/src/chiEFTint/nn_sampling.jl @@ -31,9 +31,9 @@ function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_p hw = chiEFTobj.params.hw emax = chiEFTobj.params.emax if valencespace == "" - hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,Hsample=true,Operators=["Rp2"]) else - hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,valencespace=valencespace,corenuc=corenuc,ref=ref,fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,valencespace=valencespace,corenuc=corenuc,ref=ref,fn_params=fn_params,Hsample=true,Operators=["Rp2"]) end for ch = 1:length(V12mom) V12mom[ch] .= 0.0 diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 1180d38c..5c7c74a5 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -1,5 +1,5 @@ """ - hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) + hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) Main API to carry out HF/HFMBPT or IMSRG calculation from snt file # Arguments @@ -18,7 +18,7 @@ Main API to carry out HF/HFMBPT or IMSRG calculation from snt file - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported - `restart_from_files=String[]` to start IMSRG flow from Omega files (in hdf5 fmt) """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -74,7 +74,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,Hsample=Hsample,restart_from_files=restart_from_files) if return_obj; return IMSRGobj;end else if "Rp2" in Operators From e0ff2074684a16a88e05e1ff0a12550ebcd1dc4e Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 12:26:46 +0900 Subject: [PATCH 251/269] tol is set to original one --- src/IMSRG.jl/commutator.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index cf6231b5..d224fd1f 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -67,7 +67,7 @@ returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-6,verbose=false) where Op <:Operator + dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator Nested.hermite = true; Nested.antihermite=false Chan2b = Chan2bD.Chan2b p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps From 070138ca3b08f75728404efefda171203f858437 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 13:25:41 +0900 Subject: [PATCH 252/269] CI fixed --- .github/workflows/CI.yml | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index ae0b9dad..65a7c296 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,6 +2,7 @@ name: CI on: push: branches: + - dev - develop tags: '*' exclude: "log_sample_script.txt" @@ -35,12 +36,12 @@ jobs: if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: - runs-on: ubuntu-latest + runs-on: ubuntu-18.04 strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-latest', payload: mpi} + - {version: '1.8', os: 'ubuntu-18.04', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -62,12 +63,12 @@ jobs: export PATH=$PATH:/home/runner/.julia/bin mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl build2: - runs-on: 'ubuntu-latest' + runs-on: 'ubuntu-18.04' strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-latest'} + - {version: '1.8', os: 'ubuntu-18.04'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -86,7 +87,7 @@ jobs: commit_message: Update log_sample_script.txt docs: name: Documentation - runs-on: ubuntu-latest + runs-on: ubuntu-18.04 steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 11e10e6b45b3eee90180a17bd8587f8f33f805de Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 13:29:23 +0900 Subject: [PATCH 253/269] CI fixed --- .github/workflows/CI.yml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 65a7c296..1713b888 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -36,12 +36,12 @@ jobs: if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-18.04', payload: mpi} + - {version: '1.8', os: 'ubuntu-latest', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: @@ -63,12 +63,12 @@ jobs: export PATH=$PATH:/home/runner/.julia/bin mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl build2: - runs-on: 'ubuntu-18.04' + runs-on: 'ubuntu-latest' strategy: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-18.04'} + - {version: '1.8', os: 'ubuntu-latest'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -87,7 +87,7 @@ jobs: commit_message: Update log_sample_script.txt docs: name: Documentation - runs-on: ubuntu-18.04 + runs-on: ubuntu-latest steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 733b2bbca7e4cfa5d03436a1269eaa81737bacbb Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 13:49:38 +0900 Subject: [PATCH 254/269] modified emulator part --- Project.toml | 2 +- src/IMSRG.jl/imsrg_util.jl | 60 +++++++++----------------------------- 2 files changed, 14 insertions(+), 48 deletions(-) diff --git a/Project.toml b/Project.toml index a192f88a..d4214409 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.3.3" +version = "0.3.4" [deps] AssociatedLegendrePolynomials = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index c0cb3486..e39595f6 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -30,7 +30,7 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt Chan2b = Chan2bD.Chan2b init_dictMonopole!(dictMono,Chan2b) - IMSRGobj = init_IMSRGobject(HFobj,fn_params) + IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) if length(restart_from_files) >= 1; IMSRGobj.smax = 0.5;end IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;Hsample=Hsample,restart_from_files=restart_from_files) @@ -52,28 +52,6 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt else flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) end - - if length(restart_from_files) >= 1 - for (nth,fn) in enumerate(restart_from_files[1]) - aOp!(Omega,0.0) - fvec = read_fvec_hdf5(fn) - s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) - update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) - BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) - println("En(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) - if valenceflow & length(restart_from_files) >=2 - if length(restart_from_files[2]) >=1 - Hcopy = deepcopy(tmpOp) - fn = restart_from_files[2][nth] - fvec = read_fvec_hdf5(fn) - update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) - BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) - end - end - end - end return IMSRGobj end @@ -708,33 +686,21 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR if length(restart_from_files) >= 1 for (nth,fn) in enumerate(restart_from_files[1]) aOp!(Omega,0.0) - fvec = read_fvec_hdf5(fn) + fvec = read_fvec_hdf5(fn) s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - println("IMSRG from file $fn") - println("En(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) - if length(restart_from_files) == 2 - Hcopy = deepcopy(tmpOp) - - # to check - # nw = 2 - # read_omega_bin!(binfo,Chan2b,nw,Omega;fn="vsrunlog_e4_em500/Omega_82794O18_2.bin") - # println("Onebody from Omega ", Omega.onebody[1][1,:]) - # s = parse(Float64,split(split(fn,"_s")[end],".h5")[1]) - # BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - # println("p1b=> ", tmpOp.onebody[1][1,:]) - # - - fn = restart_from_files[2][nth] - fvec = read_fvec_hdf5(fn) - update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) - println("Onebody from fvecENN ", Omega.onebody[1][1,:]) - BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - println("p1b=> ", tmpOp.onebody[1][1,:]) - - println("VSIMSRG from file $fn \nEn(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) - aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + println("Eemu(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + if length(restart_from_files) >=2 + if length(restart_from_files[2]) >=1 + Hcopy = deepcopy(tmpOp) + fn = restart_from_files[2][nth] + fvec = read_fvec_hdf5(fn) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) + end end end end From 5a0b43db85ab80d96ea88edd35f191136ac06fd7 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 14 Jun 2023 04:55:00 +0000 Subject: [PATCH 255/269] Update log_sample_script.txt --- example/log_sample_script.txt | 393 ++++++++++++++++++++++++---------- 1 file changed, 282 insertions(+), 111 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 1a593ed7..6fc258a0 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,121 +1,292 @@ -size of dWS (jmax 9 e2max 8 J12max 9 Nnmax 20): - dtri 4.46 MB dcgm0 1.11 MB d6j_int 4.46 MB d6j_lj 0.28 MB +size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): + dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB -size of dWS (jmax 9 e2max 8 J12max 9 Nnmax 20): - dtri 4.46 MB dcgm0 1.11 MB d6j_int 4.46 MB d6j_lj 0.28 MB +size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): + dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB -target: O16 Ref. => Z=8 N=8 E: -136.1336 = E1b 353.97 + E2b -490.10 ( -56.25 -358.95 -74.90) -EMP2 -33.44661 1b -0.000 pp -2.747 pn -27.662 nn -3.037 -EMP3 -2.71877 pp -2.836 hh -3.255 ph 3.373 -E_HF -136.13359 E_MBPT(3) = -172.2990 Eexp: -127.619 +target: O16 Ref. => Z=8 N=8 E: -132.9506 = E1b 363.70 + E2b -496.65 ( -55.16 -367.32 -74.18) +EMP2 -23.70628 1b -0.000 pp -1.437 pn -20.815 nn -1.454 +EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 +E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -136.13359383 0.000000e+00 0.000000e+00 1.545377e-16 1.819642e+00 0 0 - 1 0.500 -161.95398842 7.726887e-17 9.098212e-01 1.790484e-02 8.880241e-01 8 0 - 2 1.000 -169.00392847 8.952418e-03 4.440121e-01 1.878743e-02 5.269968e-01 15 1 - 3 1.500 -171.55271847 9.393713e-03 2.634984e-01 1.677310e-02 3.391104e-01 21 2 - 4 2.000 -172.61610272 8.386548e-03 1.695552e-01 1.454594e-02 2.298204e-01 27 3 - 5 2.500 -173.10689355 1.556802e-02 2.838896e-01 1.252511e-02 1.615441e-01 34 3 - 6 3.000 -173.35065303 6.262555e-03 8.077207e-02 1.070578e-02 1.165864e-01 39 4 - 7 3.500 -173.47831475 1.158339e-02 1.389003e-01 9.059899e-03 8.580998e-02 44 4 - 8 4.000 -173.54781386 1.604860e-02 1.814693e-01 7.584989e-03 6.410602e-02 50 4 - 9 4.500 -173.58674948 1.975296e-02 2.130604e-01 6.285549e-03 4.844386e-02 56 4 - 10 5.000 -173.60903911 2.279433e-02 2.367472e-01 5.161444e-03 3.693570e-02 62 4 - 11 5.500 -173.62201296 2.526857e-02 2.546522e-01 4.205150e-03 2.835796e-02 68 4 - 12 6.000 -173.62965217 2.102575e-03 1.417898e-02 3.399579e-03 2.188572e-02 72 5 - 13 6.500 -173.63419707 3.801145e-03 2.511537e-02 2.732974e-03 1.696243e-02 76 5 - 14 7.000 -173.63692238 5.164902e-03 3.358265e-02 2.186786e-03 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2.048602e-06 6.783469e-06 953 4 + 150 75.000 -156.82112051 1.062626e-02 3.502156e-02 1.940174e-06 6.424440e-06 959 4 + 151 75.500 -156.82112051 1.062723e-02 3.502477e-02 1.837486e-06 6.084413e-06 965 4 + 152 76.000 -156.82112051 1.062815e-02 3.502781e-02 1.740232e-06 5.762383e-06 971 4 + 153 76.500 -156.82112051 1.062902e-02 3.503070e-02 1.648126e-06 5.457397e-06 977 4 + 154 77.000 -156.82112051 1.062985e-02 3.503342e-02 1.560895e-06 5.168553e-06 983 4 + 155 77.500 -156.82112051 1.063063e-02 3.503601e-02 1.478281e-06 4.894996e-06 989 4 + 156 78.000 -156.82112051 1.063137e-02 3.503846e-02 1.400039e-06 4.635918e-06 995 4 + 157 78.500 -156.82112051 1.063207e-02 3.504077e-02 1.325938e-06 4.390552e-06 1001 4 + 158 79.000 -156.82112051 1.063273e-02 3.504297e-02 1.255760e-06 4.158172e-06 1007 4 + 159 79.500 -156.82112051 1.063336e-02 3.504505e-02 1.189295e-06 3.938092e-06 1013 4 + 160 80.000 -156.82112051 1.063395e-02 3.504702e-02 1.126349e-06 3.729660e-06 1019 4 + 161 80.500 -156.82112051 1.063452e-02 3.504888e-02 1.066734e-06 3.532259e-06 1025 4 + 162 81.000 -156.82112051 1.063505e-02 3.505065e-02 1.010275e-06 3.345306e-06 1031 4 + 163 81.500 -156.82112051 1.063555e-02 3.505232e-02 9.568032e-07 3.168249e-06 1037 4 + 164 82.000 -156.82112051 1.063603e-02 3.505390e-02 9.061620e-07 3.000562e-06 1043 4 + 165 82.500 -156.82112051 1.063648e-02 3.505540e-02 8.582011e-07 2.841750e-06 1049 4 + 166 83.000 -156.82112051 1.063691e-02 3.505683e-02 8.127787e-07 2.691344e-06 1055 4 + 167 83.500 -156.82112051 1.063732e-02 3.505817e-02 7.697603e-07 2.548899e-06 1061 4 + 168 84.000 -156.82112051 1.063771e-02 3.505945e-02 7.290189e-07 2.413992e-06 1067 4 + 169 84.500 -156.82112051 1.063807e-02 3.506065e-02 6.904337e-07 2.286226e-06 1073 4 + 170 85.000 -156.82112051 1.063841e-02 3.506180e-02 6.538908e-07 2.165222e-06 1079 4 + 171 85.500 -156.82112051 1.063874e-02 3.506288e-02 6.192820e-07 2.050623e-06 1085 4 + 172 86.000 -156.82112051 1.063905e-02 3.506390e-02 5.865050e-07 1.942089e-06 1091 4 + 173 86.500 -156.82112051 1.063934e-02 3.506487e-02 5.554627e-07 1.839299e-06 1097 4 + 174 87.000 -156.82112051 1.063962e-02 3.506579e-02 5.260635e-07 1.741950e-06 1103 4 + 175 87.500 -156.82112051 1.063989e-02 3.506667e-02 4.982203e-07 1.649753e-06 1109 4 + 176 88.000 -156.82112051 1.064013e-02 3.506749e-02 4.718507e-07 1.562436e-06 1115 4 + 177 88.500 -156.82112051 1.064037e-02 3.506827e-02 4.468768e-07 1.479741e-06 1121 4 + 178 89.000 -156.82112051 1.064059e-02 3.506901e-02 4.232248e-07 1.401422e-06 1127 4 + 179 89.500 -156.82112051 1.064081e-02 3.506971e-02 4.008245e-07 1.327248e-06 1133 4 + 180 90.000 -156.82112051 1.064101e-02 3.507038e-02 3.796099e-07 1.257000e-06 1139 4 + 181 90.500 -156.82112051 1.064120e-02 3.507100e-02 3.595181e-07 1.190471e-06 1145 4 + 182 91.000 -156.82112051 1.064138e-02 3.507160e-02 3.404897e-07 1.127462e-06 1151 4 + 183 91.500 -156.82112051 1.064155e-02 3.507216e-02 3.224685e-07 1.067789e-06 1157 4 + 184 92.000 -156.82112051 1.064171e-02 3.507270e-02 3.054010e-07 1.011273e-06 1163 4 + 185 92.500 -156.82112051 1.064186e-02 3.507320e-02 2.892369e-07 9.577492e-07 1169 4 + 186 93.000 -156.82112051 1.064200e-02 3.507368e-02 2.739283e-07 9.070580e-07 1175 4 Starting VS-IMSRG flow step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 27.000 -173.64113260 0.000000e+00 0.000000e+00 3.175962e-01 7.600518e+00 278 6 - 1 27.500 -173.64113260 1.587981e-01 3.800259e+00 1.901823e-01 3.509875e+00 289 6 - 2 28.000 -173.64113260 9.509116e-02 1.754938e+00 2.480042e-01 1.876165e+00 297 7 - 3 28.500 -173.64113260 1.240021e-01 9.380824e-01 2.086771e-01 1.062829e+00 304 8 - 4 29.000 -173.64113260 1.043385e-01 5.314146e-01 1.545414e-01 6.268972e-01 310 9 - 5 29.500 -173.64113260 7.727071e-02 3.134486e-01 1.082431e-01 3.820843e-01 316 10 - 6 30.000 -173.64113260 5.412154e-02 1.910422e-01 7.369384e-02 2.392149e-01 321 11 - 7 30.500 -173.64113260 9.096677e-02 3.101614e-01 4.939673e-02 1.530251e-01 328 11 - 8 31.000 -173.64113260 2.469837e-02 7.651256e-02 3.281676e-02 9.955931e-02 333 12 - 9 31.500 -173.64113260 4.110579e-02 1.261587e-01 2.168864e-02 6.564024e-02 338 12 - 10 32.000 -173.64113260 5.194782e-02 1.587186e-01 1.429020e-02 4.373873e-02 343 12 - 11 32.500 -173.64113260 5.908935e-02 1.802482e-01 9.398808e-03 2.940048e-02 348 12 - 12 33.000 -173.64113260 6.378419e-02 1.945764e-01 6.175645e-03 1.991021e-02 353 12 - 13 33.500 -173.64113260 6.686687e-02 2.041624e-01 4.055927e-03 1.357208e-02 358 12 - 14 34.000 -173.64113260 6.888949e-02 2.106047e-01 2.663452e-03 9.306656e-03 363 12 - 15 34.500 -173.64113260 7.021600e-02 2.149513e-01 1.749242e-03 6.416703e-03 368 12 - 16 35.000 -173.64113260 7.108575e-02 2.178947e-01 1.149159e-03 4.446629e-03 373 12 - 17 35.500 -173.64113260 7.165596e-02 2.198944e-01 7.552551e-04 3.095975e-03 378 12 - 18 36.000 -173.64113260 7.202977e-02 2.212574e-01 4.966339e-04 2.165038e-03 383 12 - 19 36.500 -173.64113260 7.227483e-02 2.221891e-01 3.267741e-04 1.520164e-03 388 12 - 20 37.000 -173.64113260 7.243550e-02 2.228280e-01 2.151607e-04 1.071344e-03 393 12 - 21 37.500 -173.64113260 7.254084e-02 2.232672e-01 1.417801e-04 7.576000e-04 398 12 - 22 38.000 -173.64113260 7.260991e-02 2.235700e-01 9.350542e-05 5.373850e-04 403 12 - 23 38.500 -173.64113260 7.265520e-02 2.237794e-01 6.172482e-05 3.822384e-04 408 12 - 24 39.000 -173.64113260 7.268490e-02 2.239244e-01 4.078664e-05 2.725605e-04 413 12 - 25 39.500 -173.64113260 7.270438e-02 2.240252e-01 2.698026e-05 1.947858e-04 418 12 - 26 40.000 -173.64113260 7.271715e-02 2.240954e-01 1.786825e-05 1.394806e-04 423 12 - 27 40.500 -173.64113260 7.272552e-02 2.241444e-01 1.184857e-05 1.000550e-04 428 12 - 28 41.000 -173.64113260 7.273101e-02 2.241787e-01 7.867594e-06 7.188699e-05 433 12 - 29 41.500 -173.64113260 7.273461e-02 2.242028e-01 5.231871e-06 5.172205e-05 438 12 - 30 42.000 -173.64113260 7.273696e-02 2.242197e-01 3.484678e-06 3.726079e-05 443 12 - 31 42.500 -173.64113260 7.273851e-02 2.242315e-01 2.324954e-06 2.687356e-05 448 12 - 32 43.000 -173.64113260 7.273952e-02 2.242399e-01 1.554073e-06 1.940211e-05 453 12 - 33 43.500 -173.64113260 7.274018e-02 2.242458e-01 1.040872e-06 1.402115e-05 458 12 - 34 44.000 -173.64113260 7.274061e-02 2.242500e-01 6.986480e-07 1.014137e-05 463 12 - 35 44.500 -173.64113260 7.274089e-02 2.242530e-01 4.700279e-07 7.341086e-06 468 12 - 36 45.000 -173.64113260 7.274107e-02 2.242551e-01 3.170029e-07 5.318038e-06 473 12 - 37 45.500 -173.64113260 7.274119e-02 2.242566e-01 2.143620e-07 3.855237e-06 478 12 - 38 46.000 -173.64113260 7.274127e-02 2.242577e-01 1.453602e-07 2.796687e-06 483 12 - 39 46.500 -173.64113260 7.274132e-02 2.242584e-01 9.886011e-08 2.030100e-06 488 12 - 40 47.000 -173.64113260 7.274135e-02 2.242590e-01 6.744252e-08 1.474558e-06 493 12 - 41 47.500 -173.64113260 7.274137e-02 2.242594e-01 4.615669e-08 1.071690e-06 498 12 - 42 48.000 -173.64113260 7.274138e-02 2.242596e-01 3.169309e-08 7.793521e-07 503 12 + 0 93.000 -156.82112051 0.000000e+00 0.000000e+00 3.229158e-01 6.378179e+00 1175 5 + 1 93.500 -156.82112051 1.614579e-01 3.189090e+00 9.227151e-02 2.761175e+00 1185 5 + 2 94.000 -156.82112051 4.613575e-02 1.380588e+00 1.389716e-01 1.441046e+00 1193 6 + 3 94.500 -156.82112051 6.948582e-02 7.205232e-01 1.184896e-01 8.269515e-01 1201 7 + 4 95.000 -156.82112051 5.924480e-02 4.134758e-01 8.893113e-02 5.161785e-01 1208 8 + 5 95.500 -156.82112051 4.446556e-02 2.580892e-01 6.482493e-02 3.480325e-01 1215 9 + 6 96.000 -156.82112051 3.241246e-02 1.740163e-01 4.762813e-02 2.502454e-01 1221 10 + 7 96.500 -156.82112051 5.621124e-02 2.977482e-01 3.579587e-02 1.888736e-01 1229 10 + 8 97.000 -156.82112051 1.789794e-02 9.443679e-02 2.761892e-02 1.475082e-01 1235 11 + 9 97.500 -156.82112051 3.169891e-02 1.677967e-01 2.182843e-02 1.179198e-01 1241 11 + 10 98.000 -156.82112051 4.259421e-02 2.259722e-01 1.759313e-02 9.577239e-02 1247 11 + 11 98.500 -156.82112051 5.136303e-02 2.728047e-01 1.439169e-02 7.863840e-02 1254 11 + 12 99.000 -156.82112051 7.195846e-03 3.931920e-02 1.189991e-02 6.506699e-02 1259 12 + 13 99.500 -156.82112051 1.314460e-02 7.181908e-02 9.914422e-03 5.413659e-02 1265 12 + 14 100.000 -156.82112051 1.809915e-02 9.881703e-02 8.303855e-03 4.522856e-02 1271 12 + 15 100.500 -156.82112051 2.224708e-02 1.213313e-01 6.980349e-03 3.790600e-02 1277 12 + 16 101.000 -156.82112051 2.573216e-02 1.401637e-01 5.882715e-03 3.184809e-02 1283 12 + 17 101.500 -156.82112051 2.866758e-02 1.559548e-01 4.966578e-03 2.681195e-02 1289 12 + 18 102.000 -156.82112051 3.114431e-02 1.692216e-01 4.198543e-03 2.260932e-02 1295 12 + 19 102.500 -156.82112051 3.323662e-02 1.803857e-01 3.552696e-03 1.909163e-02 1301 12 + 20 103.000 -156.82112051 3.500574e-02 1.897928e-01 3.008432e-03 1.614001e-02 1307 12 + 21 103.500 -156.82112051 3.650263e-02 1.977283e-01 2.549069e-03 1.365835e-02 1313 12 + 22 104.000 -156.82112051 3.776984e-02 2.044287e-01 2.160925e-03 1.156828e-02 1319 12 + 23 104.500 -156.82112051 3.884307e-02 2.100906e-01 1.832674e-03 9.805459e-03 1325 12 + 24 105.000 -156.82112051 3.975235e-02 2.148784e-01 1.554884e-03 8.316818e-03 1331 12 + 25 105.500 -156.82112051 4.052298e-02 2.189293e-01 1.319662e-03 7.058360e-03 1337 12 + 26 106.000 -156.82112051 4.117629e-02 2.223586e-01 1.120388e-03 5.993494e-03 1343 12 + 27 106.500 -156.82112051 4.173029e-02 2.252629e-01 9.514930e-04 5.091694e-03 1349 12 + 28 107.000 -156.82112051 4.220019e-02 2.277237e-01 8.082886e-04 4.327428e-03 1356 12 + 29 107.500 -156.82112051 4.259886e-02 2.298095e-01 6.868218e-04 3.679298e-03 1363 12 + 30 108.000 -156.82112051 4.293716e-02 2.315779e-01 5.837569e-04 3.129333e-03 1370 12 + 31 108.500 -156.82112051 4.322431e-02 2.330777e-01 4.962771e-04 2.662418e-03 1377 12 + 32 109.000 -156.82112051 4.346809e-02 2.343501e-01 4.220026e-04 2.265824e-03 1384 12 + 33 109.500 -156.82112051 4.367510e-02 2.354298e-01 3.589212e-04 1.928813e-03 1391 12 + 34 110.000 -156.82112051 4.385091e-02 2.363463e-01 3.053310e-04 1.642322e-03 1398 12 + 35 110.500 -156.82112051 4.400025e-02 2.371243e-01 2.597919e-04 1.398690e-03 1405 12 + 36 111.000 -156.82112051 4.412714e-02 2.377850e-01 2.210844e-04 1.191437e-03 1412 12 + 37 111.500 -156.82112051 4.423496e-02 2.383462e-01 1.881759e-04 1.015080e-03 1419 12 + 38 112.000 -156.82112051 4.432660e-02 2.388229e-01 1.601912e-04 8.649718e-04 1426 12 + 39 112.500 -156.82112051 4.440450e-02 2.392279e-01 1.363885e-04 7.371735e-04 1433 12 + 40 113.000 -156.82112051 4.447072e-02 2.395721e-01 1.161388e-04 6.283445e-04 1440 12 + 41 113.500 -156.82112051 4.452704e-02 2.398646e-01 9.890843e-05 5.356499e-04 1447 12 + 42 114.000 -156.82112051 4.457493e-02 2.401133e-01 8.424462e-05 4.566827e-04 1454 12 + 43 114.500 -156.82112051 4.461566e-02 2.403247e-01 7.176295e-05 3.893980e-04 1461 12 + 44 115.000 -156.82112051 4.465031e-02 2.405045e-01 6.113702e-05 3.320584e-04 1468 12 + 45 115.500 -156.82112051 4.467979e-02 2.406573e-01 5.208959e-05 2.831867e-04 1475 12 + 46 116.000 -156.82112051 4.470487e-02 2.407874e-01 4.438509e-05 2.415268e-04 1482 12 + 47 116.500 -156.82112051 4.472622e-02 2.408980e-01 3.782334e-05 2.060101e-04 1489 12 + 48 117.000 -156.82112051 4.474438e-02 2.409921e-01 3.223416e-05 1.757273e-04 1496 12 + 49 117.500 -156.82112051 4.475984e-02 2.410721e-01 2.747285e-05 1.499045e-04 1503 12 + 50 118.000 -156.82112051 4.477300e-02 2.411402e-01 2.341636e-05 1.278827e-04 1510 12 + 51 118.500 -156.82112051 4.478421e-02 2.411982e-01 1.996000e-05 1.091008e-04 1517 12 + 52 119.000 -156.82112051 4.479374e-02 2.412476e-01 1.701471e-05 9.308090e-05 1524 12 + 53 119.500 -156.82112051 4.480186e-02 2.412895e-01 1.450471e-05 7.941587e-05 1531 12 + 54 120.000 -156.82112051 4.480878e-02 2.413253e-01 1.236549e-05 6.775881e-05 1538 12 + 55 120.500 -156.82112051 4.481466e-02 2.413557e-01 1.054214e-05 5.781407e-05 1545 12 + 56 121.000 -156.82112051 4.481968e-02 2.413816e-01 8.987909e-06 4.932969e-05 1552 12 + 57 121.500 -156.82112051 4.482395e-02 2.414037e-01 7.662995e-06 4.209089e-05 1559 12 + 58 122.000 -156.82112051 4.482758e-02 2.414224e-01 6.533495e-06 3.591454e-05 1566 12 + 59 122.500 -156.82112051 4.483068e-02 2.414384e-01 5.570534e-06 3.064452e-05 1573 12 + 60 123.000 -156.82112051 4.483331e-02 2.414520e-01 4.749516e-06 2.614769e-05 1580 12 + 61 123.500 -156.82112051 4.483556e-02 2.414636e-01 4.049488e-06 2.231051e-05 1587 12 + 62 124.000 -156.82112051 4.483747e-02 2.414734e-01 3.452595e-06 1.903615e-05 1594 12 + 63 124.500 -156.82112051 4.483910e-02 2.414818e-01 2.943626e-06 1.624200e-05 1601 12 + 64 125.000 -156.82112051 4.484048e-02 2.414890e-01 2.509617e-06 1.385762e-05 1608 12 + 65 125.500 -156.82112051 4.484166e-02 2.414951e-01 2.139518e-06 1.182289e-05 1615 12 + 66 126.000 -156.82112051 4.484267e-02 2.415002e-01 1.823913e-06 1.008654e-05 1622 12 + 67 126.500 -156.82112051 4.484352e-02 2.415046e-01 1.554774e-06 8.604821e-06 1629 12 + 68 127.000 -156.82112051 4.484425e-02 2.415084e-01 1.325260e-06 7.340408e-06 1636 12 + 69 127.500 -156.82112051 4.484487e-02 2.415116e-01 1.129537e-06 6.261450e-06 1643 12 + 70 128.000 -156.82112051 4.484540e-02 2.415143e-01 9.626320e-07 5.340772e-06 1650 12 + 71 128.500 -156.82112051 4.484585e-02 2.415166e-01 8.203041e-07 4.555181e-06 1657 12 + 72 129.000 -156.82112051 4.484623e-02 2.415185e-01 6.989383e-07 3.884890e-06 1664 12 + 73 129.500 -156.82112051 4.484655e-02 2.415202e-01 5.954516e-07 3.313011e-06 1671 12 + 74 130.000 -156.82112051 4.484683e-02 2.415216e-01 5.072152e-07 2.825132e-06 1678 12 + 75 130.500 -156.82112051 4.484706e-02 2.415228e-01 4.319873e-07 2.408955e-06 1685 12 + 76 131.000 -156.82112051 4.484726e-02 2.415238e-01 3.678562e-07 2.053984e-06 1692 12 + 77 131.500 -156.82112051 4.484743e-02 2.415247e-01 3.131915e-07 1.751261e-06 1699 12 + 78 132.000 -156.82112051 4.484757e-02 2.415254e-01 2.666027e-07 1.493143e-06 1706 12 + 79 132.500 -156.82112051 4.484770e-02 2.415260e-01 2.269041e-07 1.273107e-06 1713 12 + 80 133.000 -156.82112051 4.484780e-02 2.415266e-01 1.930844e-07 1.085586e-06 1720 12 + 81 133.500 -156.82112051 4.484789e-02 2.415270e-01 1.642813e-07 9.258295e-07 1727 12 Operator:Rp2 - HF point proton radius 2.080327 charge radius 2.239613 => HF+PT 2.283615 -IMSRG point proton radius 2.148956 charge radius 2.303502 - Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 6.0, 4.0, 1.0] -En. -111.771 -110.292 -109.311 -108.112 -107.397 -106.231 -104.331 -103.164 -103.048 -102.762 -Ex. 0.000 1.480 2.461 3.659 4.375 5.540 7.440 8.607 8.723 9.009 + HF point proton radius 2.049501 charge radius 2.211009 => HF+PT 2.229791 +IMSRG point proton radius 2.099186 charge radius 2.257141 + Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] +En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 +Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 From ea5ffb61ab60360588f6b6849a862553c438e529 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 22 Aug 2023 10:19:56 +0900 Subject: [PATCH 256/269] performance improved --- Project.toml | 2 +- src/IMSRG.jl/commutator.jl | 403 ++++++----- src/IMSRG.jl/imsrg_util.jl | 298 +++++--- src/NuclearToolkit.jl | 3 + src/ShellModel/eigenvector_continuation.jl | 99 ++- src/ShellModel/lanczos_methods.jl | 161 ++--- src/ShellModel/shellmodel_main.jl | 765 ++++++++++++--------- src/ShellModel/trans_snt_msnt.jl | 35 +- src/ShellModel/transit.jl | 99 ++- src/chiEFTint/angmom_algebra.jl | 97 ++- src/chiEFTint/nn_sampling.jl | 4 +- src/chiEFTint/struct_const_io.jl | 2 + src/hartreefock.jl/def_struct.jl | 24 +- src/hartreefock.jl/io_input.jl | 12 +- src/hartreefock.jl/main.jl | 12 +- src/hartreefock.jl/operator.jl | 16 +- 16 files changed, 1162 insertions(+), 870 deletions(-) diff --git a/Project.toml b/Project.toml index d4214409..2c4b7ac3 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.3.4" +version = "0.3.5" [deps] AssociatedLegendrePolynomials = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index d224fd1f..e6d1d024 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -1,20 +1,20 @@ """ - OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) where{Op <: Operator} + OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,d6j_lj,PandyaObj,to) where{Op <: Operator} overwrite `ret` operator by the commutator ``[X,Y]`` """ -function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,dictMono,dWS,PandyaObj::PandyaObject,to) where{Op <: Operator} +function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,dictMono,d6j_lj,PandyaObj::PandyaObject,to) where{Op <: Operator} Chan2b = Chan2bD.Chan2b - if X.hermite && Y.hermite; ret.hermite=false; ret.antihermite=true - elseif X.hermite && Y.antihermite; ret.hermite=true;ret.antihermite=false - elseif X.antihermite && Y.hermite; ret.hermite=true;ret.antihermite=false; - else ret.hermite = false;end + if X.hermite[1] && Y.hermite[1]; ret.hermite[1]=false; ret.antihermite[1]=true + elseif X.hermite[1] && Y.antihermite[1]; ret.hermite[1]=true;ret.antihermite[1]=false + elseif X.antihermite[1] && Y.hermite[1]; ret.hermite[1]=true;ret.antihermite[1]=false; + else ret.hermite[1] = false;end ## zero-body pieces - if !ret.antihermite + if !ret.antihermite[1] comm110ss!(X,Y,ret,HFobj) comm220ss!(X,Y,ret,HFobj,Chan2b) end - ## one-body pieces + ## one-body pieces @timeit to "comm111" comm111ss!(X,Y,ret) @timeit to "comm121" comm121ss!(X,Y,ret,HFobj,Chan1b,dictMono,PandyaObj) @timeit to "comm221" comm221ss!(X,Y,ret,HFobj,Chan1b,Chan2bD,PandyaObj,to) @@ -22,7 +22,7 @@ function OpCommutator!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1 ## two-body pieces @timeit to "comm122" comm122ss!(X,Y,ret,Chan2b,PandyaObj,to) @timeit to "comm222pphh" comm222_pphh_ss!(X,Y,ret,HFobj,Chan2bD,PandyaObj,to) - @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dWS,PandyaObj,to) + @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,d6j_lj,PandyaObj,to) return nothing end @@ -56,7 +56,7 @@ const berfac = [Float64(Bernoulli_number(k)/factorial(big(k))) for k = collect(1 """ - BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator + BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictMono,d6j_lj,PandyaObj::PandyaObject,to;tol=1.e-4) where Op <:Operator returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. @@ -67,8 +67,8 @@ returns ``Z`` to satisfy: ``e^Z = e^X e^Y``. For IMSRG flow of ``H(s)``, ``X=\\eta(s) ds``, ``Y=\\Omega(s)``, and ``Z=\\Omega(s+ds)`` """ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64},norms::Vector{Float64},Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator - Nested.hermite = true; Nested.antihermite=false + dictMono,d6j_lj,PandyaObj::PandyaObject,to;tol=1.e-4,verbose=false) where Op <:Operator + Nested.hermite[1] = true; Nested.antihermite[1]=false Chan2b = Chan2bD.Chan2b p_sps = HFobj.modelspace.p_sps; n_sps = HFobj.modelspace.n_sps ## clear old history @@ -79,7 +79,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} ## comm1 term: 1/2[X,Y] * 2 ## norm check to determine whther to go further or not Ncomm +=1 - @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + @timeit to "comm." OpCommutator!(Y,X,Nested,HFobj,Chan1b,Chan2bD,dictMono,d6j_lj,PandyaObj,to) nx = getNorm(X,p_sps,n_sps,Chan2b) sqrt(getNorm1b(X.onebody,p_sps,n_sps)^2 + getNorm2b(X.twobody,Chan2b)^2) norm1b = getNorm1b(Nested.onebody,p_sps,n_sps) @@ -89,7 +89,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} if nxy *nx > tol Ncomm += 1 aOp!(tmpOp,0.0) - @timeit to "comm." OpCommutator!(Nested,X,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + @timeit to "comm." OpCommutator!(Nested,X,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,d6j_lj,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Z,1.0/12.0,1.0) end k=1 @@ -98,7 +98,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} aOp1_p_bOp2!(Nested,Z,berfac[k],1.0) end aOp!(tmpOp,0.0) - @timeit to "comm." OpCommutator!(Y,Nested,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + @timeit to "comm." OpCommutator!(Y,Nested,tmpOp,HFobj,Chan1b,Chan2bD,dictMono,d6j_lj,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Nested,1.0,0.0) Ncomm += 1 k +=1 @@ -118,7 +118,7 @@ function BCH_Product(X::Op,Y::Op,Z::Op,tmpOp::Op,Nested::Op,ncomm::Vector{Int64} end """ - BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) + BCH_Transform(Omega,O0,Os,tOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to;tol=1.e-9,maxit=50,verbose=false) Update ``Os`` via ``e^ABe^{-A} =B+[A,B]+1/2![A,[A,B]]+1/3![A,[A,[A,B]]]+...`` Note that ``Os,tOp,Nested`` are set zero. @@ -127,17 +127,17 @@ Note that ``Os,tOp,Nested`` are set zero. - `Os`: ``O(s+ds)`` """ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, - dictMono,dWS,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator - if Omega.hermite && O0.hermite - tOp.hermite=false; tOp.antihermite=true - elseif Omega.hermite && O0.antihermite - tOp.hermite=true; tOp.antihermite=false - elseif Omega.antihermite && O0.hermite - tOp.hermite=true; tOp.antihermite=false + dictMono,d6j_lj,PandyaObj::PandyaObject,to;tol=1.e-9,maxit=100,verbose=false) where Op<:Operator + if Omega.hermite[1] && O0.hermite[1] + tOp.hermite[1]=false; tOp.antihermite[1]=true + elseif Omega.hermite[1] && O0.antihermite[1] + tOp.hermite[1]=true; tOp.antihermite[1]=false + elseif Omega.antihermite[1] && O0.hermite[1] + tOp.hermite[1]=true; tOp.antihermite[1]=false else - tOp.hermite = false + tOp.hermite[1] = false end - Nested.hermite = tOp.hermite; Nested.antihermite = tOp.antihermite + Nested.hermite[1] = tOp.hermite[1]; Nested.antihermite[1] = tOp.antihermite[1] MS = HFobj.modelspace; p_sps = MS.p_sps; n_sps = MS.n_sps Chan2b = Chan2bD.Chan2b @@ -154,7 +154,7 @@ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Ch for iter=1:maxit aOp!(tOp,0.0) factor_kth /= iter - @timeit to "comm." OpCommutator!(Omega,Nested,tOp,HFobj,Chan1b,Chan2bD,dictMono,dWS,PandyaObj,to) + @timeit to "comm." OpCommutator!(Omega,Nested,tOp,HFobj,Chan1b,Chan2bD,dictMono,d6j_lj,PandyaObj,to) ncomm[1] += 1 aOp1_p_bOp2!(tOp,Nested,1.0,0.0) aOp1_p_bOp2!(Nested,Os,factor_kth,1.0) @@ -175,8 +175,8 @@ function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Ch end function comm110ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered) where {Op<:Operator} - if X.hermite && Y.hermite; return nothing;end - if X.antihermite && Y.antihermite; return nothing;end + if X.hermite[1] && Y.hermite[1]; return nothing;end + if X.antihermite[1] && Y.antihermite[1]; return nothing;end Z0 = ret.zerobody; x1bs = X.onebody; y1bs = Y.onebody sps = HFobj.modelspace.sps; holes = HFobj.modelspace.holes for pn = 1:2 @@ -243,7 +243,7 @@ returns ``[X_1,Y_2] - [Y_1,X_2]``, whose elements are given as """ function comm121ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,dictMono,PandyaObj::PandyaObject) where Op <:Operator x1bs = X.onebody; y1bs = Y.onebody; m1bs = ret.onebody - x2bs = X.twobody; y2bs = Y.twobody; hZ = ifelse(ret.hermite,1.0,-1.0) + x2bs = X.twobody; y2bs = Y.twobody; hZ = ifelse(ret.hermite[1],1.0,-1.0) sps = HFobj.modelspace.sps keys6j = PandyaObj.keys6j dim1b = size(x1bs[1])[1] @@ -355,6 +355,15 @@ function single_121(a,b,i,j,o1b,o2bs,sps,key,targetDict;verbose=false) return r_ajbi - r_aibj end +function mul_dvec_mat!(dim,B,A,C) + @inbounds @simd for j = 1:dim + dest = @view C[:,j] + Avec = @view A[:,j] + dest .= B .* Avec + end + return nothing +end + """ comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject) where Op<:Operator @@ -363,36 +372,41 @@ returns ``[X_2,Y_2]_1 - [Y_2,X_2]_1``, whose elements are given as ``[X_2,Y_2]_{ij} = 1/(2[j_i]) \\sum_{abc}\\sum_{J}[J](n'_an'_bn_c-n_an_bn'_c)(X_{2,ciab}Y_{2,abcj}-Y_{2,ciab}X_{2,abcj})`` """ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator - Chan2b = Chan2bD.Chan2b - mats_nab = PandyaObj.mats_nab - mats_nab_bar = PandyaObj.mats_nab_bar + Chan2b = Chan2bD.Chan2b + vecs_nab = PandyaObj.vecs_nab + vecs_nab_bar = PandyaObj.vecs_nab_bar tMats = PandyaObj.tMat - hZ = ifelse(ret.hermite,1.0,-1.0) + hZ = ifelse(ret.hermite[1],1.0,-1.0) x2bs = X.twobody; y2bs = Y.twobody; m1bs = ret.onebody sps = HFobj.modelspace.sps dim1b = size(m1bs[1])[1] - tdict = Chan2bD.dict_ch_idx_from_ket + ch_dict = Chan2bD.dict_ch_idx_from_ket nthre = nthreads() for i=1:2*nthre; PandyaObj.copy_1bmat[i] .= 0.0;end - @inbounds for ch in eachindex(x2bs) - #@inbounds @floop for ch in eachindex(x2bs) - tbc = Chan2b[ch]; x2 = x2bs[ch]; y2 = y2bs[ch] - J = tbc.J; Tz = tbc.Tz; tkets = tbc.kets; nket = length(tkets) - #tdict = Dict_chidx_from_ketJ[div(Tz+2,2)+1][J+1] - NJ = 2*J+1 - mat_nab = mats_nab[ch] - mat_nab_bar = mats_nab_bar[ch] - - tMat =tMats[threadid()] + @inbounds @threads :dynamic for ch in eachindex(x2bs) + tbc = Chan2b[ch]; nket = tbc.nkets + if nket == 0; continue;end + J = tbc.J; Tz = tbc.Tz + x2 = x2bs[ch]; y2 = y2bs[ch] + tdict = ch_dict[div(Tz+2,2)+1] + NJ = 2.0*J+1.0 + vec_nab = vecs_nab[ch] + vec_nab_bar = vecs_nab_bar[ch] + tid = threadid() + tMat = tMats[tid] XY = @view tMat[1:nket,1:nket] XYbar = @view tMat[nket+1:2*nket,nket+1:2*nket] XnY = @view tMat[1:nket,nket+1:2*nket] YnX = @view tMat[nket+1:2*nket,1:nket] - BLAS.gemm!('N','N',1.0,mat_nab,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) - BLAS.gemm!('N','N',1.0,mat_nab,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) - BLAS.gemm!('N','N',1.0,mat_nab_bar,y2,0.0,XnY); BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) - BLAS.gemm!('N','N',1.0,mat_nab_bar,x2,0.0,YnX); BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) + mul_dvec_mat!(nket,vec_nab,y2,XnY) + BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XY) + mul_dvec_mat!(nket,vec_nab,x2,YnX) + BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XY) + mul_dvec_mat!(nket,vec_nab_bar,y2,XnY) + BLAS.gemm!('N','N',1.0,x2,XnY,0.0,XYbar) + mul_dvec_mat!(nket,vec_nab_bar,x2,YnX) + BLAS.gemm!('N','N',-1.0,y2,YnX,1.0,XYbar) for c = 1:2*dim1b oc = sps[c]; jc = oc.j; nc = oc.occ[1]; nbar_c = 1-nc @@ -402,21 +416,22 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: else pn_ij = ifelse(oc.tz==-1,1,2) end - tmat = PandyaObj.copy_1bmat[(pn_ij-1)*nthre+threadid()] + tmat = PandyaObj.copy_1bmat[(pn_ij-1)*nthre+tid] chan1b = Chan1b.chs1b[pn_ij] for idx_i = 1:dim1b i = 2*(idx_i-1) + pn_ij oi = sps[i]; ji = oi.j if Tz != sps[i].tz + sps[c].tz; continue;end if !tri_check(jc,ji,2*J);continue;end - if abs(Tz) ==2 && J%2 == 1 && c==i;continue;end + if abs(Tz) == 2 && J%2 == 1 && c==i;continue;end jdeno = 1.0/(ji+1) sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) - fflip_ci = (-1)^(div(ji+jc,2)+J+1) + tf_ci = ((div(ji+jc,2)+J+1) % 2 == 1) + fflip_ci = ifelse(tf_ci,-1.0,1.0) phase_ci = ifelse(c>i,fflip_ci,1) i_ci = 0 - nkey = get_nkey4_ketJT(c,i,J,Tz) - if c>i; nkey=get_nkey4_ketJT(i,c,J,Tz);end + nkey = get_nkey3_ketJ(c,i,J) + if c>i; nkey=get_nkey3_ketJ(i,c,J);end tmp = tdict[nkey] if tmp[1] == ch; i_ci = tmp[2];end @@ -428,13 +443,14 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: if Tz != sps[j].tz + sps[c].tz; continue;end if !tri_check(jc,jj,2*J);continue;end if abs(Tz) ==2 && J%2 == 1 && c==j;continue;end - sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) - fflip_cj = (-1)^(div(jj+jc,2)+J+1) - phase_cj = ifelse(c>j,fflip_cj,1) + tf_cj = ((div(jj+jc,2)+J+1) % 2 == 1) + fflip_cj = ifelse(tf_cj, -1.0, 1.0) + phase_cj = ifelse(c>j,fflip_cj,1.0) i_cj = 0 - nkey = get_nkey4_ketJT(c,j,J,Tz) - if c > j; nkey = get_nkey4_ketJT(j,c,J,Tz);end + nkey = get_nkey3_ketJ(c,j,J) + if c > j; nkey = get_nkey3_ketJ(j,c,J);end + tmp = tdict[nkey] if tmp[1] == ch; i_cj = tmp[2];end if i_cj == 0; continue; end @@ -442,7 +458,7 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: sqfac = sqfac_ci*sqfac_cj v_1 = nbar_c * XY[i_ci,i_cj] v_2 = nc * XYbar[i_ci,i_cj] - tmat[idx_i,idx_j] += phase_ci * phase_cj *sqfac* jdeno * NJ * (v_1 + v_2) + tmat[idx_i,idx_j] += phase_ci * phase_cj * NJ *sqfac* jdeno * (v_1 + v_2) if idx_i != idx_j; tmat[idx_j,idx_i] = hZ * tmat[idx_i,idx_j];end end end @@ -452,37 +468,37 @@ function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b:: pn_ij = ifelse(i<=nthre,1,2) t1b = m1bs[pn_ij] axpy!(1.0,PandyaObj.copy_1bmat[i],t1b) - end + end return nothing end -function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,dWS,PandyaObj::PandyaObject,to) where Op<:Operator - hy = ifelse(Y.hermite,1.0,-1.0) - hz = ifelse(ret.hermite,1.0,-1.0) +function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,d6j_lj,PandyaObj::PandyaObject,to) where Op<:Operator + hy = ifelse(Y.hermite[1],1.0,-1.0) + hz = ifelse(ret.hermite[1],1.0,-1.0) MS = HFobj.modelspace; sps = MS.sps numbers = PandyaObj.numbers Chan2b_Pandya = PandyaObj.Chan2b phkets = PandyaObj.phkets PhaseMats = PandyaObj.PhaseMats Zbars = PandyaObj.Zbars; XYbars = PandyaObj.XYbars - @timeit to "Pandya loop" @inbounds @floop for ich in eachindex(Chan2b_Pandya) - Zbar = Zbars[ich] - tnumbers = numbers[ich] - ch_cc,nKets_cc,nhh,nph = tnumbers + @timeit to "Pandya loop" @inbounds @threads :dynamic for ich in eachindex(Chan2b_Pandya) + ch_cc,nKets_cc,nhh,nph = numbers[ich] nph_kets = nhh + nph if nKets_cc * nph_kets == 0; continue; end + tbc_cc = Chan2b_Pandya[ich] + Zbar = Zbars[ich] #; Zbar .= 0.0 + tid = threadid() Xbar_ph = @view XYbars[tid][1][1:nKets_cc,1:2*nph_kets] Ybar_ph = @view XYbars[tid][2][1:2*nph_kets,1:nKets_cc] Xbar_ph .= 0.0; Ybar_ph .= 0.0 - tbc_cc = Chan2b_Pandya[ich] - DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, tnumbers, dWS, to, "T") - DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, tnumbers, dWS, to, "N") + DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, nph_kets, d6j_lj, to, "T") + DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, nph_kets, d6j_lj, to, "N") PhaseMat = PhaseMats[ich]; PhaseMat .= 1.0 tkets = tbc_cc.kets - for iket = eachindex(tkets) + for iket in eachindex(tkets) p,q = tkets[iket] jp = sps[p].j; jq = sps[q].j if div(jp+jq,2) % 2 != 0;continue;end @@ -490,16 +506,65 @@ function comm222ph_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2 tv = @view PhaseMat[:,iket]; tv .*= -1.0 end PhaseMatY = @view PhaseMat[phkets[ich],:] - Zbar .= 0.0 + Zleft = @view Zbar[:,1:nKets_cc] Zright = @view Zbar[:,nKets_cc+1:2*nKets_cc] - tmpMat = PandyaObj.tMat[tid] + tmpMat = PandyaObj.tMat[tid] calcZbar!(Xbar_ph,Ybar_ph,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zleft,Zright,hz) end - @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dWS,PandyaObj,sps,to) + @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,d6j_lj,PandyaObj,sps,to) return nothing end +""" +Function to store `d6j_lj` needed in IMSRGflow. +Note that the manipulations in this function are meaningless. +""" +function def_d6j_lj_by_run!(X::Op,Y::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,d6j_lj,PandyaObj::PandyaObject,to) where Op<:Operator + MS = HFobj.modelspace; sps = MS.sps + numbers = PandyaObj.numbers + Chan2b_Pandya = PandyaObj.Chan2b + XYbars = PandyaObj.XYbars + for ich in eachindex(Chan2b_Pandya) + ch_cc,nKets_cc,nhh,nph = numbers[ich] + nph_kets = nhh + nph + if nKets_cc * nph_kets == 0; continue; end + tbc_cc = Chan2b_Pandya[ich] + Xbar_ph = @view XYbars[1][1][1:nKets_cc,1:2*nph_kets] + Ybar_ph = @view XYbars[1][2][1:2*nph_kets,1:nKets_cc] + DoPandyaTransformation(X, Xbar_ph, tbc_cc, Chan2bD, HFobj, nph_kets, d6j_lj, to, "T";def_mode=true) + DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, nph_kets, d6j_lj, to, "N";def_mode=true) + end + Chan2b =Chan2bD.Chan2b + numbers_addinv = PandyaObj.numbers_addinv + for ich in eachindex(numbers_addinv) + ch = numbers_addinv[ich][1] + tbc = Chan2b[ch]; nKets = tbc.nkets + if nKets == 0;continue;end + tkets = tbc.kets; J = tbc.J + for ibra in eachindex(tkets) + i,j = tkets[ibra] + ji = sps[i].j; jj = sps[j].j + for iket = ibra:nKets + k,l = tkets[iket] + jk = sps[k].j; jl = sps[l].j + Jpmin = max( abs(div(ji-jl,2)), abs(div(jj-jk,2))) + Jpmax = min( div(ji+jl,2), div(jj+jk,2)) + for Jpr = Jpmin:Jpmax + call_d6j_defbyrun(ji,jj,J*2,jk,jl,Jpr*2,d6j_lj;def_mode=true) + end + Jpmin = max( abs(div(ji-jk,2)), abs(div(jj-jl,2))) + Jpmax = min( div(ji+jk,2), div(jj+jl,2)) + for Jpr = Jpmin:Jpmax + call_d6j_defbyrun(ji,jj,J*2,jl,jk,Jpr*2,d6j_lj;def_mode=true) + end + end + end + end + return nothing +end + + """ calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlefthalf,Zrighthalf,hz) @@ -516,97 +581,107 @@ function calcZbar!(Xbar,Ybar,PhaseMat,PhaseMatY,tmpMat,hy,nph_kets,nKets_cc,Zlef lower = @view tmpMat[nph_kets+1:2*nph_kets,1:nKets_cc]; lower .= (rl .* PhaseMatY) tmpMatr = @view tmpMat[1:2*nph_kets,1:nKets_cc] BLAS.gemm!('N','N',hy,Xbar,tmpMatr,0.0,Zrighthalf) - tM = @view tmpMat[1:nKets_cc,1:nKets_cc]; tM .= Zrighthalf' .* PhaseMat; Zrighthalf .+= tM - tM .= 0.0; axpy!(hz,Zlefthalf',tM); Zlefthalf .+= tM return nothing end -function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::chan2bD,dWS,PandyaObj::PandyaObject,sps,to) +function AddInvPandya!(Zbars::Vector{Matrix{Float64}},ret::Operator,Chan2bD::chan2bD,d6j_lj,PandyaObj::PandyaObject,sps,to) Chan2b =Chan2bD.Chan2b Chan2b_Pandya = PandyaObj.Chan2b dict_2b_ch = Chan2bD.dict_ch_JPT dict_ch2ich = PandyaObj.dict_ch2ich numbers_addinv = PandyaObj.numbers_addinv tdict_ichidx = PandyaObj.dict_ich_idx_from_ketcc - hermite = ret.hermite - d6j_lj = dWS.d6j_lj - @inbounds @floop for ich in eachindex(numbers_addinv) + hermite = ret.hermite[1] + + PandyaChannels = PandyaObj.Pandya3Channels + vec = PandyaObj.vec_flat + vec .*= 0.0 + idxdict_nth = PandyaObj.idxdict_nth + + @inbounds @threads for nth in eachindex(PandyaChannels) + tmp = PandyaChannels[nth] + ch = tmp[1] + ibra = tmp[2] + iket = tmp[3] + tbc = Chan2b[ch] + tkets = tbc.kets; J = tbc.J + i,j = tkets[ibra] + li = sps[i].l; tzi = sps[i].tz + ji = sps[i].j; jj = sps[j].j + d_ij = delta(i,j) + + k,l = tkets[iket] + lk = sps[k].l; jk = sps[k].j; tzk = sps[k].tz + ll = sps[l].l; jl = sps[l].j; tzl = sps[l].tz + + prty_cc = ifelse((li+ll)%2==0,1,-1) + aTz_cc = abs(tzi+tzl) + commij = z_from_zbar(aTz_cc,prty_cc,i,j,k,l,ji,jj,J,jk,jl,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) + commji = 0.0 + if k==l + commji = commij + elseif i==j + phase_odd = (div(ji+jj,2)+div(jk+jl,2))%2 == 1 + commji = ifelse(phase_odd,-1.0,1.0) * commij + else + prty_cc = ifelse((li+lk)%2==0,1,-1) + aTz_cc = abs(tzi+tzk) + commji = z_from_zbar(aTz_cc,prty_cc,i,j,l,k,ji,jj,J,jl,jk,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) + end + if commij == commji == 0.0; continue;end + d_kl = delta(k,l) + tnorm = ifelse(d_ij==d_kl, 1.0+d_ij,sqrt(2.0)) + phase_kl = (div(jk+jl,2)-J)%2 + phase = ifelse(phase_kl==1,-1.0,1.0) + vec[nth] -= (commij - phase * commji) /tnorm + end + + @inbounds @threads for ich in eachindex(numbers_addinv) ch = numbers_addinv[ich][1] - tbc = Chan2b[ch]; tkets = tbc.kets; J = tbc.J; nKets = tbc.nkets - if nKets == 0;continue;end + tbc = Chan2b[ch]; nKets = tbc.nkets + tkets = tbc.kets + Z2b = ret.twobody[ch] - Z2b = ret.twobody[ch] for ibra in eachindex(tkets) - i,j = tkets[ibra] - li = sps[i].l; tzi = sps[i].tz - ji = sps[i].j; jj = sps[j].j ketmin = ifelse(hermite,ibra,ibra+1) - d_ij = delta(i,j) for iket = ketmin:nKets - k,l = tkets[iket] - lk = sps[k].l; jk = sps[k].j; tzk = sps[k].tz - ll = sps[l].l; jl = sps[l].j; tzl = sps[l].tz - prty_cc = (-1)^((li+ll)%2) - aTz_cc = abs(tzi+tzl) - commij = z_from_zbar(aTz_cc,prty_cc,i,j,k,l,ji,jj,J,jk,jl,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) - - commji = 0.0 - if k==l - commji = commij - elseif i==j - commji = (-1)^((div(ji+jj,2)+div(jk+jl,2))%2) *commij - else - prty_cc = (-1)^((li+lk)%2) - aTz_cc = abs(tzi+tzk) - commji = z_from_zbar(aTz_cc,prty_cc,i,j,l,k,ji,jj,J,jl,jk,d6j_lj,dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) - end - if commij == commji == 0.0; continue;end - - d_kl = delta(k,l) - tnorm = ifelse(d_ij==d_kl, 1.0+d_ij,sqrt(2.0)) - phase_kl = (div(jk+jl,2)-J)%2 - phase = ifelse(phase_kl==1,-1.0,1.0) - Z2b[ibra,iket] -= (commij - phase * commji) /tnorm + v = vec[idxdict_nth[get_nkey3_u(ch,ibra,iket)]] + Z2b[ibra,iket] += v if hermite - Z2b[iket,ibra] = Z2b[ibra,iket] + Z2b[iket,ibra] = Z2b[ibra,iket] elseif iket != ibra Z2b[iket,ibra] = -Z2b[ibra,iket] end end end - end + end return nothing end -function z_from_zbar(aTz_cc,prty_cc,a,b,c,d,ja,jb,J,jc,jd,d6j_lj, - dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) +function z_from_zbar(aTz_cc::I,prty_cc::I,a::I,b::I,c::I,d::I,ja::I,jb::I,J::I,jc::I,jd::I,d6j_lj, + dict_ch2ich,dict_2b_ch,tdict_ichidx,Zbars,Chan2b_Pandya,to) where I <:Int64 z = 0.0 - phaseval = 1.0 + J2 = J *2 + flipad = ifelse(a>d,true,false); divval = div(ja+jd,2) + flipcb = ifelse(c>b,true,false) + nkey_ad = get_nkey2_u(a,d); if flipad; nkey_ad = get_nkey2_u(d,a);end + nkey_cb = get_nkey2_u(c,b); if flipcb; nkey_cb = get_nkey2_u(b,c);end Jpmin = max( abs(div(ja-jd,2)), abs(div(jb-jc,2))) - Jpmax = min( div(ja+jd,2), div(jc+jb,2)) + Jpmax = min( divval, div(jc+jb,2)) for Jpr = Jpmin:Jpmax - sixj = call_d6j(ja,jb,J*2,jc,jd,Jpr*2,d6j_lj) - if abs(sixj) < 1.e-8;continue;end + sixj = call_d6j_defined(ja,jb,J2,jc,jd,Jpr*2,d6j_lj) + if abs(sixj) < 1.e-8; continue;end ich_cc = dict_ch2ich[ dict_2b_ch[get_nkey3_JPT(aTz_cc,prty_cc,Jpr)].Vch ] - nketcc = Chan2b_Pandya[ich_cc].nkets tdict_cc = tdict_ichidx[ich_cc] - zbar_cc = Zbars[ich_cc] - flipad = ifelse(a>d,true,false); flipcb = ifelse(c>b,true,false) - - nkey_ad = get_nkey2(a,d); if flipad; nkey_ad = get_nkey2(d,a);end - nkey_cb = get_nkey2(c,b); if flipcb; nkey_cb = get_nkey2(b,c);end idx_ad = tdict_cc[nkey_ad] - idx_cb = tdict_cc[nkey_cb] - if flipcb; idx_cb += nketcc; end - - phasead = (div(ja+jd,2)+Jpr+1)%2 + idx_cb = tdict_cc[nkey_cb] + ifelse(flipcb,nketcc,0) + phasead = (divval+Jpr+1)%2 phaseval = ifelse(flipad && phasead==1, -1.0,1.0) - z -= (2*Jpr+1) *phaseval * sixj * zbar_cc[idx_ad,idx_cb] - + z -= hahat(Jpr) *phaseval * sixj * Zbars[ich_cc][idx_ad,idx_cb] end return z end @@ -637,10 +712,10 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD if ind2 == 0;continue;end idx_a = div(a,2)+a%2 push!(ind1_ia,idx_a); push!(ind2_aj,ind2) - ### + ### just in case... phaseaj = (-1)^(div(sps[a].j+jj,2)+J+1) @assert phaseaj == phaseij "phasej must be identicall with phaseij" - #### just in case... + #### tfac = ifelse(a>j,1.0*phaseij,1.0) * ifelse(a==j,sqrt(2.0),1.0) push!(factor_ia, tfac) end @@ -678,14 +753,13 @@ function prep122(HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD return util122 end function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::PandyaObject,to) where Op<:Operator - hZ = ifelse(ret.hermite,1.0,-1.0) + hZ = ifelse(ret.hermite[1],1.0,-1.0) x1 = X.onebody; x2bs = X.twobody y1 = Y.onebody; y2bs = Y.twobody; m2bs = ret.twobody util122 = PandyaObj.util122 tMats = PandyaObj.tMat XYbars = PandyaObj.XYbars - #@inbounds @floop - @inbounds for ch in eachindex(x2bs) + @inbounds @threads :dynamic for ch in eachindex(x2bs) tid = threadid() x2 = x2bs[ch]; y2 = y2bs[ch]; z2 = m2bs[ch] tkets = Chan2b[ch].kets @@ -725,20 +799,20 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya lL .= y2col lR = @view left[:,lidxs+1:2*lidxs] lR .= x2col - - right = @view M_R[1:2*lidxs,1:1] - #lxi = length(x1_i); lxj = length(x1_j); lyi = length(y1_i); lyj = length(y1_j) lxi = lyi = ln_ia lxj = lyj = ln_ja - rtmp = @view right[1:lxi,1:1] - BLAS.gemm!('N','N',1.0,factor_ia,x1_i,0.0,rtmp) - rtmp = @view right[lxi+1:lxi+lxj,1:1] - BLAS.gemm!('N','N',1.0,factor_ja,x1_j,0.0,rtmp) - rtmp = @view right[lxi+lxj+1:lxi+lxj+lyi,1:1] - BLAS.gemm!('N','N',-1.0,factor_ia,y1_i,0.0,rtmp) - rtmp = @view right[lxi+lxj+lyi+1:lxi+lxj+lyi+lyj,1:1] - BLAS.gemm!('N','N',-1.0,factor_ja,y1_j,0.0,rtmp) - BLAS.gemm!('N','N',1.0,left,right,0.0,w2col) + + right = @view M_R[1:2*lidxs,1] + rtmp = @view right[1:lxi] + BLAS.gemv!('N',1.0,factor_ia,x1_i,0.0,rtmp) + rtmp = @view right[lxi+1:lxi+lxj] + BLAS.gemv!('N',1.0,factor_ja,x1_j,0.0,rtmp) + rtmp = @view right[lxi+lxj+1:lxi+lxj+lyi] + BLAS.gemv!('N',-1.0,factor_ia,y1_i,0.0,rtmp) + rtmp = @view right[lxi+lxj+lyi+1:lxi+lxj+lyi+lyj] + BLAS.gemv!('N',-1.0,factor_ja,y1_j,0.0,rtmp) + BLAS.gemv!('N',1.0,left,right,0.0,w2col) + if i==j; w2col .*= 2.0;end end z2 .-= w2 @@ -747,50 +821,45 @@ function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::Pandya return nothing end -""" -222_pphh_ss - -Since almost all parts are BLAS operations, no need to use multi-threading here. -""" function comm222_pphh_ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator Chan2b = Chan2bD.Chan2b m2bs = ret.twobody; x2bs = X.twobody; y2bs = Y.twobody Mats_hh = PandyaObj.Mats_hh; Mats_pp = PandyaObj.Mats_pp; Mats_ph = PandyaObj.Mats_ph - for ch in eachindex(Chan2b) + @inbounds @threads :dynamic for ch in eachindex(Chan2b) tmpMat = PandyaObj.tMat[threadid()] x2 = x2bs[ch]; y2 = y2bs[ch]; z2 = m2bs[ch] tbc = Chan2b[ch]; kets = tbc.kets; nkets = length(kets) Matpp = Mats_pp[ch]; Mathh = Mats_hh[ch]; Matph = Mats_ph[ch] - # pp term, a&b are particle if haskey(HFobj.modelspace.spaces.pp,ch) # npp != 0 ppidx = HFobj.modelspace.spaces.pp[ch]; npp = length(ppidx) - XppL = @view x2[:,ppidx]; XppR = @view x2[ppidx,:] - YppL = @view y2[:,ppidx]; YppR = @view y2[ppidx,:] Mpp_1 = @view tmpMat[1:nkets,1:npp] Mpp_2 = @view tmpMat[1:nkets,npp+1:2*npp] - Mpp_1 .= XppL; Mpp_2 .= YppR'; BLAS.gemm!('N','T', 1.0,Mpp_1,Mpp_2,1.0,z2) - Mpp_1 .= YppL; Mpp_2 .= XppR'; BLAS.gemm!('N','T',-1.0,Mpp_1,Mpp_2,1.0,z2) + XppR = @view x2[ppidx,:] + YppR = @view y2[ppidx,:] + Mpp_1 .= @view x2[:,ppidx]; transpose!(Mpp_2,YppR); BLAS.gemm!('N','T', 1.0,Mpp_1,Mpp_2,1.0,z2) + Mpp_1 .= @view y2[:,ppidx]; transpose!(Mpp_2,XppR); BLAS.gemm!('N','T',-1.0,Mpp_1,Mpp_2,1.0,z2) end if haskey(HFobj.modelspace.spaces.ph,ch) #nph != 0 phidx = HFobj.modelspace.spaces.ph[ch]; nph = length(phidx) - XphL = @view x2[:,phidx]; XphR = @view x2[phidx,:] - YphL = @view y2[:,phidx]; YphR = @view y2[phidx,:] + XphR = @view x2[phidx,:] + YphR = @view y2[phidx,:] Mph_1 = @view tmpMat[1:nkets,1:nph] Mph_2 = @view tmpMat[1:nkets,nph+1:2*nph] tM1 = @view tmpMat[nkets+1:2*nkets,1:nph] - Mph_1 .= XphL; Mph_2 .= YphR' ; BLAS.gemm!('N','N',1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T', 1.0,tM1,Mph_2,1.0,z2) - Mph_1 .= YphL; Mph_2 .= XphR' ; BLAS.gemm!('N','N',-1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T',1.0,tM1,Mph_2,1.0,z2) + Mph_1 .= @view x2[:,phidx]; transpose!(Mph_2,YphR) ; BLAS.gemm!('N','N',1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T', 1.0,tM1,Mph_2,1.0,z2) + Mph_1 .= @view y2[:,phidx]; transpose!(Mph_2,XphR) ; BLAS.gemm!('N','N',-1.0,Mph_1,Matph,0.0,tM1); BLAS.gemm!('N','T',1.0,tM1,Mph_2,1.0,z2) end if haskey(HFobj.modelspace.spaces.hh,ch) hhidx = HFobj.modelspace.spaces.hh[ch]; nhh = length(hhidx) - XhhL = @view x2[:,hhidx]; XhhR = @view x2[hhidx,:] - YhhL = @view y2[:,hhidx]; YhhR = @view y2[hhidx,:] + XhhR = @view x2[hhidx,:] + YhhR = @view y2[hhidx,:] Mhh_1 = @view tmpMat[1:nkets,1:nhh] Mhh_2 = @view tmpMat[1:nkets,nhh+1:2*nhh] tM = @view tmpMat[nkets+1:2*nkets,1:nhh] - Mhh_1 .= XhhL; Mhh_2 .= YhhR' ; BLAS.gemm!('N','N',-1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) - Mhh_1 .= YhhL; Mhh_2 .= XhhR' ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) + Mhh_1 .= @view x2[:,hhidx]; transpose!(Mhh_2,YhhR) ; BLAS.gemm!('N','N',-1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) + Mhh_1 .= @view y2[:,hhidx]; transpose!(Mhh_2,XhhR) ; BLAS.gemm!('N','N', 1.0,Mhh_1,Mathh-Matpp,0.0,tM); BLAS.gemm!('N','T',1.0,tM,Mhh_2,1.0,z2) end end return nothing end + diff --git a/src/IMSRG.jl/imsrg_util.jl b/src/IMSRG.jl/imsrg_util.jl index e39595f6..4dea1ecc 100644 --- a/src/IMSRG.jl/imsrg_util.jl +++ b/src/IMSRG.jl/imsrg_util.jl @@ -6,22 +6,21 @@ - `Chan1b::chan1b` struct for one-body stuffs - `Chan2bD::chan2bD` struct for two-body stuffs (e.g., dict to get idx from JPT) - `HFobj::HamiltonianNormalOrdered` struct HNO, which includes info. of HF solution (HF energy, occupation, f,Gamma,...) -- `dictsnt::Dict` dictionary to get Vmonopole +- `dictMono::Dict` dictionary to get Vmonopole - `dWS` dictionary of preallocated wigner-symbols - `valencespace` to specify valence space - `Operators::Vector{String}` non-Hamiltonian operators -- `MatOp`::Matrix{Float64} intermediate matrix used in IMSRG methods - `to` TimerOutput object to measure runtime&memory allocations # Optional Arguments - `core_generator_type` only the "atan" is available - `valence_generator_type` only the "shell-model-atan" is available -- `fn_params::String` file name like "optional_parameters.jl" -- `Hsample::Bool` if true, Omega and Eta vectors are sampled in hdf5 format -- `restart_from_files` if length(restart_from_files) >= 1, IMSRG flow is restarted from the specified files. Note that multistep IMSRG flow is not supported yet. +- `denominatorDelta::Float` denominator Delta, which is needed for multi-major shell decoupling +- `debugmode::Int` 2: sample HF/IMSRG files """ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered,dictsnt,dWS,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) + core_generator_type="atan",valence_generator_type="shell-model-atan",fn_params="optional_parameters.jl",debugmode=2,Hsample=false,restart_from_files=String[]) + dictMono = deepcopy(dictsnt.dictMonopole) vsIMSRG = ifelse(valencespace!=[]&&valencespace!="",true,false) update_core_in_sps!(binfo,HFobj) @@ -30,13 +29,14 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt Chan2b = Chan2bD.Chan2b init_dictMonopole!(dictMono,Chan2b) - IMSRGobj = init_IMSRGobject(HFobj,fn_params) + IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) if length(restart_from_files) >= 1; IMSRGobj.smax = 0.5;end - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;Hsample=Hsample,restart_from_files=restart_from_files) + d6j_defbyrun = Dict{UInt64,Float64}() + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,d6j_defbyrun,core_generator_type,valence_generator_type,to;debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) if vsIMSRG && length(restart_from_files) == 0 - IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dWS,core_generator_type,valence_generator_type,to;valenceflow=true,Hsample=Hsample) - effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) + IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,d6j_defbyrun,core_generator_type,valence_generator_type,to;valenceflow=true,Hsample=Hsample) + effOps = flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,d6j_defbyrun,dictMono,Operators,MatOp,restart_from_files,to) if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) set_sps_to_core!(binfo,HFobj) @@ -50,8 +50,28 @@ function imsrg_main(binfo::basedat,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::Hamilt end write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace;effOps=effOps) else - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,d6j_defbyrun,dictMono,Operators,MatOp,restart_from_files,to) + end + + if length(restart_from_files) >= 1 + println("cZ $(binfo.nuc.cZ) Z $(binfo.nuc.Z) cN $(binfo.nuc.cN) N $(binfo.nuc.N)") + if binfo.nuc.cZ != binfo.nuc.Z || binfo.nuc.cN != binfo.nuc.N + println("normal ordering...") + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;undo=true,OpeqH=true) + println("onebody@1 ", IMSRGobj.H.onebody[1][1,:]) + set_sps_to_core!(binfo,HFobj) + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;OpeqH=true) + println("onebody@2 ", IMSRGobj.H.onebody[1][1,:]) + for Op in effOps + set_sps_to_modelspace!(binfo,HFobj) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;undo=true,OpeqH=false) + set_sps_to_core!(binfo,HFobj) + getNormalOrderedO(HFobj,Op,Chan1b,Chan2bD,to;OpeqH=false) + end + end + write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace) end + return IMSRGobj end @@ -351,9 +371,9 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered,Chan2b) end end nchan += 1 - nket = length(kets) + nket = length(kets) if nket > 0 - if Tz == -2 # for addinv + if Tz == -2 # for addinv push!(ns_addinv,(nchan,nket,nhh,nph)) else nchanP += 1 @@ -370,13 +390,13 @@ function make_PandyaKets(emax::Int,HFobj::HamiltonianNormalOrdered,Chan2b) idxs = sortperm(nkets,rev=true) sortedChan2b = chan2b[] sorted_ns = NTuple{4,Int64}[] - dict_ch2ich = Dict{Int64,Int64}() + dict_ch2ich = zeros(Int64,length(Chan2b)) for (ich,idx) in enumerate(idxs) push!(sortedChan2b,Chan2b_Pandya[idx]) push!(sorted_ns,ns[idx]) ch = ns[idx][1] dict_ch2ich[ch] = ich - end + end return sorted_ns,ns_addinv,sortedChan2b,dict_ch2ich end @@ -384,26 +404,27 @@ function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD) Chan2b = Chan2bD.Chan2b MS = HFobj.modelspace; sps = MS.sps nch = length(Chan2b) - mats_nab = Matrix{Float64}[ ] - mats_nab_bar = Matrix{Float64}[ ] + mats_nab = Vector{Float64}[ ] + mats_nab_bar = Vector{Float64}[ ] for ch = 1:nch tkets = Chan2b[ch].kets nket = length(tkets) - mat_nab = zeros(Float64,nket,nket) - mat_nab_bar = zeros(Float64,nket,nket) + mat_nab = zeros(Float64,nket) + mat_nab_bar = zeros(Float64,nket) @inbounds for idx_ab = 1:nket a,b = tkets[idx_ab] na = sps[a].occ[1] nb = sps[b].occ[1] nab = 1.0 * (na * nb) nab_bar = 1.0 * (1-na)*(1-nb) - mat_nab[idx_ab,idx_ab] = nab - mat_nab_bar[idx_ab,idx_ab] = nab_bar + mat_nab[idx_ab] = nab + mat_nab_bar[idx_ab] = nab_bar end push!(mats_nab,mat_nab) push!(mats_nab_bar,mat_nab_bar) end return mats_nab,mats_nab_bar + # mats_* are now vectors though... end """ @@ -452,7 +473,7 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b phkets = Vector{Int64}[ ] PhaseMats = Matrix{Float64}[] dimmax = 0 - dict_ich_idx_from_ketcc = [ Dict{Int64,Int64}( ) for ich=1:nchPandya] + dict_ich_idx_from_ketcc = [ Dict{UInt64,Int64}( ) for ich=1:nchPandya] for ich = 1:nchPandya ch,nKet_cc,nhh,npp = numbers_Pandya[ich] nph_kets = nhh + npp @@ -463,7 +484,7 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b tbc = Chan2b_Pandya[ich]; tkets = tbc.kets target = dict_ich_idx_from_ketcc[ich] for (idx,ket) in enumerate(tkets) - tkey = get_nkey2_arr(ket) + tkey = get_nkey2_u(ket[1],ket[2]) target[tkey] = idx end end @@ -477,20 +498,37 @@ function prep_PandyaLookup(binfo::basedat,HFobj::HamiltonianNormalOrdered,Chan1b mats_nab,mats_nab_bar = prep_nab_bar_matrices(HFobj,Chan2bD) ### to prep. 122 util such as intermediate matrix util122 = prep122(HFobj,Chan1b,Chan2bD) + + + + Pandya3Channels = NTuple{3,Int64}[] + idxdict_nth = Dict{UInt64,Int64}() + hermite = true + for ich in eachindex(numbers_forAddInv) + ch = numbers_forAddInv[ich][1] + tbc = Chan2b[ch]; nKets = tbc.nkets + tkets = tbc.kets + for ibra in eachindex(tkets) + ketmin = ifelse(hermite,ibra,ibra+1) + for iket = ketmin:nKets + push!(Pandya3Channels, (ch,ibra,iket)) + idxdict_nth[get_nkey3_u(ch,ibra,iket)] = length(Pandya3Channels) + end + end + end + vec_flat = zeros(Float64, length(Pandya3Channels)) return PandyaObject(numbers_Pandya,numbers_forAddInv,Chan2b_Pandya,phkets,copy_1bmat,mats_nab,mats_nab_bar, - dict_ich_idx_from_ketcc,XYbars,Zbars,PhaseMats,tMat,dict_ch2ich,keys6j,util122,Mats_hh,Mats_pp,Mats_ph) + dict_ich_idx_from_ketcc,XYbars,Zbars,PhaseMats,tMat,dict_ch2ich,keys6j,util122,Mats_hh,Mats_pp,Mats_ph, + vec_flat,idxdict_nth,Pandya3Channels) end -function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers_ch,dWS,to,orientation="N") - Chan2b = Chan2bD.Chan2b +function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,nph_kets,d6j_lj,to,orientation="N";def_mode=false) MS = HFobj.modelspace; sps = MS.sps J_cc = tbc_cc.J tkets = tbc_cc.kets O2b = O.twobody - herm = ifelse(O.hermite,1.0,-1.0) - nph_kets = numbers_ch[3] + numbers_ch[4] - d6j_lj = dWS.d6j_lj - tdict = Chan2bD.dict_ch_idx_from_ket + herm = ifelse(O.hermite[1],1.0,-1.0) + ch_dict = Chan2bD.dict_ch_idx_from_ket hit_ph = 0 @inbounds for ibra in eachindex(tkets) bra_cc = tkets[ibra] @@ -518,7 +556,8 @@ function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers for iket_cc in eachindex(tkets) c,d = tkets[iket_cc] Tz = sps[a].tz + sps[d].tz - if Tz != (sps[b].tz + sps[c].tz);continue;end + if Tz != (sps[b].tz + sps[c].tz);continue;end + tdict = ch_dict[div(Tz+2,2)+1] jc = sps[c].j; jd = sps[d].j jmin = max(div(abs(ja-jd),2), div(abs(jc-jb),2)) jmax = min(div(ja+jd,2),div(jc+jb,2)) @@ -527,7 +566,7 @@ function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers jmax = ifelse(tf_skip&&jmax%2==1,jmax-1,jmax) if jmin > jmax; continue;end jstep = ifelse(tf_skip,2,1) - Obar = inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,tdict,O2b,Chan2b,d6j_lj) + Obar = inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,tdict,O2b,d6j_lj;def_mode=def_mode) if orientation == "N" # for Y Obar_ph[hit_ph+bra_shift,iket_cc] = Obar @@ -542,57 +581,71 @@ function DoPandyaTransformation(O::Operator,Obar_ph,tbc_cc,Chan2bD,HFobj,numbers return nothing end -function inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,subdict,O2b::Vector{Matrix{Float64}},Chan2b::Vector{chan2b},d6j_lj) +function flip_phase(o_a,o_b,j_a,j_b,J)::Float64 + if o_a <= o_b + return 1.0 + else + jflip_odd = (div(j_a+j_b,2)+J+1)%2 == 1 + return ifelse(jflip_odd,-1.0,1.0) + end +end + +function inner_sum_Pandya(jmin,jstep,jmax,a,b,c,d,ja,jb,jc,jd,J_cc,Tz,subdict, + O2b::Vector{Matrix{Float64}},d6j_lj;def_mode=false) Obar = 0.0 + J_cc2 = J_cc*2 + sqfac = ifelse(a==d,sqrt(2.0),1.0) * ifelse(c==b,sqrt(2.0),1.0) # equiv to t-counter part + flip_ad = ifelse(a>d,true,false); flip_cb = ifelse(c>b,true,false) for J_std = jmin:jstep:jmax - sixj = call_d6j(ja,jb,J_cc*2,jc,jd,J_std*2,d6j_lj) + sixj = call_d6j_defbyrun(ja,jb,J_cc2,jc,jd,J_std*2,d6j_lj;def_mode=def_mode) if abs(sixj) < 1.e-8;continue;end - tbme = lookup_twobody(a,d,c,b,ja,jd,jc,jb,J_std,Tz,subdict,O2b,Chan2b) - Obar -= (2*J_std+1) * sixj * tbme + tbme = lookup_twobody(a,d,c,b,flip_ad,flip_cb,J_std,Tz,subdict,O2b) + tbme *= sixj + tbme *= flip_phase(a,d,ja,jd,J_std) * flip_phase(c,b,jc,jb,J_std) + Obar -= hahat(J_std) * tbme end - return Obar + return Obar * sqfac end -function lookup_twobody(a::Int64,d::Int64,c::Int64,b::Int64,ja::Int64,jd::Int64,jc::Int64,jb::Int64,Jtar::Int64,Tz::Int64, - lookup::Dict{UInt64,NTuple{2,Int64}},O2b::Vector{Matrix{Float64}},Chan2b)::Float64 - phase = 1.0 - ch, idx_ad, phase_val = get_lookup_ketJT(a,d,ja,jd,Jtar,Tz,lookup) - phase *= phase_val - - tkets = Chan2b[ch].kets - #if tbc.J != Jtar;println("tbc.J != Jtar $Jtar");return 0.0; end - - ch_cb,idx_cb,phase_val = get_lookup_ketJT(c,b,jc,jb,Jtar,Tz,lookup) - phase *= phase_val - #if ch != ch_cb;println("ch != ch_cb"); return 0.0;end - - ta,td = tkets[idx_ad] - tc,tb = tkets[idx_cb] - sqfac = ifelse(ta==td,sqrt(2.0),1.0) * ifelse(tc==tb,sqrt(2.0),1.0) - sqfac *= phase - me = O2b[ch][idx_ad,idx_cb] - return me * sqfac +function lookup_twobody(a::Int64,d::Int64,c::Int64,b::Int64,flip_ad::Bool,flip_cb::Bool,J::Int64,Tz::Int64, + lookup::Dict{UInt64,NTuple{2,Int64}},O2b::Vector{Matrix{Float64}})::Float64 + nkey = UInt64(0) + if flip_ad + nkey = get_nkey3_ketJ(d,a,J) + else + nkey = get_nkey3_ketJ(a,d,J) + end + ch,idx_ad = lookup[nkey] + if flip_cb + nkey = get_nkey3_ketJ(b,c,J) + else + nkey = get_nkey3_ketJ(c,b,J) + end + idx_cb = lookup[nkey][2] + return O2b[ch][idx_ad,idx_cb] end -function get_lookup_ketJT(i::Int64,j::Int64,ji::Int64,jj::Int64,J::Int64,Tz::Int64,lookup::Dict{UInt64,NTuple{2,Int64}}) - phase = 1.0 - if i > j - nkey = get_nkey4_ketJT(j,i,J,Tz) - if (div(ji+jj,2)+J+1)%2 == 1 - phase *= -1.0 - end - ch, idx = lookup[nkey] - return ch, idx,phase - else - nkey = get_nkey4_ketJT(i,j,J,Tz) - ch, idx = lookup[nkey] - return ch, idx,phase - end +function sort_d6j_lj(d6j) + ret = Dict{UInt64,Float64}() + + allkeys = sort(collect(keys(d6j))) + for tkey in allkeys + ret[tkey] = d6j[tkey] + end + ## key check + count = 0 + for (ith,tkey) in enumerate(keys(d6j)) + skey = allkeys[ith] + println("count $count tkey $tkey skey $skey") + count += 1 + if count == 10;break;end + end + return ret end -function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,dWS, - core_generator,valence_generator,to;valenceflow=false,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, - restart_from_files=String[]) +function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,d6j_lj, + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, + restart_from_files=String[]) Chan2b = Chan2bD.Chan2b ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s @@ -628,11 +681,16 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR gatherer = ifelse(magnusmethod=="huntergather",deepcopy(IMSRGobj.Omega),nothing) nOmega = deepcopy(IMSRGobj.Omega) Nested = deepcopy(IMSRGobj.Omega) + + ## To define by run: d6j_lj + if !valenceflow + def_d6j_lj_by_run!(eta,Omega,HFobj,Chan2bD,d6j_lj,PandyaObj,to) + #d6j_lj = sort_d6j_lj(d6j_lj) + println("def-by-run d6j_lj done! ", length(keys(d6j_lj))) + end dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5 = get_non0omega_idxs(HFobj,nOmega,Chan2b) fvec = get_fvec_from_Op(s, nOmega, dict_idx_op_to_flatvec, dict_idx_flatvec_to_op) - # no need it, because this (VS-IMSRG case) overwrites IMSRG case - #gather_omega_sofar_write(Hsample, 0, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5) set_dictMonopole!(dictMono,HFobj,Hs.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) @@ -646,7 +704,7 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR ## OmegaCheck if magnusmethod == "huntergather" GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs, - ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) + ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,d6j_lj,PandyaObj,maxnormOmega,to) elseif magnusmethod == "" || magnusmethod == "split" NewOmega(s, Omega, nOmega, binfo, Chan2bD, HFobj, IMSRGobj) elseif magnusmethod == "no-split" || magnusmethod == "NS" @@ -658,10 +716,10 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR aOp!(eta,ds) ## Calc. Omega(s+ds) - BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Product(eta,Omega,nOmega,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) ## IMSRGobj.H updated to H(s+ds) - BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) @@ -669,14 +727,14 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR # remnant for IMSRG-Net sampling if Hsample && ( ( 15.0 <= s <= 20.00 || s == 30.0 || s == 50.0 ) || valenceflow) #(istep <=10 && valenceflow) Nested = deepcopy(IMSRGobj.Omega) - gather_omega_sofar_write(Hsample,istep, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) + gather_omega_sofar_write(Hsample,istep, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, d6j_lj, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) end print_flowstatus(istep,s,ncomm,norms,IMSRGobj,Chan2b) if sqrt(norms[3]^2+norms[4]^2) < eta_criterion || s >= smax aOp1_p_bOp2!(nOmega,Omega,1.0,0.0) write_omega_bin(binfo,Chan2b,IMSRGobj.n_written_omega[1],nOmega,s,IMSRGobj.H.zerobody[1]) - gather_omega_sofar_write(Hsample,istep+1, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) + gather_omega_sofar_write(Hsample,istep+1, s, fvec, Omega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, HFobj, IMSRGobj, dictMono, d6j_lj, PandyaObj,to,dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) #svd_Op_twobody(s,Omega,Chan2b;verbose=true,max_rank=20) IMSRGobj.n_written_omega[1] += 1 break @@ -686,21 +744,33 @@ function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSR if length(restart_from_files) >= 1 for (nth,fn) in enumerate(restart_from_files[1]) aOp!(Omega,0.0) - fvec = read_fvec_hdf5(fn) + fvec = read_fvec_hdf5(fn) s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) - BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) - println("Eemu(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) - if length(restart_from_files) >=2 - if length(restart_from_files[2]) >=1 - Hcopy = deepcopy(tmpOp) - fn = restart_from_files[2][nth] - fvec = read_fvec_hdf5(fn) - update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) - BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) - end + BCH_Transform(Omega,HFobj.H,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) + println("IMSRG from file $fn") + println("En(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + if length(restart_from_files) == 2 + Hcopy = deepcopy(tmpOp) + + # to check + # nw = 2 + # read_omega_bin!(binfo,Chan2b,nw,Omega;fn="vsrunlog_e4_em500/Omega_82794O18_2.bin") + # println("Onebody from Omega ", Omega.onebody[1][1,:]) + # s = parse(Float64,split(split(fn,"_s")[end],".h5")[1]) + # BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) + # println("p1b=> ", tmpOp.onebody[1][1,:]) + # + + fn = restart_from_files[2][nth] + fvec = read_fvec_hdf5(fn) + update_Op_with_fvec!(fvec,Omega,dict_idx_flatvec_to_op) + println("Onebody from fvecENN ", Omega.onebody[1][1,:]) + BCH_Transform(Omega,Hcopy,tmpOp,nOmega,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) + println("p1b=> ", tmpOp.onebody[1][1,:]) + + println("VSIMSRG from file $fn \nEn(s=",strip(@sprintf("%8.2f",s)),") = ",tmpOp.zerobody[1]) + aOp1_p_bOp2!(tmpOp,Hs,1.0,0.0) end end end @@ -718,8 +788,8 @@ function normHs(Hs::Operator) end function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, tmpOp, binfo, Chan1b, Chan2bD, - HFobj, IMSRGobj, dictMono, dWS, PandyaObj,to, - dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5) + HFobj, IMSRGobj, dictMono, d6j_lj, PandyaObj,to, + dict_idx_op_to_flatvec, dict_idx_flatvec_to_op,dict_if_idx_for_hdf5;debug_mode=true) if !Hsample; return nothing;end magnusmethod = IMSRGobj.magnusmethod #splitting = ifelse((magnusmethod!="" && magnusmethod!="split"),true,false) @@ -737,10 +807,10 @@ function gather_omega_sofar_write(Hsample::Bool, istep, s, fvec, oOmega, nOmega, for i = 1:nw aOp!(tOmega,0.0) read_omega_bin!(binfo,Chan2bD.Chan2b,i,tOmega) - BCH_Product(tOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Product(tOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) end - BCH_Product(nOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Product(nOmega,tildeO,tmpOp,tmpOp2,Nested,ncom,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) aOp1_p_bOp2!(tmpOp,tildeO,1.0,0.0) else aOp1_p_bOp2!(nOmega,tildeO,1.0,0.0) @@ -901,12 +971,12 @@ function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Opera end """ - GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) + GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,d6j_lj,PandyaObj,maxnormOmega,to) This may not be used now. """ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, - H0,Hs,ncomm,norms,Chan1b::chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,dWS,PandyaObj,maxnormOmega,to) where Op<:Operator + H0,Hs,ncomm,norms,Chan1b::chan1b,Chan2bD,HFobj,IMSRGobj,dictMono,d6j_lj,PandyaObj,maxnormOmega,to) where Op<:Operator MS = HFobj.modelspace; p_sps =MS.p_sps; n_sps=MS.n_sps Chan2b = Chan2bD.Chan2b maxnormOmega = IMSRGobj.maxnormOmega @@ -915,13 +985,27 @@ function GatherOmega(Omega::Op,nOmega::Op,gatherer::Op,tmpOp::Op,Nested::Op, return false end aOp!(gatherer,0.0) - BCH_Product(nOmega,Omega,gatherer,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) - BCH_Transform(gatherer,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Product(nOmega,Omega,gatherer,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) + BCH_Transform(gatherer,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_lj,PandyaObj,to) set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) aOp1_p_bOp2!(gatherer,Omega,1.0,0.0) return true end +function debug_print(debugmode,Hs,Omega,eta,label;ch=1) + if debugmode == 2 + label *= ";ch1" + print_vec("Omega($label ,ch=$ch) \t",Omega.twobody[ch][1,:]) + print_vec("Eta($label ,ch=$ch) \t",eta.twobody[ch][1,:]) + elseif debugmode == 1 + println("proton 1b($label):") + for i=1:size(Hs.onebody[1])[1] + print_vec("",Hs.onebody[1][i,:]) + end + end + return nothing +end + """ Gethhph(kets,sps) @@ -962,10 +1046,10 @@ function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=1.0,maxnormOmega=0.25, fp = copy(HFobj.H.onebody[1]) fn = copy(HFobj.H.onebody[2]) Gamma = deepcopy(HFobj.H.twobody) - Hs = Operator([E0],[fp,fn],Gamma,true,false) + Hs = Operator([E0],[fp,fn],Gamma,[true],[false]) H0 = deepcopy(Hs) - eta = Operator([0.0],[copy(0.0 .*fp),copy(0.0 .*fn)],0.0 .*deepcopy(Gamma),false,true) - Omega = Operator([0.0],[copy(0.0 .*fp),copy(0.0 .*fn)], 0.0 .*deepcopy(Gamma),false,true) + eta = Operator([0.0],[copy(0.0 .*fp),copy(0.0 .*fn)],0.0 .*deepcopy(Gamma),[false],[true]) + Omega = Operator([0.0],[copy(0.0 .*fp),copy(0.0 .*fn)], 0.0 .*deepcopy(Gamma),[false],[true]) n_written_omega = [0] Ncomm =[0] magnusmethod = "" @@ -980,16 +1064,16 @@ function init_IMSRGobject(HFobj,filename;smax=500.0,dsmax=1.0,maxnormOmega=0.25, end """ - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,dictMono,dWS,Operators,to) + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d6j_lj,dictMono,Operators,to) consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,dictMono,Operators,MatOp,restart_from_files,to) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,d6j_defbyrun,dictMono,Operators,MatOp,restart_from_files,to) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" println("Operator:$c_op") - eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to) + eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,d6j_defbyrun,dictMono,MatOp,restart_from_files,to) push!(effOperators,eOp) else println("IMSRG flow of Operator=$c_op is not supported now ") diff --git a/src/NuclearToolkit.jl b/src/NuclearToolkit.jl index 60594550..14d3704e 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -6,9 +6,11 @@ using Combinatorics using FLoops using Glob using HDF5 +using KrylovKit using LatinHypercubeSampling using LaTeXStrings using LinearAlgebra +using MKL # for intel machine using MPI using Printf using Random @@ -66,6 +68,7 @@ include("ShellModel/eigenvector_continuation.jl") include("ShellModel/KSHELL.jl") include("ShellModel/betadecay.jl") include("ShellModel/trans_snt_msnt.jl") +include("ShellModel/variational_ansatz.jl") export read_smsnt export main_sm,samplerun_sm # from shellmodel. export prepEC,solveEC,solveEC_UQ # from eigenvector_continuation.jl diff --git a/src/ShellModel/eigenvector_continuation.jl b/src/ShellModel/eigenvector_continuation.jl index 2ba4dec0..90e0c920 100644 --- a/src/ShellModel/eigenvector_continuation.jl +++ b/src/ShellModel/eigenvector_continuation.jl @@ -16,15 +16,15 @@ function myCholesky!(tmpA,ln::Int64,cLL::LowerTriangular{Float64,Array{Float64,2 for j=1:i-1 cLL[i,j] = tmpA[i,j] for k = 1:j-1 - cLL[i,j] += - cLL[i,k]*cLL[j,k] + cLL[i,j] += - cLL[i,k]*cLL[j,k] end - cLL[i,j] = cLL[i,j] / cLL[j,j] + cLL[i,j] = cLL[i,j] / cLL[j,j] end cLL[i,i] = tmpA[i,i] for j=1:i-1 cLL[i,i] += -cLL[i,j]^2 end - cLL[i,i] = sqrt(cLL[i,i]) + cLL[i,i] = sqrt(cLL[i,i]) end nothing end @@ -110,7 +110,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; to = TimerOutput() sntf = Hs[1] Anum = parse(Int64, match(reg,target_nuc).match) - lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsnt(sntf,Anum) + lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) hw, bpar = init_ho_by_mass(Anum,1) # mass formula if 16<= Anum <= 40 hw, bpar = init_ho_by_mass(Anum,2) # 2: mass formula for sd-shell @@ -123,10 +123,10 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) - pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,mstates_p,mz_p,vp, - n_sps,mstates_n,mz_n,vn,Mtot) - oPP,oNN,oPNu,oPNd = prep_J(tdims,p_sps,n_sps,mstates_p,mstates_n, + msps_p,msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) + pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,msps_p,mz_p,vp, + n_sps,msps_n,mz_n,vn,Mtot) + oPP,oNN,oPNu,oPNd = prep_J(tdims,p_sps,n_sps,msps_p,msps_n, pbits,nbits) mdim = tdims[end] lblock=length(pbits) @@ -135,18 +135,11 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; for (iter,sntf) in enumerate(Hs) @timeit to "make sample" begin println("sntf: $sntf") - lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsnt(sntf,Anum) - bV1,V1 = HbitT1(p_sps,n_sps,mstates_p,mstates_n,labels,TBMEs) - bVpn,Vpn,delMs = Hbitpn(p_sps,n_sps,mstates_p,mstates_n, - labels[3],TBMEs[3]) - ppinfo = prep_pp(mstates_p,pbits,bV1[1],V1[1]) - nninfo = prep_nn(mstates_n,nbits,bV1[2],V1[2]) - bV1 = nothing - l_pbit = length(mstates_p);l_nbit = length(mstates_n) - bis,bfs,p_NiNfs,n_NiNfs,num_task = prep_pn(lblock,tdims, - l_pbit,l_nbit, - pbits,nbits, - Mps,delMs,bVpn,Vpn) + lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) + pp_2bjump,nn_2bjump = prep_Hamil_T1(p_sps,n_sps,msps_p,msps_n,pbits,nbits,labels,TBMEs) + bVpn,Vpn,delMs = prep_Hamil_pn(p_sps,n_sps,msps_p,msps_n,labels[3],TBMEs[3]) + l_pbit = length(msps_p);l_nbit = length(msps_n) + bis,bfs,p_NiNfs,n_NiNfs,num_task = prep_pn(lblock,pbits,nbits,Mps,delMs,bVpn,Vpn) bVpn=nothing block_tasks = make_distribute(num_task) @@ -166,7 +159,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; initialize_wf(vks[1],"rand",tJ,mdim) @timeit to "Lanczos" elit = TRL(vks,uks,Tmat,itmin, pbits,nbits,jocc_p,jocc_n,SPEs, - ppinfo,nninfo,bis,bfs,block_tasks, + pp_2bjump,nn_2bjump,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn, eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, tdims,num_ev,num_history,lm,ls,en, @@ -183,8 +176,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; Jv = zeros(Float64,mdim) for (nth,Rv) in enumerate(Rvecs) Jv .= 0.0 - operate_J!(Rv,Jv,pbits,nbits,tdims, - Jidxs,oPP,oNN,oPNu,oPNd) + operate_J!(Rv,Jv,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd) Js[nth] += dot(Rv,Jv) end totJs = J_from_JJ1.(Js) @@ -198,7 +190,7 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; end if calc_moment @timeit to "moment" tx_mom = eval_moment(Mtot,Rvecs,totJs,p_sps,n_sps, - mstates_p,mstates_n,tdims, + msps_p,msps_n,tdims, jocc_p,jocc_n,pbits,nbits,bpar, gfactors,effcharge) if tx_mom != "";print(tx_mom);end @@ -252,13 +244,13 @@ function prepEC(Hs,target_nuc,num_ev,num_ECsample,tJ,mode; zeros(Float64,length(n_sps)) ] for Nij = 1:length(idxs) ] calcOBTD(OBTDs,idxs,p_sps,n_sps, - mstates_p,mstates_n,tdims, + msps_p,msps_n,tdims, jocc_p,jocc_n,pbits,nbits,svecs) end @timeit to "prepTBTD" begin opTBTD1,pjumps,njumps,bif_idxs = prepTBTD(tJ,idxs,p_sps,n_sps, - mstates_p,mstates_n, + msps_p,msps_n, pbits,nbits, labels,TBMEs,svecs, tdims,Mps) @@ -350,14 +342,14 @@ function solveEC(Hs,target_nuc,tJNs; to = TimerOutput() sntf = Hs[1] Anum = parse(Int64, match(reg,target_nuc).match) - lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsnt(sntf,Anum) + lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) hw, bpar = init_ho_by_mass(Anum,1) # mass formula if 16<= Anum <= 40 hw, bpar = init_ho_by_mass(Anum,2) # 2: mass formula for sd-shell end target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) + msps_p,msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) #println("nuc: $target_el") exlines = "" try @@ -374,8 +366,8 @@ function solveEC(Hs,target_nuc,tJNs; for (jidx,tmp) in enumerate(tJNs) tJ,num_ev_target = tmp Mtot = tJ - pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,mstates_p,mz_p,vp, - n_sps,mstates_n,mz_n,vn,Mtot) + pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,msps_p,mz_p,vp, + n_sps,msps_n,mz_n,vn,Mtot) mdim = tdims[end] @timeit to "read TDmat" begin inpf = tdmatpath*target_nuc*"_J"*string(tJ)*".dat" @@ -408,7 +400,7 @@ function solveEC(Hs,target_nuc,tJNs; sntf = Hs[sntidx] tMat .= 0.0 @timeit to "Hmat" begin - lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsnt(sntf,Anum) + lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) MEs = [SPEs[1],SPEs[2],oTBMEs] MEs = [(MEs...)...] for (idx,TD) in enumerate(TDs) @@ -418,9 +410,10 @@ function solveEC(Hs,target_nuc,tJNs; end @timeit to "Gen. Eigen" begin mul!(tMat,Linv,Hmat) - mul!(tildH,Linv',tMat) - vals,vecs = real.(Arpack.eigs(tildH,nev=num_ev_target,which=:SR, - tol=1.e-8, maxiter=300)) + mul!(tildH,Linv',tMat) + #vals,vecs = real.(Arpack.eigs(tildH,nev=num_ev_target,which=:SR,tol=1.e-8, maxiter=300)) + vals = real.(eigsolve(tildH,num_ev_target,:SR;tol=1.e-8, maxiter=300)[1])[1:num_ev_target] + println("vals $vals ln $(length(vals)) num_ev_target $num_ev_target") if verbose print_vec("$target_nuc 2J=$tJ En(EC)",vals) end @@ -483,7 +476,7 @@ function solveEC_UQ(Hs,target_nuc,tJNs,Erefs,errors; end target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) + msps_p,msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) println("nuc: $target_nuc") Dims = Int64[] @@ -729,8 +722,9 @@ function intMCMC(itnum_MCMC,burnin,var_M,iThetas,Theta,c_Theta,Vint,Vopt, BLAS.gemm!('N','N',1.0,Linv,Hmat,0.0,tMat) BLAS.gemm!('T','N',1.0,Linv,tMat,0.0,tildH) - @timeit to "Arpack" vals = real.(Arpack.eigs(tildH,nev=num_ev_target,which=:SR, - tol=1.e-8, maxiter=300))[1] + #@timeit to "Arpack" vals = real.(Arpack.eigs(tildH,nev=num_ev_target,which=:SR,tol=1.e-8, maxiter=300))[1] + vals = real.(eigsolve(tildH,num_ev_target,:SR;tol=1.e-8, maxiter=300)[1])[1:num_ev_target] + nllh += L2_llh(vals,Erefs[jidx],errors[jidx]) if itM > burnin @timeit to "push" for i=1:num_ev_target @@ -835,9 +829,9 @@ function intMCMC_PT(itnum_MCMC,burnin,var_M,Ts, BLAS.gemm!('N','N',1.0,Linv,Hmat,0.0,tMat) BLAS.gemm!('T','N',1.0,Linv,tMat,0.0,tildH) - @timeit to "Arpack" begin - Eval .= Arpack.eigs(tildH,nev=num_ev_target, - which=:SR,tol=1.e-6,maxiter=150)[1] + @timeit to "eigsolve" begin + #Eval .= Arpack.eigs(tildH,nev=num_ev_target,which=:SR,tol=1.e-6,maxiter=150)[1] + Eval .= real.(eigsolve(tildH,num_ev_target,:SR)[1])[1:num_ev_target] end nllhs[ridx] += L2_llh(Eval,Erefs[jidx],errors[jidx];T=Ts[ridx]) if ridx == 1 @@ -1174,7 +1168,7 @@ struct Tridx end function calcOBTD(OBTDs,idxs,p_sps,n_sps, - mstates_p,mstates_n, + msps_p,msps_n, tdims, jocc_p,jocc_n, pbits,nbits, @@ -1239,16 +1233,11 @@ struct T0ifc fac::Float64 end -function prepTBTD(tJ,idxs,p_sps,n_sps, - mstates_p::Array{Array{Int64,1},1}, - mstates_n::Array{Array{Int64,1},1}, - pbits,nbits, - labels,TBMEs, - wfs::Array{Array{Float64,1}}, - tdims,Mps) +function prepTBTD(tJ,idxs,p_sps,n_sps,msps_p::Array{Array{Int64,1},1},msps_n::Array{Array{Int64,1},1}, + pbits,nbits,labels,TBMEs,wfs::Array{Array{Float64,1}},tdims,Mps) lblock=length(pbits) - lp = length(mstates_p); ln = length(mstates_n) - mstates = [mstates_p,mstates_n] + lp = length(msps_p); ln = length(msps_n) + mstates = [msps_p,msps_n] sps = [p_sps,n_sps] loffs = [ 0, length(p_sps)] TBTD1 = [ T1ifc[ ] , T1ifc[] ] @@ -1331,7 +1320,7 @@ function prepTBTD(tJ,idxs,p_sps,n_sps, delMs = Int64[] for j = 1:lp for i = 1:lp - push!(delMs,mstates_p[i][5]-mstates_p[j][5]) + push!(delMs,msps_p[i][5]-msps_p[j][5]) end end unique!(delMs);sort!(delMs,rev=true) @@ -1364,10 +1353,10 @@ function prepTBTD(tJ,idxs,p_sps,n_sps, for (nth,ME) in enumerate(TBMEs[vrank]) a,b,c,d,totJ,vidx = labels[vrank][nth] J2 = 2*totJ - ja,ma_s,ma_idxs = possible_mz(p_sps[a],mstates_p) - jc,mc_s,mc_idxs = possible_mz(p_sps[c],mstates_p) - jb,mb_s,mb_idxs = possible_mz(n_sps[b-loff],mstates_n) - jd,md_s,md_idxs = possible_mz(n_sps[d-loff],mstates_n) + ja,ma_s,ma_idxs = possible_mz(p_sps[a],msps_p) + jc,mc_s,mc_idxs = possible_mz(p_sps[c],msps_p) + jb,mb_s,mb_idxs = possible_mz(n_sps[b-loff],msps_n) + jd,md_s,md_idxs = possible_mz(n_sps[d-loff],msps_n) for (ic,mc) in enumerate(mc_s) initialize_tvec!(vec_ani_p); vec_ani_p[mc_idxs[ic]] = true bit_c = bitarr_to_int(vec_ani_p) diff --git a/src/ShellModel/lanczos_methods.jl b/src/ShellModel/lanczos_methods.jl index 6f10528b..34a192a2 100644 --- a/src/ShellModel/lanczos_methods.jl +++ b/src/ShellModel/lanczos_methods.jl @@ -1,9 +1,10 @@ function TRL(vks,uks,Tmat,k, pbits,nbits,jocc_p,jocc_n, - SPEs,ppinfo,nninfo,bis,bfs,block_tasks, + SPEs,pp_2bjump,nn_2bjump,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn, - eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, + eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, tdims,num_ev,num_history,lm,ls,en,tol,to,doubleLanczos=false,checkorth=false) + mdim = tdims[end] TF=[false] @@ -25,10 +26,10 @@ function TRL(vks,uks,Tmat,k, for it = k:lm-1 vk =vks[it]; vkp1 =vks[it+1] @timeit to "operate H" begin - operate_H!(vk,vkp1, + operate_H!(vks[it],vks[it+1],vks[it+2], pbits,nbits, jocc_p,jocc_n,SPEs, - ppinfo,nninfo, + pp_2bjump,nn_2bjump, tdims,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to) end @@ -46,12 +47,10 @@ function TRL(vks,uks,Tmat,k, if doubleLanczos if tbeta < Jtol;TF[1]=true;elit=it;break;end @timeit to "JJ lanczos" begin - for i =2:length(Jvs);Jvs[i] .=0.0;end + for i = 2:length(Jvs);Jvs[i] .=0.0;end Jmat .= 0.0;JTF[1] = false Jvs[1] .= vkp1 - Jlanczos(Jvs,Jmat,TF,JTF,Jtol,Jvret, - pbits,nbits,tdims,eval_jj, - Jidxs,oPP,oNN,oPNu,oPNd,beta_J,to) + Jlanczos(Jvs,Jmat,TF,JTF,Jtol,Jvret,pbits,nbits,tdims,eval_jj,Jidxs,oPP,oNN,oPNu,oPNd,beta_J,to) vkp1 .= Jvs[1] if TF[1];elit=it;break;end end @@ -104,15 +103,11 @@ function Jlanczos(Jvs,Jmat,TF,JTF,Jtol,Jvret, return nothing end -function operate_H!(wf,twf, - pbits,nbits, - jocc_p,jocc_n, - SPEs,ppinfo,nninfo, - tdims,bis,bfs,block_tasks, - p_NiNfs,n_NiNfs,Vpn, - Mps,delMs, - to=nothing) - #lblock = length(pbits) +function get_mscheme_idx()::Int64 + +end + +function operate_H!(wf,twf,vkp2,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,tdims,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to=nothing) @inbounds @threads for bi in block_tasks if bi==0; continue;end #empty job ret = [0,0,0]; ret2 = [0,0,0] @@ -120,9 +115,8 @@ function operate_H!(wf,twf, l_Np = length(pbits[bi]) l_Nn = length(nbits[bi]) offset = idim -l_Nn - #@timeit to "pn1" begin - @inbounds for (bfidx,bf) in enumerate(bfs[bi]) + for (bfidx,bf) in enumerate(bfs[bi]) bisearch!(delMs,Mps[bf]-Mps[bi],ret) #!! bf = bfs[bi][j] Vs = Vpn[ret[1]] fdim = tdims[bf] @@ -130,23 +124,22 @@ function operate_H!(wf,twf, p_NiNf = p_NiNfs[bi][bfidx] n_NiNf = n_NiNfs[bi][bfidx] off_f = fdim-l_Nn_f - @inbounds for (nth,V) in enumerate(Vs) + for (nth,V) in enumerate(Vs) Npifs = p_NiNf[nth]; Nnifs = n_NiNf[nth] - @inbounds for Npif in Npifs - tMi = offset+ Npif.i .* l_Nn - tMf = off_f + Npif.f .* l_Nn_f + for Npif in Npifs + tMi = offset+ Npif.i * l_Nn + tMf = off_f + Npif.f * l_Nn_f phase_p = Npif.phase - @inbounds for Nnif in Nnifs + for Nnif in Nnifs Mi = tMi + Nnif.i; Mf = tMf + Nnif.f phase_n = Nnif.phase - twf[Mi] += ifelse(phase_p!=phase_n,-V,V) .* wf[Mf] + twf[Mi] += ifelse(phase_p!=phase_n,-V,V) * wf[Mf] end end end end - #end #@timeit to "pn2" begin - @inbounds for j = 1:length(bis[bi])-1 #### tbf = bi !!! + for j = 1:length(bis[bi])-1 #### tbf = bi !!! tbi = bis[bi][j] bisearch!(delMs,Mps[bi]-Mps[tbi],ret) bisearch_ord!(bfs[tbi],bi,ret2) @@ -155,70 +148,63 @@ function operate_H!(wf,twf, p_NiNf = p_NiNfs[tbi][ret2[1]] n_NiNf = n_NiNfs[tbi][ret2[1]] off_f = fdim - l_Nn_i - @inbounds for (nth,V) in enumerate(Vpn[ret[1]]) + for (nth,V) in enumerate(Vpn[ret[1]]) Npifs = p_NiNf[nth] Nnifs = n_NiNf[nth] - @inbounds for Npif in Npifs + for Npif in Npifs tMi = off_f + Npif.i *l_Nn_i #idim <-> fdim tMf = offset + Npif.f*l_Nn phase_p = Npif.phase - @inbounds for Nnif in Nnifs + for Nnif in Nnifs Mi = tMi + Nnif.i; Mf = tMf + Nnif.f phase_n = Nnif.phase - twf[Mf] += ifelse(phase_p!=phase_n,-V,V) .* wf[Mi] + twf[Mf] += ifelse(phase_p!=phase_n,-V,V) * wf[Mi] end end end end - #end #@timeit to "pp/nn" begin ### pp/nn interaction - @inbounds for (Npi,tinfo) in enumerate(ppinfo[bi]) + for (Npi,tinfo) in enumerate(pp_2bjump[bi]) tMi = offset + Npi*l_Nn - @inbounds for (jj,tmp) in enumerate(tinfo) + for (jj,tmp) in enumerate(tinfo) tMf = offset + l_Nn*tmp.f fac = tmp.coef - @inbounds for nidx = 1:l_Nn + for nidx = 1:l_Nn Mi = tMi + nidx; Mf = tMf + nidx - twf[Mf] += fac .* wf[Mi] - twf[Mi] += fac .* wf[Mf] + twf[Mf] += fac * wf[Mi] + twf[Mi] += fac * wf[Mf] end end end - @inbounds for (Nni,tinfo) in enumerate(nninfo[bi]) + for (Nni,tinfo) in enumerate(nn_2bjump[bi]) tMi = offset + Nni - @inbounds for (jj,tmp) in enumerate(tinfo) + for (jj,tmp) in enumerate(tinfo) tMf = offset + tmp.f fac = tmp.coef - @inbounds for pidx = 1:l_Np + for pidx = 1:l_Np Mi = tMi + pidx*l_Nn; Mf = tMf + pidx*l_Nn - twf[Mf] += fac .* wf[Mi] - twf[Mi] += fac .* wf[Mf] + twf[Mf] += fac * wf[Mi] + twf[Mi] += fac * wf[Mf] end end end - #end + #@timeit to "1b" begin ### one-body operator - @inbounds for pidx = 1:l_Np + for pidx = 1:l_Np tMi = offset + pidx*l_Nn - @inbounds for nidx =1:l_Nn + for nidx =1:l_Nn Mi = tMi + nidx twf[Mi] += (dot(SPEs[1],jocc_p[bi][pidx])+ - dot(SPEs[2],jocc_n[bi][nidx])) .* wf[Mi] + dot(SPEs[2],jocc_n[bi][nidx])) * wf[Mi] end end - #end end return nothing end -function diagonalize_T!(k::Int64,num_ev::Int64, - Tmat, - en::Array{Array{Float64,1}}, - num_history::Int64, - TF::Array{Bool,1}, - tol::Float64) +function diagonalize_T!(k::Int64,num_ev::Int64,Tmat,en::Array{Array{Float64,1}},num_history::Int64, TF::Array{Bool,1}, tol::Float64) for ith = num_history:-1:2 en[ith] .= en[ith-1] end @@ -229,7 +215,7 @@ function diagonalize_T!(k::Int64,num_ev::Int64, end function TRBL(q,vks,uks,Tmat,Beta_H,pbits,nbits,jocc_p,jocc_n,SPEs, - ppinfo,nninfo,bis,bfs,block_tasks, + pp_2bjump,nn_2bjump,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn,tdims, eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, num_ev,num_history,lm,ls_sub,en,tol,to, @@ -254,9 +240,7 @@ function TRBL(q,vks,uks,Tmat,Beta_H,pbits,nbits,jocc_p,jocc_n,SPEs, if doubleLanczos @timeit to "JJ lanczos" begin Jvs[1] .= vks[1] - bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret, - pbits,nbits,tdims,eval_jj, - Jidxs,oPP,oNN,oPNu,oPNd,to,Beta_H,U,Mat) + bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret,pbits,nbits,tdims,eval_jj,Jidxs,oPP,oNN,oPNu,oPNd,to,Beta_H,U,Mat) vks[1] .= Jvs[1];Beta_J .= 0.0;JTF[1]=false for i=1:lnJ;Jvs[i] .= 0.0;end V = vks[1] @@ -269,7 +253,7 @@ function TRBL(q,vks,uks,Tmat,Beta_H,pbits,nbits,jocc_p,jocc_n,SPEs, HV = vks[it+1] @timeit to "bl_operateH" begin bl_operate_H!(q,V,HV,pbits,nbits, - jocc_p,jocc_n,SPEs,ppinfo,nninfo, + jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump, tdims,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to) end @@ -295,8 +279,7 @@ function TRBL(q,vks,uks,Tmat,Beta_H,pbits,nbits,jocc_p,jocc_n,SPEs, for i=2:lnJ; Jvs[i] .= 0.0; end JTF[1] = false; Jmat .= 0.0;Jvs[1] .= HV Vt .= 0.0; R .= 0.0 - bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret,pbits,nbits, - tdims,eval_jj,Jidxs,oPP,oNN,oPNu,oPNd,to,Beta_H,U,Mat) + bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret,pbits,nbits,tdims,eval_jj,Jidxs,oPP,oNN,oPNu,oPNd,to,Beta_H,U,Mat) HV .= Jvs[1]; Beta_J .=0.0 end end @@ -328,7 +311,7 @@ end # wf:V, twf:HV function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, - SPEs,ppinfo,nninfo,tdims,bis,bfs,block_tasks, + SPEs,pp_2bjump,nn_2bjump,tdims,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Vpn, Mps,delMs,to=nothing) #lblock = length(pbits) @inbounds @threads for bi in block_tasks @@ -350,8 +333,8 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, @inbounds for (nth,V) in enumerate(Vs) Npifs = p_NiNf[nth]; Nnifs = n_NiNf[nth] @inbounds for Npif in Npifs - tMi = offset+ Npif.i .* l_Nn - tMf = off_f + Npif.f .* l_Nn_f + tMi = offset+ Npif.i * l_Nn + tMf = off_f + Npif.f * l_Nn_f phase_p = Npif.phase @inbounds for Nnif in Nnifs Mi = tMi + Nnif.i; Mf = tMf + Nnif.f @@ -360,7 +343,7 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, w_f = @views twf[:,Mi] w_i = @views wf[:,Mf] @inbounds for b=1:q - w_f[b] += coeff .* w_i[b] + w_f[b] += coeff * w_i[b] end end end @@ -391,7 +374,7 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, w_f = @views twf[:,Mf] w_i = @views wf[:,Mi] @inbounds for b=1:q - w_f[b] += coeff .* w_i[b] + w_f[b] += coeff * w_i[b] end end end @@ -400,7 +383,7 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, #end #@timeit to "pp/nn" begin ### pp/nn interaction - @inbounds for (Npi,tinfo) in enumerate(ppinfo[bi]) + @inbounds for (Npi,tinfo) in enumerate(pp_2bjump[bi]) tMi = offset + Npi*l_Nn @inbounds for (jj,tmp) in enumerate(tinfo) tMf = offset + l_Nn*tmp.f @@ -412,13 +395,13 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, w_f2 = @views twf[:,Mi] w_i2 = @views wf[:,Mf] @inbounds for b=1:q - w_f1[b] += fac .* w_i1[b] - w_f2[b] += fac .* w_i2[b] + w_f1[b] += fac * w_i1[b] + w_f2[b] += fac * w_i2[b] end end end end - @inbounds for (Nni,tinfo) in enumerate(nninfo[bi]) + @inbounds for (Nni,tinfo) in enumerate(nn_2bjump[bi]) tMi = offset + Nni @inbounds for (jj,tmp) in enumerate(tinfo) tMf = offset + tmp.f @@ -430,8 +413,8 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, w_f2 = @views twf[:,Mi] w_i2 = @views wf[:,Mf] @inbounds for b=1:q - w_f1[b] += fac .* w_i1[b] - w_f2[b] += fac .* w_i2[b] + w_f1[b] += fac * w_i1[b] + w_f2[b] += fac * w_i2[b] end end end @@ -448,7 +431,7 @@ function bl_operate_H!(q,wf,twf,pbits,nbits,jocc_p,jocc_n, w_f = @views twf[:,Mi] w_i = @views wf[:,Mi] @inbounds for b=1:q - w_f[b] += coeff .* w_i[b] + w_f[b] += coeff * w_i[b] end end @@ -522,7 +505,7 @@ function bl_ThickRestart(q,vks,uks,R,Tmat,inow,ls_sub,mdim,Vt) idx = q*(j-1) +bj fac = vecs[idx,k] @inbounds for m=1:mdim - uk[b,m] += fac .* v[m] + uk[b,m] += fac * v[m] end end end @@ -549,10 +532,8 @@ function bl_ThickRestart(q,vks,uks,R,Tmat,inow,ls_sub,mdim,Vt) return nothing end -function bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret, - pbits,nbits,tdims,eval_jj, - Jidxs,oPP,oNN,oPNu,oPNd,to,bnout, - U,Mat;verbose=false) +function bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret,pbits,nbits,tdims,eval_jj, + Jidxs,oPP,oNN,oPNu,oPNd,to,bnout,U,Mat;verbose=false) mdim = tdims[end] lnJ = length(Jvs) itmin = 1;itmax = lnJ-1; inow = 0 @@ -608,11 +589,7 @@ function bl_JJ_Lanczos(q,Jvs,Jmat,Vt,R,Beta_J,JTF,Jtol,Jvret, return nothing end -function bl_operate_J!(q,Rvec,Jv, - pbits,nbits,tdims, - Jidxs, - oPP,oNN,oPNu,oPNd, - beta_J=1.0) +function bl_operate_J!(q,Rvec,Jv,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd,beta_J=1.0) lblock=length(pbits) @inbounds @threads for bi in Jidxs if bi==0;continue;end @@ -623,7 +600,7 @@ function bl_operate_J!(q,Rvec,Jv, opNN = oNN[bi] offset = idim-lNn @inbounds for tmp in opPP - Npi =tmp.Mi; Npf=tmp.Mf; fac=tmp.fac .* beta_J + Npi =tmp.Mi; Npf=tmp.Mf; fac=tmp.fac * beta_J tMi = offset + Npi*lNn tMf = offset + Npf*lNn @inbounds for nidx = 1:lNn @@ -633,13 +610,13 @@ function bl_operate_J!(q,Rvec,Jv, w_f2 = @views Jv[:,Mi] w_i2 = @views Rvec[:,Mf] @inbounds for b=1:q - w_f1[b] += fac .* w_i1[b] - w_f2[b] += fac .* w_i2[b] + w_f1[b] += fac * w_i1[b] + w_f2[b] += fac * w_i2[b] end end end @inbounds for tmp in opNN #nn - Nni =tmp.Mi; Nnf=tmp.Mf; fac=tmp.fac .* beta_J + Nni =tmp.Mi; Nnf=tmp.Mf; fac=tmp.fac * beta_J tMi = offset + Nni tMf = offset + Nnf @inbounds for pidx = 1:lNp @@ -649,8 +626,8 @@ function bl_operate_J!(q,Rvec,Jv, w_f2 = @views Jv[:,Mi] w_i2 = @views Rvec[:,Mf] @inbounds for b=1:q - w_f1[b] += fac .* w_i1[b] - w_f2[b] += fac .* w_i2[b] + w_f1[b] += fac * w_i1[b] + w_f2[b] += fac * w_i2[b] end end end @@ -665,7 +642,7 @@ function bl_operate_J!(q,Rvec,Jv, @inbounds for top in operator pj = top.pjump nj = top.njump - fac =top.fac .* beta_J + fac =top.fac * beta_J @inbounds for tmp_p in pj phase_p=tmp_p.phase tMi = off_i + tmp_p.i * l_Nn_i @@ -677,7 +654,7 @@ function bl_operate_J!(q,Rvec,Jv, coeff = ifelse(phase_p!=phase_n,-fac,fac) w_f = @views Jv[:,Mf]; w_i = @views Rvec[:,Mi] @inbounds for b=1:q - w_f[b] += coeff .* w_i[b] + w_f[b] += coeff * w_i[b] end end end @@ -693,7 +670,7 @@ function bl_operate_J!(q,Rvec,Jv, @inbounds for top in operator pj = top.pjump nj = top.njump - fac = top.fac .* beta_J + fac = top.fac * beta_J @inbounds for tmp_p in pj phase_p=tmp_p.phase tMi = off_i + tmp_p.i * l_Nn_i @@ -705,7 +682,7 @@ function bl_operate_J!(q,Rvec,Jv, coeff = ifelse(phase_p!=phase_n,-fac,fac) w_f = @views Jv[:,Mf]; w_i = @views Rvec[:,Mi] @inbounds for b=1:q - w_f[b] += coeff .* w_i[b] + w_f[b] += coeff * w_i[b] end end end diff --git a/src/ShellModel/shellmodel_main.jl b/src/ShellModel/shellmodel_main.jl index ff56cb6e..055cc5fe 100644 --- a/src/ShellModel/shellmodel_main.jl +++ b/src/ShellModel/shellmodel_main.jl @@ -1,15 +1,9 @@ -const element = ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", - "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", - "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", - "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", - "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", - "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", - "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", - "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", - "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", - "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", - "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", - "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] +const element = ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca", + "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og"] const reg = r"[0-9]+" @@ -32,6 +26,13 @@ struct Jpninfo njump::Array{ifph,1} end +""" +Struct to store 2b-jumps (T=1). + +This includes the following information: +`f::Int64` the final index `f` for a given index `i`/ +`coef::Float64` the coefficient of the 2b-jump. +""" struct T1info f::Int64 coef::Float64 @@ -69,70 +70,68 @@ Digonalize the model-space Hamiltonian - `in_wf=""` path to initial w.f. (for preprocessing) - `mdimmode=false` `true` => calculate only the M-scheme dimension - `calc_moment=false` `true` => calculate mu&Q moments +- `calc_entropy=false` `true` => calculate entropy, which is not optimized yet. - `visualize_occ=false` `true` => visualize all configurations to be considered - `gfactors=[1.0,0.0,5.586,-3.826]` angular momentum and spin g-factors - `effcgarge=[1.5,0.5]` effective charges +- `truncation_scheme==""` option to specify a truncation scheme, "jocc" and "pn-pair" is supported and you can use multiple schemes by separating them with camma like "jocc,pn-pair". +- `truncated_jocc=Dict{String,Vector{Int64}}()` option to specify the truncation scheme for each orbit, e.g. Dict("p0p1"=>[1],"n0p3"=>[2,3]) means that the occupation number for proton 0p1 is truncated upto 1, and for neutron 0p3 min=2 and max=3" """ -function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, - q=1,is_block=false,is_show=false, - num_history=3,lm=100,ls=20,tol=1.e-8, - in_wf="",mdimmode=false, - print_evec=false, - calc_moment = false, - visualize_occ = false, - gfactors = [1.0,0.0,5.586,-3.826], - effcharge=[1.5,0.5]) +function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false,q=1,is_block=false,is_show=false,num_history=3,lm=100,ls=20,tol=1.e-8, + in_wf="",mdimmode=false, print_evec=false, calc_moment = false, calc_entropy = false, visualize_occ = false, + gfactors = [1.0,0.0,5.586,-3.826], effcharge=[1.5,0.5], truncation_scheme="",truncated_jocc=Dict{String,Vector{Int64}}()) + to = TimerOutput() Anum = parse(Int64, match(reg,target_nuc).match) lp,ln,cp,cn,massop,Aref,pow,p_sps,n_sps,SPEs,olabels,oTBMEs,labels,TBMEs = readsmsnt(sntf,Anum) - massformula = 1 - if 16 <= Anum <= 40; massformula = 2;end + massformula = ifelse(16<=Anum<= 40,2,1) ## massformula=2: J. Blomqvist and A. Molinari, Nucl. Phys. A106, 545 (1968). ## we use this for the sd-shell nuclei hw, bpar = init_ho_by_mass(Anum,massformula) - if length(target_J) > 1; - println("warn! Multiple J is not supported now.");exit() - end - Mtot = 0;if Anum % 2 != 0; Mtot = 1;end + @assert length(target_J) <= 1 "Invalid `target_J` Multiple J is not supported now." + Mtot = ifelse(Anum%2==0,0,1) tJ = -1; eval_jj = -1.0 if length(target_J) > 0; Mtot = minimum(target_J);tJ=target_J[1] eval_jj = 0.5*tJ*(tJ/2+1) end if Anum % 2 != Mtot % 2; println("invalid targetJ $tJ");exit();end - target_el = replace.(target_nuc, string(Anum)=>"") + target_el = replace(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p, mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) - pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,mstates_p,mz_p,vp, - n_sps,mstates_n,mz_n,vn,Mtot) + tf_pnpair = ifelse(occursin("pn-pair",truncation_scheme),true,false) + if tf_pnpair + #if Z!=N; @error "Invalid truncation scheme: pn-pair is not supported for Z != N nuclei"; exit();end + if is_block; @error "Block Lanczos method is not supported for pn-pair truncation"; exit();end + end + msps_p,msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) + pbits,nbits,jocc_p,jocc_n,Mps,Mns,tdims = occ(p_sps,msps_p,mz_p,vp,n_sps,msps_n,mz_n,vn,Mtot;truncation_scheme=truncation_scheme,truncated_jocc=truncated_jocc) + lblock=length(pbits) - mdim = tdims[end]; if mdim==0;exit();end + mdim = tdims[end]; if mdim==0;exit();end + num_ev = min(num_ev,mdim) mdim_print(target_nuc,Z,N,cp,cn,vp,vn,mdim,tJ) if mdimmode; return nothing;end - if visualize_occ; visualize_configurations(mstates_p,mstates_n,pbits,nbits,mdim); end - - @timeit to "prep. 1bjumps" begin - ## bit representation of Hamiltonian operators - bV1,V1 = HbitT1(p_sps,n_sps,mstates_p,mstates_n,labels,TBMEs) - bVpn,Vpn,delMs = Hbitpn(p_sps,n_sps,mstates_p,mstates_n,labels[3],TBMEs[3]) + if visualize_occ; visualize_configurations(msps_p,msps_n,pbits,nbits,mdim); end + if tf_pnpair && mdim > 500 + @warn "pn-pair truncation, constructing H explicitly, is not recommended for large model space." + end + ##Making bit representation of Hamiltonian operators, and storing them + @timeit to "prep. 1b&2b-jumps" begin ## storing two-body jumps for pp/nn 2b interaction - ppinfo = prep_pp(mstates_p,pbits,bV1[1],V1[1]) - nninfo = prep_nn(mstates_n,nbits,bV1[2],V1[2]) - bV1 = nothing + pp_2bjump,nn_2bjump = prep_Hamil_T1(p_sps,n_sps,msps_p,msps_n,pbits,nbits,labels,TBMEs) + bVpn,Vpn,delMs = prep_Hamil_pn(p_sps,n_sps,msps_p,msps_n,labels[3],TBMEs[3]) ## storing one-body jumps for pn 2b interaction - l_pbit = length(mstates_p);l_nbit = length(mstates_n) - bis,bfs,p_NiNfs,n_NiNfs,num_task = prep_pn(lblock,tdims,l_pbit,l_nbit, - pbits,nbits,Mps,delMs,bVpn,Vpn) + bis,bfs,p_NiNfs,n_NiNfs,num_task = prep_pn(lblock,pbits,nbits,Mps,delMs,bVpn,Vpn) bVpn=nothing + #Hamil_util = HamilUtil(bis,bfs,pp_2bjump,nn_2bjump,p_NiNfs,n_NiNfs) + ## distribute task + block_tasks = make_distribute(num_task) end - ## distribute task - block_tasks = make_distribute(num_task) - + @timeit to "Jcalc." begin - oPP,oNN,oPNu,oPNd = prep_J(tdims,p_sps,n_sps,mstates_p,mstates_n, - pbits,nbits) + oPP,oNN,oPNu,oPNd = prep_J(tdims,p_sps,n_sps,msps_p,msps_n,pbits,nbits) Js = [ 0.5*Mtot*(0.5*Mtot+1) for i = 1:num_ev] Jtasks = zeros(Int64,lblock) for i = 1:lblock @@ -169,7 +168,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, bl_QR!(V',Beta_H,mdim,q) end elit = TRBL(q,vks,uks,Tmat,Beta_H,pbits,nbits,jocc_p,jocc_n,SPEs, - ppinfo,nninfo,bis,bfs,block_tasks, + pp_2bjump,nn_2bjump,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn,tdims, eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, num_ev,num_history,lm,ls_sub,en,tol,to,doubleLanczos) @@ -183,7 +182,7 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, end elit = TRL(vks,uks,Tmat,itmin, pbits,nbits,jocc_p,jocc_n,SPEs, - ppinfo,nninfo,bis,bfs,block_tasks, + pp_2bjump,nn_2bjump,bis,bfs,block_tasks, p_NiNfs,n_NiNfs,Mps,delMs,Vpn, eval_jj,oPP,oNN,oPNu,oPNd,Jidxs, tdims,num_ev,num_history,lm,ls,en,tol,to,doubleLanczos) @@ -194,24 +193,24 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, vals,vecs = eigen(@views Tmat[1:elit*q,1:elit*q]) @inbounds for (nth,Rvec) in enumerate(Rvecs) if is_block == false - @inbounds for k=1:length(vals) + for k=1:length(vals) Rvec .+= vecs[k,nth] .* vks[k] end else - @inbounds for k=1:length(vals) + for k=1:length(vals) it = div(k-1,q) b = k - q*it Rvec .+= @views vecs[k,nth] .* vks[it+1][b,:] end end Rvec .*= 1.0/sqrt(dot(Rvec,Rvec)) - end - end + end + end + vt = zeros(Float64,mdim) for (nth,Rv) in enumerate(Rvecs) vt .= 0.0 - operate_J!(Rv,vt,pbits,nbits,tdims, - Jidxs,oPP,oNN,oPNu,oPNd) + operate_J!(Rv,vt,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd) Js[nth] += dot(Rv,vt) end @@ -229,10 +228,8 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, #println("totJs $totJs") tx_mom ="" if calc_moment - tx_mom = eval_moment(Mtot,Rvecs,totJs,p_sps,n_sps, - mstates_p,mstates_n,tdims, - jocc_p,jocc_n,pbits,nbits,bpar, - gfactors,effcharge) + tx_mom = eval_moment(Mtot,Rvecs,totJs,p_sps,n_sps,msps_p,msps_n,tdims, + jocc_p,jocc_n,pbits,nbits,bpar,gfactors,effcharge) end if save_wav @timeit to "I/O" begin @@ -242,23 +239,31 @@ function main_sm(sntf,target_nuc,num_ev,target_J;save_wav=false, writeRitzvecs(mdim,Mtot,en[1],totJs,Rvecs,oupf) end end - show_TimerOutput_results(to;tf=is_show) #println("sntf: $sntf") if length(target_J) == 0 println("J $totJs") - print("En. ");map(x -> @printf("%9.3f ",x), en[1]) + print("En. ");map(x -> @printf("%10.4f ",x), en[1]) print("\nEx. ") - map(x -> @printf("%9.3f ",x),[en[1][i]-en[1][1] for i=1:num_ev]) + map(x -> @printf("%10.4f ",x),[en[1][i]-en[1][1] for i=1:num_ev]) else tJ = Int(2*totJs[1]) print("2J= $tJ En.") map(x -> @printf("%12.5f ",x), en[1]) - #map(x -> @printf("%9.3f ",x), en[1]) end print("\n") if tx_mom != "" println(tx_mom) end + + if tf_pnpair + main_vmc(Rvecs,vals[1:num_ev],tdims,msps_p,msps_n,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Mps,delMs,Vpn,Jidxs,oPP,oNN,oPNu,oPNd) + end + + if calc_entropy + entropy(Rvecs,pbits,nbits,tdims,to) + end + + show_TimerOutput_results(to;tf=is_show) return en[1] end @@ -290,7 +295,7 @@ function readsmsnt(sntf,Anum) end nsp,zero = map(x->parse(Int,x),rm_nan(split(lines[1+ln+lp+1]," "))[1:2]) SPEs = [ [0.0 for i=1:lp],[0.0 for i=1:ln]] - @inbounds for i = 1:nsp + for i = 1:nsp ttxt = rm_nan(split(lines[1+ln+lp+1+i]," ")) j = parse(Int64,ttxt[1]) idx = ifelse(j<=lp,1,2) @@ -341,22 +346,22 @@ function readsmsnt(sntf,Anum) end """ - def_mstates(p_sps,n_sps) + construct_msps(p_sps,n_sps) -to define the single particle states specified by `[n,l,j,tz,mz,p(n)idx]`. -The last elements `pidx` and `nidx` to represent original index of j states, [n,l,j,tz]. +Function to define the single particle states specified by `[n,l,j,tz,mz,p(n)idx]`. +The last elements `pidx` and `nidx` to represent original index of `p_sps`/`n_sps`, which is specified by `[n,l,j,tz]``. """ -function def_mstates(p_sps,n_sps) - mstates_p = Vector{Int64}[] ; mstates_n = Vector{Int64}[]; mz_p = Int64[]; mz_n = Int64[] +function construct_msps(p_sps,n_sps) + msps_p = Vector{Int64}[] ; msps_n = Vector{Int64}[]; mz_p = Int64[]; mz_n = Int64[] for (pidx,tsps) in enumerate(p_sps) n,l,j,tz = tsps - for mz = -j:2:j;push!(mstates_p,[n,l,j,tz,mz,pidx]);push!(mz_p,mz);end + for mz = -j:2:j;push!(msps_p,[n,l,j,tz,mz,pidx]);push!(mz_p,mz);end end for (nidx,tsps) in enumerate(n_sps) n,l,j,tz = tsps - for mz = -j:2:j;push!(mstates_n,[n,l,j,tz,mz,nidx]);push!(mz_n,mz);end + for mz = -j:2:j;push!(msps_n,[n,l,j,tz,mz,nidx]);push!(mz_n,mz);end end - return mstates_p, mstates_n,mz_p,mz_n + return msps_p, msps_n,mz_p,mz_n end """ @@ -370,23 +375,20 @@ valence orbits(0p1/2,0p3/2) => -1/2, 1/2, -3/2, -1/2, 1/2, 3/2 configurations are represented like: - proton: 000011, 000101, ..., 110000 +proton: 000011, 000101, ..., 110000 neutron: 000001, 000010, ..., 100000 """ -function all_perm!(ln::Int64,num_valence::Int64, - occs::Array{Array{Bool,1}}) +function all_perm!(ln::Int64, num_valence::Int64, occs::Array{Array{Bool,1}}) for (i,tcomb) in enumerate(collect(combinations(collect(1:ln),num_valence))) - @inbounds for nth in tcomb + for nth in tcomb occs[i][nth] = 1 end end return nothing end -function Mcount!(ln::Int64,mzs::Array{Int64,1}, - occ::Array{Bool,1}, - Mret::Array{Int64,1}) +function Mcount!(ln::Int64,mzs::Array{Int64,1}, occ::Array{Bool,1}, Mret::Array{Int64,1}) Mret[1] = 0 @inbounds for i = 1:ln if occ[i] @@ -396,6 +398,136 @@ function Mcount!(ln::Int64,mzs::Array{Int64,1}, return nothing end +""" +Function to check if the specified configuration `tocc_j` is valid within a given truncation scheme. +""" +function check_jocc_truncation(tz,m_sps,tocc_j,truncated_jocc,truncation_scheme="") + if truncation_scheme == "" + return true + end + if occursin("jocc",truncation_scheme) + if typeof(truncated_jocc) == Dict{String,Vector{Int64}} + if length(keys(truncated_jocc)) == 0 + @error "You should specify `truncated_jocc::Dict{String,Vector{Int64}}`, see the document of `main_sm` (main API of ShellModel) for more details." + exit() + end + return jocc_truncation_dict(tz,m_sps,tocc_j,truncated_jocc) + elseif typeof(truncated_jocc) == Vector{Vector{Int64}} + if length(truncated_jocc) == 0 + @error "Inappropriate specification of `truncated_jocc::Vector{Vector{Int64}`! You must specify it like [ [n,l,j,tz,max_occ],... ] or [ [n,l,j,tz,min_occ,max_occ],... ]." + exit() + end + return jocc_truncation(tz,m_sps,tocc_j,truncated_jocc) + else + @error "Invalid type of truncated_jocc !!! $(typeof(truncated_jocc)) is not supported!!" + exit() + end + elseif occursin("pn-pair",truncation_scheme) # it doesn't care pn-pair for now + return true + else + @error "truncation_scheme $truncation_scheme is not defined now!!" + exit() + end + return false +end + +function jocc_truncation_dict(target_tz,m_sps,tocc_j,truncated_jocc_dict::Dict{String,Vector{Int64}}) + regex = r"(\d+)(\D)(\d+)" + for tkey in keys(truncated_jocc_dict) + if length(tkey) < 4 + @error "KeyError: length(tkey=$tkey) < 4, key must include proton/neutron, n, l, j such as p0p1, p1s1, n0d5" + exit() + end + if string(tkey[1]) !="p" && string(tkey[1]) != "n" + @error "KeyError: ($tkey) key must include proton/neutron, n, l, j such as p0p1, p1s1, n0d5, etc." + exit() + end + tz = ifelse(string(tkey[1])=="p",-1,1) + if tz != target_tz; continue;end + + n = l = j = -1 + tmp = match(regex, tkey) + n = parse(Int64,tmp.captures[1]) + j = parse(Int64,tmp.captures[3]) + lstr = tmp.captures[2] + l = findall(x->x==lstr, chara_l)[1] - 1 + if n == -1 || l == -1 || j == -1 + println("something wrong! key $tkey => n $n l $l j $j") + exit() + end + min_occ = 0; max_occ = truncated_jocc_dict[tkey][end] + if length(truncated_jocc_dict[tkey]) == 2 + min_occ = truncated_jocc_dict[tkey][1] + end + occupation_number = 0 + for (idx, occ_num) in enumerate(tocc_j) + tn, tl, tj, ttz, tjz, idx_orb = m_sps[idx] + if tn != n || tl != l || tj != j || ttz != tz + continue + end + if occ_num #bool + occupation_number += 1 + end + end + if occupation_number < min_occ || occupation_number > max_occ + return false + end + end + return true +end + +function jocc_truncation(target_tz,m_sps,tocc_j,truncated_jocc) + for tkey in truncated_jocc + ln = length(tkey) + if ln < 5 || ln > 6 + @error "KeyError: key must be either [n,l,j,tz,occ_max] or [n,l,j,tz,occ_min,occ_max]" + exit() + end + n = l = j = -1; min_occ = max_occ = 0 + + if ln == 5 + n,l,j,tz,max_occ = tkey + elseif ln == 6 + n,l,j,tz,min_occ,max_occ = tkey + end + if tz != target_tz; continue;end + + occupation_number = 0 + for (idx, occ_bool) in enumerate(tocc_j) + tn, tl, tj, ttz, tjz, idx_orb = m_sps[idx] + if tn != n || tl != l || tj != j || ttz != tz + continue + end + if occ_bool + occupation_number += 1 + end + end + if occupation_number < min_occ || occupation_number > max_occ + return false + end + end + return true +end + +""" +Function to check occupations in proton and neutron are only in time-reversal pairs. +""" +function check_pnpair_truncation(msps_p,msps_n,ovec_p,ovec_n,truncation_scheme="") + if !occursin("pn-pair",truncation_scheme); return true; end + tf = true + for (idx_p,occ_p) in enumerate(ovec_p) + n_p,l_p,j_p,tz_p,mz_p = msps_p[idx_p][1:5] + for (idx_n,occ_n) in enumerate(ovec_n) + n_n,l_n,j_n,tz_n,mz_n = msps_n[idx_n][1:5] + if n_p != n_n || l_p != l_n || j_p != j_n || tz_p != -tz_n || mz_p != -mz_n + continue + end + tf *= ifelse(occ_p == occ_n,true,false) + end + end + return tf +end + function possible_mz(nljtz,mstates) n,l,j,tz = nljtz mzs = Int64[]; midxs=Int64[] @@ -417,23 +549,22 @@ function initialize_tvec!(tvec::Array{Bool,1}) end """ - function HbitT1(p_sps::Array{Array{Int64,1}},n_sps::Array{Array{Int64,1}}, - mstates_p::Array{Array{Int64,1},1},mstates_n::Array{Array{Int64,1},1}, + function prep_Hamil_T1(p_sps::Array{Array{Int64,1}},n_sps::Array{Array{Int64,1}}, + msps_p::Array{Array{Int64,1},1},msps_n::Array{Array{Int64,1},1}, labels::Array{Array{Array{Int64,1},1},1},TBMEs::Array{Array{Float64,1}}) -make bit representation of T=1 (proton-proton&neutron-neutron) interactions for each {m_z} +First, this makes bit representations of T=1 (proton-proton&neutron-neutron) interactions for each {m_z}. + """ -function HbitT1(p_sps::Array{Array{Int64,1}}, - n_sps::Array{Array{Int64,1}}, - mstates_p::Array{Array{Int64,1},1}, - mstates_n::Array{Array{Int64,1},1}, - labels::Array{Array{Array{Int64,1},1},1}, - TBMEs::Array{Array{Float64,1}}) - lp = length(mstates_p) - ln = length(mstates_n) +function prep_Hamil_T1(p_sps::Array{Array{Int64,1}},n_sps::Array{Array{Int64,1}}, + msps_p::Array{Array{Int64,1},1},msps_n::Array{Array{Int64,1},1}, + pbits,nbits, + labels::Array{Array{Array{Int64,1},1},1},TBMEs::Array{Array{Float64,1}}) + lp = length(msps_p) + ln = length(msps_n) bV1 = [ bit2b[] for i=1:2 ] V1 = [ Float64[] for i=1:2] - mstates = [mstates_p,mstates_n] + mstates = [msps_p,msps_n] sps = [p_sps,n_sps] loffs = [ 0, length(p_sps)] @@ -450,8 +581,8 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, jb,mb_s,mb_idxs = possible_mz(sps[vrank][b-loff],mstates[vrank]) jc,mc_s,mc_idxs = possible_mz(sps[vrank][c-loff],mstates[vrank]) jd,md_s,md_idxs = possible_mz(sps[vrank][d-loff],mstates[vrank]) - @inbounds for (ic,mc) in enumerate(mc_s) - @inbounds for (id,md) in enumerate(md_s) + for (ic,mc) in enumerate(mc_s) + for (id,md) in enumerate(md_s) if c == d && mc >= md; continue;end if abs(mc + md) > J2; continue;end M_ani = mc + md @@ -459,8 +590,8 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, bit_c = bitarr_to_int(vecs[vrank][1]) initialize_tvec!(vecs[vrank][1]); vecs[vrank][1][md_idxs[id]] = true bit_d = bitarr_to_int(vecs[vrank][1]) - @inbounds for (ia,ma) in enumerate(ma_s) - @inbounds for (ib,mb) in enumerate(mb_s) + for (ia,ma) in enumerate(ma_s) + for (ib,mb) in enumerate(mb_s) if a == b && ma>=mb; continue;end if ma + mb != M_ani;continue;end initialize_tvec!(vecs[vrank][2]);vecs[vrank][2][ma_idxs[ia]] = true @@ -475,7 +606,7 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, push!(Vs, ME * sqrt( (1.0+deltaf(a,b)) *(1.0+deltaf(c,d)) ) * CG1 * CG2) continue end - @inbounds for kk = 1:length(blist) + for kk = 1:length(blist) if blist[kk] == tl Vs[kk] += ME * sqrt( (1.0+deltaf(a,b)) *(1.0+deltaf(c,d)) ) * CG1 * CG2 break @@ -489,29 +620,33 @@ function HbitT1(p_sps::Array{Array{Int64,1}}, bV1[vrank] = blist V1[vrank] = Vs end - return bV1,V1 + pp_2bjump = prep_2bjumps(msps_p,pbits,bV1[1],V1[1]) + nn_2bjump = prep_2bjumps(msps_n,nbits,bV1[2],V1[2]) + + + return pp_2bjump,nn_2bjump end """ - Hbitpn(p_sps::Array{Array{Int64,1}},n_sps::Array{Array{Int64,1}}, - mstates_p::Array{Array{Int64,1},1},mstates_n::Array{Array{Int64,1},1}, + prep_Hamil_pn(p_sps::Array{Array{Int64,1}},n_sps::Array{Array{Int64,1}}, + msps_p::Array{Array{Int64,1},1},msps_n::Array{Array{Int64,1},1}, labels::Array{Array{Int64,1}},TBMEs::Array{Float64,1},zeroME=false) make bit representation of T=0 (proton-neutron) interactions for each {m_z} """ -function Hbitpn(p_sps::Array{Array{Int64,1}}, +function prep_Hamil_pn(p_sps::Array{Array{Int64,1}}, n_sps::Array{Array{Int64,1}}, - mstates_p::Array{Array{Int64,1},1}, - mstates_n::Array{Array{Int64,1},1}, + msps_p::Array{Array{Int64,1},1}, + msps_n::Array{Array{Int64,1},1}, labels::Array{Array{Int64,1}}, TBMEs::Array{Float64,1}, zeroME=false) - lp = length(mstates_p); ln = length(mstates_n) + lp = length(msps_p); ln = length(msps_n) loff = length(p_sps) Mzs = Int64[] for j = 1:lp for i = 1:lp - push!(Mzs,mstates_p[i][5]-mstates_p[j][5]) + push!(Mzs,msps_p[i][5]-msps_p[j][5]) end end unique!(Mzs);sort!(Mzs,rev=true) @@ -528,10 +663,10 @@ function Hbitpn(p_sps::Array{Array{Int64,1}}, @inbounds for (i,ME) in enumerate(TBMEs) a,b,c,d,totJ,dummy = labels[i] J2 = 2*totJ - ja,ma_s,ma_idxs = possible_mz(p_sps[a],mstates_p) - jc,mc_s,mc_idxs = possible_mz(p_sps[c],mstates_p) - jb,mb_s,mb_idxs = possible_mz(n_sps[b-loff],mstates_n) - jd,md_s,md_idxs = possible_mz(n_sps[d-loff],mstates_n) + ja,ma_s,ma_idxs = possible_mz(p_sps[a],msps_p) + jc,mc_s,mc_idxs = possible_mz(p_sps[c],msps_p) + jb,mb_s,mb_idxs = possible_mz(n_sps[b-loff],msps_n) + jd,md_s,md_idxs = possible_mz(n_sps[d-loff],msps_n) ja = ja//2; jb=jb//2;jc = jc//2; jd=jd//2 for (ic,mc) in enumerate(mc_s) initialize_tvec!(vec_ani_p); vec_ani_p[mc_idxs[ic]] = true @@ -559,7 +694,7 @@ function Hbitpn(p_sps::Array{Array{Int64,1}}, push!(tV,fac) continue end - @inbounds for kk = 1:length(bV) + for kk = 1:length(bV) if bV[kk] == tl tV[kk] += fac break @@ -596,8 +731,8 @@ function deltaf(i::Int64,j::Int64) end """ - occ(p_sps::Array{Array{Int64,1}},mstates_p::Array{Array{Int64,1}},mzp::Array{Int64,1},num_vp::Int64, - n_sps::Array{Array{Int64,1}},mstates_n::Array{Array{Int64,1}},mzn::Array{Int64,1},num_vn::Int64,Mtot::Int64) + occ(p_sps::Array{Array{Int64,1}},msps_p::Array{Array{Int64,1}},mzp::Array{Int64,1},num_vp::Int64, + n_sps::Array{Array{Int64,1}},msps_n::Array{Array{Int64,1}},mzn::Array{Int64,1},num_vn::Int64,Mtot::Int64;pnpair_truncated=false) prepare bit representations of proton/neutron Slater determinants => pbits/nbits @@ -614,33 +749,42 @@ tdims: array of cumulative number of M-scheme dimensions for "blocks" tdims =[ # of possible configurations of (-3,3), # of possible configurations of (-1,1),...] """ -function occ(p_sps::Array{Array{Int64,1}}, - mstates_p::Array{Array{Int64,1}}, - mzp::Array{Int64,1},num_vp::Int64, - n_sps::Array{Array{Int64,1}}, - mstates_n::Array{Array{Int64,1}}, - mzn::Array{Int64,1},num_vn::Int64, - Mtot::Int64) +function occ(p_sps::Vector{Vector{Int64}}, msps_p::Vector{Vector{Int64}}, mzp::Array{Int64,1}, num_vp::Int64, + n_sps::Vector{Vector{Int64}}, msps_n::Vector{Vector{Int64}}, mzn::Array{Int64,1}, num_vn::Int64, Mtot::Int64; + truncation_scheme="",truncated_jocc=Dict{String,Vector{Int64}}()) lp = length(mzp); ln = length(mzn) - pDim = binomial(lp,num_vp) - occs_p =[ [false for j=1:lp] for i = 1:pDim] - all_perm!(lp,num_vp,occs_p) + all_pDim = binomial(lp,num_vp) + all_occs_p =[ [false for j=1:lp] for i = 1:all_pDim] + all_perm!(lp,num_vp,all_occs_p) - nDim = binomial(ln,num_vn) - occs_n =[ [false for j=1:ln] for i = 1:nDim] - all_perm!(ln,num_vn,occs_n) + all_nDim = binomial(ln,num_vn) + all_occs_n =[ [false for j=1:ln] for i = 1:all_nDim] + all_perm!(ln,num_vn,all_occs_n) + + occs_p = Vector{Bool}[ ] + occs_n = Vector{Bool}[ ] mdim = 0;tdims=Int64[];push!(tdims,0) Mret = Int64[0]; Mps = Int64[]; Mns = Int64[] - for i=1:pDim - Mcount!(lp,mzp,occs_p[i],Mret); push!(Mps, Mret[1]) - end - for i=1:nDim - Mcount!(ln,mzn,occs_n[i],Mret); push!(Mns, Mret[1]) - end + for i=1:all_pDim + tocc = all_occs_p[i] + Mcount!(lp,mzp,tocc,Mret) + if !check_jocc_truncation(-1,msps_p,tocc,truncated_jocc,truncation_scheme); continue; end + push!(occs_p,copy(tocc)) + push!(Mps, Mret[1]) + end + for i=1:all_nDim + tocc = all_occs_n[i] + Mcount!(ln,mzn,tocc,Mret) + if !check_jocc_truncation(1,msps_n,tocc,truncated_jocc,truncation_scheme); continue;end + push!(occs_n,copy(tocc)) + push!(Mns, Mret[1]) + end + pDim = length(occs_p); nDim = length(occs_n) + Mps = unique(Mps); Mns = unique(Mns) sort!(Mps,rev=false); sort!(Mns,rev=true) - possidxs = [] + possidxs = Vector{Int64}[] for i = 1:length(Mps) for j = 1:length(Mns) if Mps[i] + Mns[j] == Mtot @@ -663,31 +807,25 @@ function occ(p_sps::Array{Array{Int64,1}}, if Mp + Mn != Mtot;@error "something wrong in occ func" ;end for i = 1:pDim Mcount!(lp,mzp,occs_p[i],Mret) - if Mp != Mret[1]; continue;end - pbit =bitarr_to_int(occs_p[i]) + if Mp != Mret[1]; continue;end push!(pbits[ith], bitarr_to_int(occs_p[i])) - count_jocc!(p_sps,mstates_p,occs_p[i],tocc_p_j) + count_jocc!(p_sps,msps_p,occs_p[i],tocc_p_j) push!(occ_p_j[ith],copy(tocc_p_j)) for j=1:nDim Mcount!(ln,mzn,occs_n[j],Mret) - if Mret[1] + Mp == Mtot - mdim += 1 - end + if Mp + Mret[1] != Mtot; continue; end + mdim += 1 end end - push!(tdims,mdim) - end - for ith = 1:length(possidxs) - ni,nj = possidxs[ith] - Mp = Mps[ni]; Mn = Mns[nj] for j=1:nDim Mcount!(ln,mzn,occs_n[j],Mret) - if Mret[1] == Mn - push!(nbits[ith], bitarr_to_int(occs_n[j])) - count_jocc!(n_sps,mstates_n,occs_n[j],tocc_n_j) - push!(occ_n_j[ith],copy(tocc_n_j)) - end + if Mn != Mret[1]; continue; end + nbit = bitarr_to_int(occs_n[j]) + push!(nbits[ith], nbit) + count_jocc!(n_sps,msps_n,occs_n[j],tocc_n_j) + push!(occ_n_j[ith],copy(tocc_n_j)) end + push!(tdims,mdim) end return pbits,nbits,occ_p_j,occ_n_j,Mps,Mns,tdims end @@ -711,8 +849,7 @@ function TF_connectable_1(Phi::Int64,a::Int64,c::Int64,TF::Array{Bool,1}) return nothing end -function calc_phase!(Phi::Int64,bVs::bit2b, - ln::Int64,ret::Array{Int64,1}) +function calc_phase!(Phi::Int64,bVs::bit2b,ln::Int64,ret::Array{Int64,1}) ret[1] = 0; ret[2] = -1 # ret=[phase,nPhi] ## anihilation c ret[1] += count_ones(Phi& (~(bVs.c-1))) @@ -771,7 +908,7 @@ function ThickRestart(vks,uks,Tmat,lm,ls) tmp = beta .* vecs[lm-1,k] Tmat[ls+1,k] = tmp; Tmat[k,ls+1] = tmp uk .= 0.0 - @inbounds for j=1:lm-1 + for j=1:lm-1 axpy!(vecs[j,k],vks[j],uk) end end @@ -779,7 +916,7 @@ function ThickRestart(vks,uks,Tmat,lm,ls) vks[k] .= uk .* (1.0 /sqrt(dot(uk,uk))) end vks[ls+1] .= vks[lm] - @inbounds for k = ls+2:lm + for k = ls+2:lm vks[k] .= 0.0 end return nothing @@ -895,18 +1032,17 @@ function Check_Orthogonality(it::Int,vks,en) return nothing end -function myQR!(Q,R::FA2, - d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} +function myQR!(Q,R::FA2,d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} R .= 0.0 @inbounds for j = 1:d2 - @inbounds for i = 1:d1 + for i = 1:d1 R[j,j] += Q[i,j] .* Q[i,j] end R[j,j] = sqrt(R[j,j]) - @inbounds for i = 1:d1 + for i = 1:d1 Q[i,j] /= R[j,j] end - @inbounds for k = j+1:d2 + for k = j+1:d2 for i = 1:d1 R[j,k] += Q[i,j] .* Q[i,k] end @@ -925,7 +1061,7 @@ function bl_QR!(Q,R::FA2,d1::Int64,d2::Int64) where{FA2<:Array{Float64,2}} t = sqrt(dot(q,q)) R[j,j] = t q .*= 1.0/t - @inbounds for k = j+1:d2 + for k = j+1:d2 for i = 1:d1 R[j,k] += q[i] .* Q[i,k] end @@ -975,7 +1111,7 @@ function func_j(j1::I,j2::I,m1::I,m2::I) where{I<:Int64} end function J_from_JJ1(JJ,tol=1.e-6) - for J = 0:100 ## ad hoc J<=50 + for J = 0:100 hJ = 0.5*J if abs(hJ*(hJ+1.0)-JJ) phase,fpbit - bisearch!(pbits[pblock_i],ret[2],ridx)#ridx=Npf - if Npi <= ridx[1] - coef = Vpp[nth]*ret[1]*ifelse(Npi==ridx[1],0.5,1.0) - push!(ppinfo[pblock_i][Npi], T1info(ridx[1],coef)) + calc_phase!(Phi,bVT1[nth],lmsps,ret)#ret=>phase,final p/n bit + bisearch!(bits[block_i],ret[2],ridx)#ridx=Npf + if i_idx_conf <= ridx[1] + coef = VT1[nth]*ret[1]*ifelse(i_idx_conf==ridx[1],0.5,1.0) + push!(twobody_jump[block_i][i_idx_conf], T1info(ridx[1],coef)) end end end end - return ppinfo + return twobody_jump end -function prep_nn(mstates_n::Array{Array{Int64,1},1}, - nbits::Array{Array{Int64,1}}, - bVnn::Array{bit2b,1}, - Vnn::Array{Float64,1}) - lMn=length(nbits) - lmstates_n = length(mstates_n) - nninfo = [ [ T1info[ ] for j=1:length(nbits[i]) ] for i = 1:lMn] - @inbounds @threads for nblock_i = 1:lMn - TF=[true]; ret=[0,-1];ridx=[-1,-1,-1] - @inbounds for (Nni,Phi) in enumerate(nbits[nblock_i]) - @inbounds for nth = 1:length(Vnn) - if Vnn[nth] == 0.0; continue;end - TF_connectable(Phi,bVnn[nth],TF) - if TF[1]==false; continue;end - calc_phase!(Phi,bVnn[nth],lmstates_n,ret) - bisearch!(nbits[nblock_i],ret[2],ridx) - if Nni <= ridx[1] - coef = Vnn[nth]*ret[1]*ifelse(Nni==ridx[1],0.5,1.0) - push!(nninfo[nblock_i][Nni],T1info(ridx[1],coef)) - end - end - end - end - return nninfo -end -function prep_pn(lblock::Int64,tdims::IA, - l_pbit::Int64,l_nbit::Int64, - pbits::Array{Array{Int64,1}}, - nbits::Array{Array{Int64,1}}, - Mps::IA,delMs::IA, - bVpn::Array{Array{Array{Int64,1},1},1}, - Vpn::Array{Array{Float64,1},1}) where {IA<:Array{Int64,1}} +function prep_pn(lblock::Int64,pbits::Array{Array{Int64,1}},nbits::Array{Array{Int64,1}}, + Mps::IA,delMs::IA,bVpn::Array{Array{Array{Int64,1},1},1},Vpn::Array{Array{Float64,1},1}) where {IA<:Array{Int64,1}} #to = TimerOutput() maxDeltaM = maximum(delMs) bfs = [ Int64[ ] for i = 1:lblock] @@ -1066,32 +1168,22 @@ function prep_pn(lblock::Int64,tdims::IA, deltaM = Mps[bf] - Mps[bi] if (deltaM in delMs) == false;continue;end bisearch!(delMs,deltaM,ret) # Vidx=ret[1] - hits[bi] += calc_1b_jumps!(bi,bf,j,lblock,tdims, - l_pbit,l_nbit,pbits,nbits, - bVpn[ret[1]],Vpn[ret[1]], - p_NiNfs,n_NiNfs) + hits[bi] += calc_1b_jumps!(bi,bf,j,pbits,nbits,bVpn[ret[1]],Vpn[ret[1]],p_NiNfs,n_NiNfs) end end return bis,bfs,p_NiNfs,n_NiNfs, hits end -function calc_1b_jumps!(bi::Int64,bf::Int64,j::Int64, - lblock::Int64,tdims::IA, - l_pbit::Int64,l_nbit::Int64, - pbits::AAI,nbits::AAI, - bVpn::AAI,Vpn::Array{Float64,1}, - p_NiNfs::Aifph, - n_NiNfs::Aifph) where {IA<:Array{Int64,1}, - AAI<:Array{Array{Int64,1},1}, - Aifph<:Array{Array{Array{Array{ifph,1},1},1},1}} +function calc_1b_jumps!(bi::Int64,bf::Int64,j::Int64,pbits::AAI,nbits::AAI,bVpn::AAI,Vpn::Array{Float64,1}, + p_NiNfs::Aifph,n_NiNfs::Aifph) where {AAI<:Array{Array{Int64,1},1},Aifph<:Array{Array{Array{Array{ifph,1},1},1},1}} TF=[true]; ret=[1,-1] # [phase,possible] ridx=[-1,-1,-1] - plist = [ ifph[ ] for i =1:length(Vpn) ] - nlist = [ ifph[ ] for i =1:length(Vpn) ] + plist = [ ifph[ ] for i =1:length(Vpn) ] + nlist = [ ifph[ ] for i =1:length(Vpn) ] hits = [0,0] @inbounds for nth = 1:length(Vpn) a,b,c,d = bVpn[nth]; if Vpn[nth] == 0.0; continue;end - @inbounds for (Npi,pPhi) in enumerate(pbits[bi])# Npi:idx pPhi:bit pSD + for (Npi,pPhi) in enumerate(pbits[bi])# Npi:idx pPhi:bit pSD TF_connectable_1(pPhi,a,c,TF) if TF[1]==false; continue;end calc_phase_1!(pPhi,a,c,ret)# ret<=[phase,bit] @@ -1100,7 +1192,7 @@ function calc_1b_jumps!(bi::Int64,bf::Int64,j::Int64, push!(plist[nth],ifph(Npi,ridx[1],ret[1]==-1)) hits[1] += 1 end - @inbounds for (Nni,nPhi) in enumerate(nbits[bi]) # Nni:idx + for (Nni,nPhi) in enumerate(nbits[bi]) # Nni:idx TF_connectable_1(nPhi,b,d,TF);if TF[1]==false; continue;end calc_phase_1!(nPhi,b,d,ret) bisearch!(nbits[bf],ret[2],ridx) # ridx=[Nnf] @@ -1175,19 +1267,6 @@ function make_distribute(num_task) imin += n end task_idxs =[(tmp...)...] - # println("idxs $idxs") - # println("tmp $tmp") - # println("task_idxs $task_idxs") - # println("uniq ", unique(task_idxs), " lblock: $lblock") - # am = zeros(Float64,n) - # for i = 1:n - # for j = 1:length(tmp[i]) - # if tmp[i][j] != 0 - # am[i] += tasks[tmp[i][j]] - # end - # end - # end - # println("task amount ", log10.(am)) return task_idxs end @@ -1251,14 +1330,10 @@ function mdim_print(target_nuc,Z,N,cp,cn,vp,vn,mdim,tJ=-1) end -function JT1(bi,oPP,oNN, - p_sps,n_sps, - mstates_p,mstates_n, - pbits,nbits, - tdims) +function JT1(bi,oPP,oNN, p_sps,n_sps, msps_p,msps_n, pbits,nbits, tdims) pMat = zeros(Float64,length(pbits[bi]),length(pbits[bi])) nMat = zeros(Float64,length(nbits[bi]),length(nbits[bi])) - lp = length(mstates_p);ln = length(mstates_n) + lp = length(msps_p);ln = length(msps_n) TF=[true];ridx=[-1,-1,-1] ret_a = [-1,-1];ret_b = [-1,-1] ret_c = [-1,-1];ret_d = [-1,-1] @@ -1270,9 +1345,9 @@ function JT1(bi,oPP,oNN, j2 = p_sps[i2][3] for m2 = -j2:2:j2-2 vec_ani .= false; vec_cre .= false - @inbounds for k = 1:lp-1 - if @views mstates_p[k][1:4] != p_sps[i2];continue;end - if mstates_p[k][5] == m2 + for k = 1:lp-1 + if @views msps_p[k][1:4] != p_sps[i2];continue;end + if msps_p[k][5] == m2 vec_ani[k] = true; vec_cre[k+1] = true break end @@ -1286,9 +1361,9 @@ function JT1(bi,oPP,oNN, j1 = p_sps[i1][3] @inbounds for m1 = -j1+2:2:j1 vec_ani .= false; vec_cre .= false - @inbounds for k = 2:lp - if @views mstates_p[k][1:4] != p_sps[i1];continue;end - if mstates_p[k][5] == m1 + for k = 2:lp + if @views msps_p[k][1:4] != p_sps[i1];continue;end + if msps_p[k][5] == m1 vec_ani[k] = true; vec_cre[k-1] = true break end @@ -1316,9 +1391,9 @@ function JT1(bi,oPP,oNN, j2 = n_sps[i2][3] for m2 = -j2:2:j2-2 vec_ani_2 .= false ; vec_cre_2 .= false - @inbounds for k = 1:ln-1 - if @views mstates_n[k][1:4] != n_sps[i2];continue;end - if mstates_n[k][5] == m2 + for k = 1:ln-1 + if @views msps_n[k][1:4] != n_sps[i2];continue;end + if msps_n[k][5] == m2 vec_ani_2[k] = true; vec_cre_2[k+1] = true;break end end @@ -1327,13 +1402,13 @@ function JT1(bi,oPP,oNN, TF_connectable_1(Phi,ret_c[1],ret_d[1],TF) if TF[1]==false;continue;end APhi = ret_c[1] | ((~ret_d[1]) & Phi) - @inbounds for i1 = 1:length(n_sps) + for i1 = 1:length(n_sps) j1 = n_sps[i1][3] - @inbounds for m1 = -j1+2:2:j1 + for m1 = -j1+2:2:j1 vec_ani .= false; vec_cre .= false - @inbounds for k = 2:ln - if @views mstates_n[k][1:4] != n_sps[i1];continue;end - if mstates_n[k][5] == m1 + for k = 2:ln + if @views msps_n[k][1:4] != n_sps[i1];continue;end + if msps_n[k][5] == m1 vec_ani[k] = true; vec_cre[k-1]=true;break end end @@ -1371,19 +1446,18 @@ function JT1(bi,oPP,oNN, end function prep_J(tdims,p_sps,n_sps, - mstates_p::Array{Array{Int64,1},1}, - mstates_n::Array{Array{Int64,1},1}, + msps_p::Array{Array{Int64,1},1}, + msps_n::Array{Array{Int64,1},1}, pbits::Array{Array{Int64,1},1}, nbits::Array{Array{Int64,1},1}) #to = TimerOutput() - lp=length(mstates_p); ln=length(mstates_n) + lp=length(msps_p); ln=length(msps_n) lblock = length(nbits) oPP = [ MiMf[] for i =1:lblock] oNN = [ MiMf[] for i =1:lblock] #@timeit to "nn//pp" begin @inbounds @threads for bi=1:lblock - JT1(bi,oPP,oNN,p_sps,n_sps, - mstates_p,mstates_n,pbits,nbits,tdims) + JT1(bi,oPP,oNN,p_sps,n_sps,msps_p,msps_n,pbits,nbits,tdims) end oPNu = [ Jpninfo[] for i =1:lblock] oPNd = [ Jpninfo[] for i =1:lblock] @@ -1401,8 +1475,8 @@ function prep_J(tdims,p_sps,n_sps, jn = n_sps[nidx][3] mn_range = [-jn+2:2:jn,-jn:2:jn-2] for ud = 1:2 # up:1 down:2 - @inbounds for mp in mp_range[ud] - @inbounds for mn in mn_range[ud] + for mp in mp_range[ud] + for mn in mn_range[ud] fac = 1.0 if ud == 1 fac = func_j(jn,jp,mn,mp) @@ -1414,42 +1488,42 @@ function prep_J(tdims,p_sps,n_sps, vec_n_ani .= false; vec_n_cre .= false if ud == 2 ### for pn down - @inbounds for k = 2:lp - if mstates_p[k][1] != p_sps[pidx][1];continue;end - if mstates_p[k][2] != p_sps[pidx][2];continue;end - if mstates_p[k][3] != p_sps[pidx][3];continue;end - if mstates_p[k][4] != p_sps[pidx][4];continue;end - if mstates_p[k][5] == mp + for k = 2:lp + if msps_p[k][1] != p_sps[pidx][1];continue;end + if msps_p[k][2] != p_sps[pidx][2];continue;end + if msps_p[k][3] != p_sps[pidx][3];continue;end + if msps_p[k][4] != p_sps[pidx][4];continue;end + if msps_p[k][5] == mp vec_p_ani[k] = true; vec_p_cre[k-1] = true break end end - @inbounds for k = 1:ln-1 - if mstates_n[k][1] != n_sps[nidx][1];continue;end - if mstates_n[k][2] != n_sps[nidx][2];continue;end - if mstates_n[k][3] != n_sps[nidx][3];continue;end - if mstates_n[k][4] != n_sps[nidx][4];continue;end - if mstates_n[k][5] == mn + for k = 1:ln-1 + if msps_n[k][1] != n_sps[nidx][1];continue;end + if msps_n[k][2] != n_sps[nidx][2];continue;end + if msps_n[k][3] != n_sps[nidx][3];continue;end + if msps_n[k][4] != n_sps[nidx][4];continue;end + if msps_n[k][5] == mn vec_n_ani[k] = true; vec_n_cre[k+1] = true break end end else ### for p up n down - @inbounds for k = 1:lp-1 - if mstates_p[k][1] != p_sps[pidx][1];continue;end - if mstates_p[k][2] != p_sps[pidx][2];continue;end - if mstates_p[k][3] != p_sps[pidx][3];continue;end - if mstates_p[k][4] != p_sps[pidx][4];continue;end - if mstates_p[k][5] == mp + for k = 1:lp-1 + if msps_p[k][1] != p_sps[pidx][1];continue;end + if msps_p[k][2] != p_sps[pidx][2];continue;end + if msps_p[k][3] != p_sps[pidx][3];continue;end + if msps_p[k][4] != p_sps[pidx][4];continue;end + if msps_p[k][5] == mp vec_p_ani[k] = true;vec_p_cre[k+1] = true;break end end - @inbounds for k = 2:ln - if mstates_n[k][1] != n_sps[nidx][1];continue;end - if mstates_n[k][2] != n_sps[nidx][2];continue;end - if mstates_n[k][3] != n_sps[nidx][3];continue;end - if mstates_n[k][4] != n_sps[nidx][4];continue;end - if mstates_n[k][5] == mn + for k = 2:ln + if msps_n[k][1] != n_sps[nidx][1];continue;end + if msps_n[k][2] != n_sps[nidx][2];continue;end + if msps_n[k][3] != n_sps[nidx][3];continue;end + if msps_n[k][4] != n_sps[nidx][4];continue;end + if msps_n[k][5] == mn vec_n_ani[k] = true;vec_n_cre[k-1] = true;break end end @@ -1459,7 +1533,7 @@ function prep_J(tdims,p_sps,n_sps, bitarr_to_int!(vec_n_ani,ret_d) bitarr_to_int!(vec_n_cre,ret_b) - @inbounds @threads for bi in birange[ud] + @threads for bi in birange[ud] TF=[true]; ret_p=[0,0];ret_n=[0,0] ridx_p=[-1,-1,-1];ridx_n=[-1,-1,-1] bf = bi + Int64(2*(1.5-ud)) @@ -1498,8 +1572,7 @@ function prep_J(tdims,p_sps,n_sps, return oPP,oNN,oPNu,oPNd end -function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, - oPP,oNN,oPNu,oPNd,beta_J=1.0) +function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd,beta_J=1.0) #to = TimerOutput() lblock=length(pbits) #@timeit to "pp/nn " begin @@ -1511,21 +1584,21 @@ function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, opPP = oPP[bi] opNN = oNN[bi] offset = idim-lNn - @inbounds for tmp in opPP + for tmp in opPP Npi =tmp.Mi; Npf=tmp.Mf; fac=tmp.fac .* beta_J tMi = offset + Npi*lNn tMf = offset + Npf*lNn - @inbounds for nidx = 1:lNn + for nidx = 1:lNn Mi = tMi+nidx; Mf = tMf+nidx Jv[Mf] += fac .* Rvec[Mi] Jv[Mi] += fac .* Rvec[Mf] end end - @inbounds for tmp in opNN #nn + for tmp in opNN #nn Nni =tmp.Mi; Nnf=tmp.Mf; fac=tmp.fac .* beta_J tMi = offset + Nni tMf = offset + Nnf - @inbounds for pidx = 1:lNp + for pidx = 1:lNp Mi = tMi+pidx*lNn; Mf = tMf+pidx*lNn Jv[Mf] += fac .* Rvec[Mi] Jv[Mi] += fac .* Rvec[Mf] @@ -1541,15 +1614,15 @@ function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, l_Nn_f = length(nbits[bf]) off_i = tdims[bi] - l_Nn_i off_f = tdims[bf] - l_Nn_f - @inbounds for top in operator + for top in operator pj = top.pjump nj = top.njump fac =top.fac .* beta_J - @inbounds for tmp_p in pj + for tmp_p in pj phase_p=tmp_p.phase tMi = off_i + tmp_p.i * l_Nn_i tMf = off_f + tmp_p.f * l_Nn_f - @inbounds for tmp_n in nj + for tmp_n in nj phase_n=tmp_n.phase Mi = tMi + tmp_n.i Mf = tMf + tmp_n.f @@ -1565,15 +1638,15 @@ function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, l_Nn_f = length(nbits[bf]) off_i = tdims[bi] - l_Nn_i off_f = tdims[bf] - l_Nn_f - @inbounds for top in operator + for top in operator pj = top.pjump nj = top.njump fac = top.fac .* beta_J - @inbounds for tmp_p in pj + for tmp_p in pj phase_p=tmp_p.phase tMi = off_i + tmp_p.i * l_Nn_i tMf = off_f + tmp_p.f * l_Nn_f - @inbounds for tmp_n in nj + for tmp_n in nj Nni = tmp_n.i; Nnf = tmp_n.f; phase_n=tmp_n.phase Mi = tMi + tmp_n.i Mf = tMf + tmp_n.f @@ -1594,13 +1667,13 @@ mutable struct occ_object width::Int64 end -function make_occ_obj(mstates_p,mstates_n) - pbit = [false for i=1:length(mstates_p)] - nbit = [false for i=1:length(mstates_n)] +function make_occ_obj(msps_p,msps_n) + pbit = [false for i=1:length(msps_p)] + nbit = [false for i=1:length(msps_n)] p_nljs=Vector{Int64}[] n_nljs=Vector{Int64}[] width = 0 - for (pn,mstates) in enumerate([mstates_p,mstates_n]) + for (pn,mstates) in enumerate([msps_p,msps_n]) prev = jmax = 0 nljs = Vector{Int64}[ ] for tmp in mstates @@ -1621,6 +1694,10 @@ function make_occ_obj(mstates_p,mstates_n) return occ_object(pbit,nbit,p_nljs,n_nljs,width) end +function get_bitarry_from_int(bit_int::Int64,numbit::Int64) + return reverse(digits(bit_int, base=2, pad=numbit)) +end + function update_occ_obj!(occ_obj,pbit_int,nbit_int) pbit_arr = reverse(digits(pbit_int, base=2, pad=length(occ_obj.pbit))) nbit_arr = reverse(digits(nbit_int, base=2, pad=length(occ_obj.nbit))) @@ -1629,7 +1706,7 @@ function update_occ_obj!(occ_obj,pbit_int,nbit_int) return nothing end -function get_occstring(occ_obj,mstates_p,mstates_n) +function get_occstring(occ_obj,msps_p,msps_n) pbit_arr = occ_obj.pbit nbit_arr = occ_obj.nbit width = occ_obj.width @@ -1637,7 +1714,7 @@ function get_occstring(occ_obj,mstates_p,mstates_n) pntext = "" jtxt = "-" bitarr = ifelse(pn==1,pbit_arr,nbit_arr) - mstates= ifelse(pn==1,mstates_p,mstates_n) + mstates= ifelse(pn==1,msps_p,msps_n) for (bitidx,bit) in enumerate(bitarr) n,l,j,tz,mz,oidx = mstates[bitidx] mark = ifelse(bit == 1,"x","o") @@ -1660,7 +1737,7 @@ end """ visualize all configurations in a given model-space """ -function visualize_configurations(mstates_p,mstates_n,pbits,nbits,mdim;mdim_max=100) +function visualize_configurations(msps_p,msps_n,pbits,nbits,mdim;mdim_max=100) if mdim > mdim_max println("You are trying to execute `visualize_configurations`` for Dim.= $(mdim)!") println("Are you sure?(y/n, default:n)") @@ -1673,7 +1750,7 @@ function visualize_configurations(mstates_p,mstates_n,pbits,nbits,mdim;mdim_max= println("") nth = 0 nblock = length(pbits) - occ_obj = make_occ_obj(mstates_p,mstates_n) + occ_obj = make_occ_obj(msps_p,msps_n) for block = 1:nblock t_pbits = pbits[block] t_nbits = nbits[block] @@ -1687,9 +1764,67 @@ function visualize_configurations(mstates_p,mstates_n,pbits,nbits,mdim;mdim_max= println("config: ",@sprintf("%4i",nth)) end update_occ_obj!(occ_obj,pbit,nbit) - get_occstring(occ_obj,mstates_p,mstates_n) + get_occstring(occ_obj,msps_p,msps_n) end end end return nothing -end \ No newline at end of file +end + +function entropy(Rvecs,pbits,nbits,tdims,to) + pdims = [0];for bi=1:length(pbits);push!(pdims,pdims[end]+length(pbits[bi]));end + ndims = [0];for bi=1:length(nbits);push!(ndims,ndims[end]+length(nbits[bi]));end + pdim = pdims[end]; ndim = ndims[end] + if ndim >= 1.e+6 + @warn "`entropy` is function is now very naive and slow. mdim >= 1.e+6 is not recommended and it will not be done..." + end + rho_p = zeros(Float64,pdim,pdim) + for (n,Rvec) in enumerate(Rvecs) + rho_p .= 0.0 + for bi = 1:length(pbits) + idim = tdims[bi] + nbit = nbits[bi] + ln = length(nbit) + pofst = pdims[bi] + for (pid_i,pbit_i) in enumerate(pbits[bi]) + tMi = idim + (pid_i-1)*ln + ri = pofst + pid_i + for (pid_j,pbit_j) in enumerate(pbits[bi]) + if pid_j ".msnt"),"w") println(io,"!snt:$(fn)\n!") - write_msnt_sps_spe(io,p_sps,n_sps,mstates_p,mstates_n,SPEs,similar_to_prevwork) - write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) + write_msnt_sps_spe(io,p_sps,n_sps,m_p_sps,msps_n,SPEs,similar_to_prevwork) + write_msnt_tbmes(io,Mtot,p_sps,n_sps,m_p_sps,msps_n,SPEs,olabels,oTBMEs,similar_to_prevwork) close(io) return nothing end @@ -41,16 +41,16 @@ struct ket_abJ J::Int64 end -function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) +function write_msnt_tbmes(io,Mtot,p_sps,n_sps,m_p_sps,msps_n,SPEs,olabels,oTBMEs,similar_to_prevwork) lp = length(p_sps) - lpm = length(mstates_p) - m_sps = vcat(mstates_p,mstates_n) + lpm = length(m_p_sps) + m_sps = vcat(m_p_sps,msps_n) allSPEs = vcat(SPEs[1],SPEs[2]) dict_msps2sps = Dict{Int64,Int64}() - for (idx,tmp) in enumerate(mstates_p) + for (idx,tmp) in enumerate(m_p_sps) dict_msps2sps[idx] = tmp[end] end - for (idx,tmp) in enumerate(mstates_n) + for (idx,tmp) in enumerate(msps_n) dict_msps2sps[idx+lpm] = tmp[end] + lp end @@ -67,8 +67,8 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o if pnrank==2; ctxt = "!Vpn:";end if pnrank==3; ctxt = "!Vnn:";end println(io,ctxt) - msps_a = ifelse(pnrank<=2,mstates_p,mstates_n) - msps_b = ifelse(pnrank>=2,mstates_n,mstates_p) + msps_a = ifelse(pnrank<=2,m_p_sps,msps_n) + msps_b = ifelse(pnrank>=2,msps_n,m_p_sps) ofst_a = ifelse(pnrank<=2,0,lpm) ofst_b = ifelse(pnrank>=2,lpm,0) for (ia,a) in enumerate(msps_a) @@ -122,6 +122,9 @@ function write_msnt_tbmes(io,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,o SPE_b = allSPEs[sps_b] e1b = ifelse(a==c && b==d,SPE_a+SPE_b,0.0) mat[idx_bra,idx_ket] = mat[idx_ket,idx_bra] = e1b + tbme_M + if a == 7 && b ==8 + println("abcd <$a $b|V|$c $d>J=$Jket =$tbme => tbme_M $tbme_M CG1 $CG1 CG2 $CG2") + end println(io, @sprintf("%5i",qbit_a),@sprintf("%5i",qbit_b), @sprintf("%5i",qbit_c),@sprintf("%5i",qbit_d), @sprintf("%5i",Jket), @sprintf("%15.6f",tbme_M)) end @@ -172,8 +175,8 @@ function main_trans_msnt(fn,target_nuc,target_Js=[];similar_to_prevwork=false) target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p,mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) - trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,mstates_p,mstates_n,SPEs,olabels,oTBMEs,similar_to_prevwork) + m_p_sps,msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) + trans_snt_msnt(fn,Anum,Mtot,p_sps,n_sps,m_p_sps,msps_n,SPEs,olabels,oTBMEs,similar_to_prevwork) end function svd_li6(Rvecs) @@ -207,10 +210,6 @@ function svd_li6(Rvecs) print_vec("",V[j,:];long=true) end println("") - # println("Vt") - # for j = 1:nsps - # print_vec("",Vt[j,:]) - # end Mat .= 0.0 end end \ No newline at end of file diff --git a/src/ShellModel/transit.jl b/src/ShellModel/transit.jl index 0f7834d9..316173bf 100644 --- a/src/ShellModel/transit.jl +++ b/src/ShellModel/transit.jl @@ -40,15 +40,19 @@ function tri_relation(ja,jb,jc) if abs(jc-ja) > jb ; TF=false;end return TF end - -function init_ho_by_mass(A,ihwprm=1) + +""" +Set HO parameter by an empirical formula. + +The default choice is 41A^(-1/3) MeV. For sd-shell nuclei (16<=A<=40), we use 45A^(-1/3)-25A^(-2/3) MeV by J. Blomqvist and A. Molinari, Nucl. Phys. A106, 545 (1968). +""" +function init_ho_by_mass(A,hwprm=1) nmass = [938.27231, 939.56563] amass = (nmass[1]+nmass[2])/2 hc = 197.32696 - if ihwprm == 1 ## 41A^(-1/3) MeV + if hwprm == 1 ## 41A^(-1/3) MeV hw = 41.0 * (A^(-1.0/3.0)) - elseif ihwprm == 2 ## 45A^(-1/3)-25A^(-2/3) MeV - #J. Blomqvist and A. Molinari, Nucl. Phys. A106, 545 (1968). + elseif hwprm == 2 ## hw = 45.0 * (A^(-1.0/3.0)) -25.0 * (A^(-2.0/3.0)) end bpar = hc/sqrt(hw*amass) @@ -75,11 +79,7 @@ function radius_power(k,n1,l1,n2,l2,bpar) return s end -function prep_obtr_diag(p_sps,n_sps, - mstates_p,mstates_n,tdims, - jocc_p,jocc_n, - pbits,nbits,bpar, - gfactors,eff_charge) +function prep_obtr_diag(p_sps,n_sps, msps_p,msps_n,tdims,pbits,nbits,bpar,gfactors,eff_charge) ## Note that mu is in units of muN (= 0.105 efm) lp=length(p_sps); ln=length(n_sps); lblock = length(nbits) ec_p,ec_n = eff_charge @@ -93,8 +93,8 @@ function prep_obtr_diag(p_sps,n_sps, pjumps_Q = op_E2[ ] njumps_Q = op_E2[ ] - vec_p_ani = [ false for i=1:length(mstates_p)] - vec_p_cre = [ false for i=1:length(mstates_p)] + vec_p_ani = [ false for i=1:length(msps_p)] + vec_p_cre = [ false for i=1:length(msps_p)] ex_r2 = 0.0 ; coeff= 0.0 for i=1:lp ni,li,ji,tzi = p_sps[i] @@ -104,8 +104,8 @@ function prep_obtr_diag(p_sps,n_sps, l6j = wigner6j(Float64,lf,li,1, ji//2,jf//2,1//2) s6j = wigner6j(Float64,1//2,1//2,1,ji//2,jf//2,lf) Q3j = wigner3j(Float64,ji//2,2,jf//2,1//2,0,-1//2) - c,mc_s,mc_idxs = possible_mz(p_sps[i],mstates_p) - a,ma_s,ma_idxs = possible_mz(p_sps[f],mstates_p) + c,mc_s,mc_idxs = possible_mz(p_sps[i],msps_p) + a,ma_s,ma_idxs = possible_mz(p_sps[f],msps_p) for mode in ["M1", "E2"] if mode == "M1" # selection rule @@ -164,8 +164,8 @@ function prep_obtr_diag(p_sps,n_sps, end end end - vec_n_ani = [ false for i=1:length(mstates_n)] - vec_n_cre = [ false for i=1:length(mstates_n)] + vec_n_ani = [ false for i=1:length(msps_n)] + vec_n_cre = [ false for i=1:length(msps_n)] for i=1:ln ni,li,ji,tzi = n_sps[i] for f = i:ln @@ -174,8 +174,8 @@ function prep_obtr_diag(p_sps,n_sps, l6j = wigner6j(Float64,lf,li,1,ji//2,jf//2,1//2) s6j = wigner6j(Float64,1//2,1//2,1,ji//2,jf//2,lf) Q3j = wigner3j(Float64,ji//2,2,jf//2,1//2,0,-1//2) - jc,mc_s,mc_idxs = possible_mz(n_sps[i],mstates_n) - ja,ma_s,ma_idxs = possible_mz(n_sps[f],mstates_n) + jc,mc_s,mc_idxs = possible_mz(n_sps[i],msps_n) + ja,ma_s,ma_idxs = possible_mz(n_sps[f],msps_n) for mode in ["M1", "E2"] if mode == "M1" if (ni !=nf || li != lf) @@ -284,7 +284,7 @@ end function prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, - mstates_p,mstates_n, + msps_p,msps_n, jocc_p,jocc_n, tdims_l,pbits_l,nbits_l, tdims_r,pbits_r,nbits_r, @@ -304,8 +304,8 @@ function prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, pjumps_Q = op_E2_nd[ ] njumps_Q = op_E2_nd[ ] - vec_p_ani = [ false for i=1:length(mstates_p)] - vec_p_cre = [ false for i=1:length(mstates_p)] + vec_p_ani = [ false for i=1:length(msps_p)] + vec_p_cre = [ false for i=1:length(msps_p)] ex_r2 = 0.0 ; coeff= 0.0 for i=1:lp ni,li,ji,tzi = p_sps[i] @@ -315,8 +315,8 @@ function prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, l6j = wigner6j(Float64,lf,li,1,ji//2,jf//2,1//2) s6j = wigner6j(Float64,1//2,1//2,1,ji//2,jf//2,lf) Q3j = wigner3j(Float64,ji//2,2,jf//2,1//2,0,-1//2) - c,mc_s,mc_idxs = possible_mz(p_sps[i],mstates_p) - a,ma_s,ma_idxs = possible_mz(p_sps[f],mstates_p) + c,mc_s,mc_idxs = possible_mz(p_sps[i],msps_p) + a,ma_s,ma_idxs = possible_mz(p_sps[f],msps_p) for mode in ["M1", "E2"] if mode == "M1" # slection rule if (ni !=nf || li != lf); continue;end @@ -372,8 +372,8 @@ function prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, end end end - vec_n_ani = [ false for i=1:length(mstates_n)] - vec_n_cre = [ false for i=1:length(mstates_n)] + vec_n_ani = [ false for i=1:length(msps_n)] + vec_n_cre = [ false for i=1:length(msps_n)] for i=1:ln ni,li,ji,tzi = n_sps[i] for f = 1:ln @@ -382,8 +382,8 @@ function prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, l6j = wigner6j(Float64,lf,li,1,ji//2,jf//2,1//2) s6j = wigner6j(Float64,1//2,1//2,1,ji//2,jf//2,lf) Q3j = wigner3j(Float64,ji//2,2,jf//2,1//2,0,-1//2) - jc,mc_s,mc_idxs = possible_mz(n_sps[i],mstates_n) - ja,ma_s,ma_idxs = possible_mz(n_sps[f],mstates_n) + jc,mc_s,mc_idxs = possible_mz(n_sps[i],msps_n) + ja,ma_s,ma_idxs = possible_mz(n_sps[f],msps_n) for mode in ["M1", "E2"] if mode == "M1" if (ni !=nf || li != lf);continue;end @@ -535,11 +535,10 @@ function calc_bifs(Mps_l,Mns_l,Mtot_l,Mps_r,Mns_r,Mtot_r) end """ - transit_main(sntf,target_nuc,jl2,jr2,in_wfs; - num_ev_l=100,num_ev_r=100,q=1,is_block=false,is_show=true, - calc_EM=true,gfactors=[1.0,0.0,5.586,-3.826],eff_charge=[1.5,0.5]) + transit_main(sntf,target_nuc,jl2,jr2,in_wfs;num_ev_l=100,num_ev_r=100,q=1,is_block=false,is_show=true,calc_EM=true,gfactors=[1.0,0.0,5.586,-3.826],eff_charge=[1.5,0.5]) + -Calculate the M1&E2 transitions for two wavefunctions +Function tocalculate the M1&E2 transitions from two given wavefunctions # Arguments - `sntf`:path to the interaction file @@ -559,12 +558,7 @@ Calculate the M1&E2 transitions for two wavefunctions - `q=1`:block size - `is_block=false`:to use Block algorithm """ -function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; - num_ev_l=100,num_ev_r=100, - q=1,is_block=false,is_show=true, - calc_EM=true, - gfactors=[1.0,0.0,5.586,-3.826], - eff_charge=[1.5,0.5]) +function transit_main(sntf,target_nuc,jl2,jr2,in_wfs;num_ev_l=100,num_ev_r=100,q=1,is_block=false,is_show=true,calc_EM=true,gfactors=[1.0,0.0,5.586,-3.826],eff_charge=[1.5,0.5]) if length(in_wfs) == 0;println("input wfs must be specified");exit();end to = TimerOutput() @@ -577,7 +571,7 @@ function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; target_el = replace.(target_nuc, string(Anum)=>"") Z,N,vp,vn = getZNA(target_el,Anum,cp,cn) - mstates_p, mstates_n,mz_p,mz_n = def_mstates(p_sps,n_sps) + msps_p, msps_n,mz_p,mz_n = construct_msps(p_sps,n_sps) widx = [1,2] if jl2 < jr2 @@ -585,12 +579,8 @@ function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; end Mtot_l = jl2; Mtot_r = jr2 - pbits_l,nbits_l,jocc_p,jocc_n,Mps_l,Mns_l,tdims_l = occ(p_sps,mstates_p,mz_p,vp, - n_sps,mstates_n,mz_n,vn, - Mtot_l) - pbits_r,nbits_r,jocc_p,jocc_n,Mps_r,Mns_r,tdims_r = occ(p_sps,mstates_p,mz_p,vp, - n_sps,mstates_n,mz_n,vn, - Mtot_r) + pbits_l,nbits_l,jocc_p,jocc_n,Mps_l,Mns_l,tdims_l = occ(p_sps,msps_p,mz_p,vp,n_sps,msps_n,mz_n,vn,Mtot_l) + pbits_r,nbits_r,jocc_p,jocc_n,Mps_r,Mns_r,tdims_r = occ(p_sps,msps_p,mz_p,vp,n_sps,msps_n,mz_n,vn,Mtot_r) mdim_l = tdims_l[end]; mdim_r = tdims_r[end] println("wfl: ",in_wfs[widx[1]]) if in_wfs[widx[1]] != in_wfs[widx[2]]; println("wfr: ",in_wfs[widx[2]]);end @@ -605,7 +595,7 @@ function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; # operation of EM transition operators O|Phi> @timeit to "prep" begin op_p_mu,op_n_mu,op_p_Q,op_n_Q = prep_obtr_nondiag(jl2,jr2,p_sps,n_sps, - mstates_p,mstates_n, + msps_p,msps_n, jocc_p,jocc_n, tdims_l,pbits_l,nbits_l, tdims_r,pbits_r,nbits_r, @@ -706,23 +696,16 @@ function transit_main(sntf,target_nuc,jl2,jr2,in_wfs; return nothing end -function eval_moment(Mtot,Rvecs,totJs, - p_sps,n_sps, - mstates_p,mstates_n,tdims, - jocc_p,jocc_n,pbits,nbits,bpar, - gfactors,eff_charge) +function eval_moment(Mtot,Rvecs,totJs,p_sps,n_sps,msps_p,msps_n,tdims,jocc_p,jocc_n,pbits,nbits,bpar,gfactors,eff_charge) mdim = tdims[end] c_mom_mu = sqrt(4.0*pi/3.0) c_mom_Q = sqrt(16.0*pi/5.0) - op_p_mu,op_n_mu,op_p_Q,op_n_Q = prep_obtr_diag(p_sps,n_sps, - mstates_p,mstates_n, - tdims,jocc_p,jocc_n, - pbits,nbits,bpar, - gfactors,eff_charge) + op_p_mu,op_n_mu,op_p_Q,op_n_Q = prep_obtr_diag(p_sps,n_sps,msps_p,msps_n,tdims,pbits,nbits,bpar,gfactors,eff_charge) tx_mom = "" twf1 = zeros(Float64,mdim) twf2 = zeros(Float64,mdim) Mi = Mtot//2; Mf = Mtot//2 + if -1 in totJs; println("");@warn "J=-1 states are to be skipped in eval_moment";end for (nth,wf) in enumerate(Rvecs) twf1 .= 0.0 ; twf2 .= 0.0 # for M1 @@ -732,15 +715,17 @@ function eval_moment(Mtot,Rvecs,totJs, p_oprts = op_p_Q; n_oprts = op_n_Q op_obtr_diag(p_oprts,n_oprts,pbits,nbits,tdims,wf,twf2) - Ji = Int(2*totJs[nth]) // 2; + Ji = Int(2*totJs[nth]) // 2 + if Ji < 0;continue;end for np = nth:length(Rvecs) tx = "" wf_l = Rvecs[np] Jf = Int(2*totJs[np])//2 + if Jf < 0;continue;end lam = 1 omu = div(Mf-Mi,2) sel = wigner3j(Float64,Jf,lam,Ji,-Mf,omu,Mi) - if sel != 0 + if sel != 0.0 signmu = (-1)^(Jf-Mf) cg = wigner3j(Float64,Ji,lam,Jf,-Ji,omu,Jf) / sel if np ==nth diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index 30e662bb..3ef22c37 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -649,32 +649,36 @@ end function get_nkey2(i,j;ofst=10^3) return i + j * ofst end -function get_nkey2_u(i,j;ofst=10^3)::UInt64 - return UInt64(i + j * ofst) + +function get_nkey2_u(i,j)::UInt64 + return (UInt64(i) << 10) + UInt64(j) end function get_nkey3(i,j,k;ofst=10^3) return i + ofst * j + ofst^2 * k end -function get_nkey3_JPT(arr::Vector{Int64};ofst=10^3) - aTz,P,J = arr - return UInt64(aTz + ofst *(P+2) + ofst^2 * J) +function get_nkey3_u(i,j,k)::UInt64 + return (UInt64(i) << 20) + (UInt64(j) << 10) + UInt64(k) +end + +function get_nkey3_JPT(arr::Vector{Int64})::UInt64 + return (UInt64(arr[1]+2) << 20) + (UInt64(arr[2]+2) << 10) + UInt64(arr[3]) end -function get_nkey3_JPT(aTz,P,J;ofst=10^3) - return UInt64(aTz + ofst *(P+2) + ofst^2 * J) +function get_nkey3_JPT(aTz::Int64,P::Int64,J::Int64)::UInt64 + return (UInt64(aTz+2) << 20) + (UInt64(P+2) << 10) + UInt64(J) end -function get_nkey4(i,j,k,l;ofst=10^3) - return i + ofst * j + ofst^2 * k + ofst^3 * l +function get_nkey3_ketJ(i,j,J)::UInt64 + return (UInt64(i) << 20) + (UInt64(j) << 10) + UInt64(J) end -function get_nkey4_ketJT(i,j,J,Tz;ofst=10^3)::UInt64 - return UInt64(i + ofst * j + ofst^2 * J + ofst^3 * (Tz+2)) +function get_nkey4(i,j,k,l;ofst=10^3) + return i + ofst * j + ofst^2 * k + ofst^3 * l end -function get_nkey6(i,j,k,l,m,n;ofst=10^3)::UInt64 - return UInt64(i + ofst * j + ofst^2 * k + ofst^3 * l+ ofst^4 * m + ofst^5 * n) +function get_nkey6(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64)::UInt64 + return (UInt64(j1) << 50) + (UInt64(j2) << 40) +(UInt64(j3) << 30) + (UInt64(j4) << 20) + (UInt64(j5) << 10) + UInt64(j6) end """ @@ -718,20 +722,63 @@ function get_phase_j3(j1::Int64,j2::Int64,j3::Int64)::Float64 end function call_d6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64,d6j::Dict{UInt64,Float64})::Float64 - if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt((j3+1)*(j6+1)); end - if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt((j1+1)*(j4+1)); end - if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt((j2+1)*(j5+1)); end - if j4 == 0; return delta(j3,j5) * delta(j2,j6) * get_phase_j3(j1,j2,j3) / sqrt((j3+1)*(j6+1)); end - if j5 == 0; return delta(j3,j4) * delta(j1,j6) * get_phase_j3(j1,j2,j3) / sqrt((j1+1)*(j4+1)); end - if j6 == 0; return delta(j1,j5) * delta(j2,j4) * get_phase_j3(j1,j2,j3) / sqrt((j2+1)*(j5+1)); end - nkey = get_key6j_sym(j1,j2,j3,j4,j5,j6) + if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt(1.0*(j1+1)*(j4+1)); end + if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt(1.0*(j2+1)*(j5+1)); end + if j4 == 0; return delta(j3,j5) * delta(j2,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j5 == 0; return delta(j3,j4) * delta(j1,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j1+1)*(j4+1)); end + if j6 == 0; return delta(j1,j5) * delta(j2,j4) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j2+1)*(j5+1)); end + return d6j[get_key6j_sym(j1,j2,j3,j4,j5,j6)] +end + +function call_d6j_defined(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64,d6j::Dict{UInt64,Float64})::Float64 + if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt(1.0*(j1+1)*(j4+1)); end + if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt(1.0*(j2+1)*(j5+1)); end + if j4 == 0; return delta(j3,j5) * delta(j2,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j5 == 0; return delta(j3,j4) * delta(j1,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j1+1)*(j4+1)); end + if j6 == 0; return delta(j1,j5) * delta(j2,j4) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j2+1)*(j5+1)); end + nkey = get_nkey6(j1,j2,j3,j4,j5,j6) return d6j[nkey] end +function call_d6j_defbyrun(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64,d6j::Dict{UInt64,Float64};def_mode=false)::Float64 + if j1 == 0; return delta(j5,j6) * delta(j2,j3) * get_phase_j3(j4,j5,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j2 == 0; return delta(j1,j3) * delta(j4,j6) * get_phase_j3(j5,j1,j6) / sqrt(1.0*(j1+1)*(j4+1)); end + if j3 == 0; return delta(j1,j2) * delta(j4,j5) * get_phase_j3(j2,j4,j6) / sqrt(1.0*(j2+1)*(j5+1)); end + if j4 == 0; return delta(j3,j5) * delta(j2,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j3+1)*(j6+1)); end + if j5 == 0; return delta(j3,j4) * delta(j1,j6) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j1+1)*(j4+1)); end + if j6 == 0; return delta(j1,j5) * delta(j2,j4) * get_phase_j3(j1,j2,j3) / sqrt(1.0*(j2+1)*(j5+1)); end + if def_mode + nkey = get_nkey6(j1,j2,j3,j4,j5,j6) + t6j = wigner6j(Float64,j1//2,j2//2,j3//2,j4//2,j5//2,j6//2) + if !haskey(d6j,nkey) #&& t6j != 0.0 + d6j[nkey] = t6j + return t6j + end + return 0.0 + else + nkey = get_nkey6(j1,j2,j3,j4,j5,j6) + return d6j[nkey] + #return get(d6j,nkey,0.0) + end +end function j_col_score(j1::Int64,j2::Int64)::Int64 100 * (j1 + j2) + min(j1,j2) end +""" +Function to get *canonical* order of 6j-symbol arguments: +```math +\\left\\{ \\begin{matrix} j_1 & j_3 & j_5 \\\\ j_2 & j_4 & j_6\\end{matrix} \\right\\} +``` + +The canonical order is defined as follows: +- Since the 6j-symbol is invariant under permutation of any two columns, we can always re-order the columns such that ``j_1+j_2 \\leq j_3+j_4 \\leq j_5+j_6``. +- If sum of two columns are equal, we re-order columns based on `j_col_score`, using the minimum j value of the two columns. +- Since the 6j-symbol is invariant under permutation rows for any two columns, we can always re-order the rows such that ``j_1 \\leq j_2, j_3 \\leq j_4, j_5 \\leq j_6`` if any column have the same j. +- If the elements of any column are different from each other, the relation between upper and lower j will always be either ``\\vee \\vee \\vee \\& \\vee \\land\\land`` or ``\\land\\land\\land \\& \\land \\vee \\vee ``. We can always re-order the rows such that the ``\\land\\land\\land`` or ``\\vee \\vee \\vee`` is satisfied. +""" function get_canonical_order_6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int64,j6::Int64)::Int64 o = 0 cscore_12 = j_col_score(j1,j2) @@ -740,7 +787,7 @@ function get_canonical_order_6j(j1::Int64,j2::Int64,j3::Int64,j4::Int64,j5::Int6 if cscore_12 <= cscore_34 #12 is fixed => 312, 132, 123 if cscore_34 <= cscore_56 o = 123 - elseif cscore_56 < cscore_12 # 3 < 12 + elseif cscore_56 < cscore_12 # col-3 should be the first column o = 312 else o = 132 @@ -801,6 +848,7 @@ function get_key6j_sym(j1::Int64,j3::Int64,j5::Int64,j2::Int64,j4::Int64,j6::Int return get_nkey6(tj1,tj4,tj6,tj2,tj3,tj5) end end + @error "This never happens." end function call_d9j_int(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) @@ -849,7 +897,7 @@ function call_d9j_lsj(j1,j2,j3,j4,j5,j6,j7,j8,j9,d9j) end """ -`dWS2n` struct +Function to construct `dWS2n` struct. """ function prep_dWS2n(params,to;emax_calc=0) emax = ifelse(emax_calc!=0,emax_calc,params.emax) @@ -862,12 +910,11 @@ function prep_dWS2n(params,to;emax_calc=0) @timeit to "d6j_int" d6j_int = prep_d6j_int(emax,jmax,to) @timeit to "d6j_lj" d6j_lj = prep_d6j_lj(jmax) @timeit to "d9j" d9j_lsj = prep_d9j_lsj(jmax,lmax) - @timeit to "HOB" dictHOB = prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) - + @timeit to "HOB" dictHOB = prep_dictHOB(e2max,dtri,dcgm0,d6j_int,to) println("size of dWS (jmax $jmax lmax $lmax e2max $e2max Nnmax $Nnmax):\n", show_size_inMB(" dtri",dtri), show_size_inMB(" dcgm0",dcgm0), show_size_inMB("d6j_int",d6j_int),show_size_inMB(" d6j_lj",d6j_lj),"\n", - show_size_inMB("d9j_lsj",d9j_lsj),show_size_inMB("dictHOB",dictHOB)) + show_size_inMB("d9j_lsj",d9j_lsj),show_size_inMB("dictHOB",dictHOB)) return dWS2n(dtri,dcgm0,d6j_int,d6j_lj,d9j_lsj,dictHOB) end diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl index 54f3a26e..71c0fccc 100644 --- a/src/chiEFTint/nn_sampling.jl +++ b/src/chiEFTint/nn_sampling.jl @@ -31,9 +31,9 @@ function nn_IMSRG_sampling(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_p hw = chiEFTobj.params.hw emax = chiEFTobj.params.emax if valencespace == "" - hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,Hsample=true,Operators=["Rp2"]) + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,corenuc="",ref="nuc",fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) else - hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,valencespace=valencespace,corenuc=corenuc,ref=ref,fn_params=fn_params,Hsample=true,Operators=["Rp2"]) + hf_main(nucs,sntf,hw,emax;is_show=is_show,doIMSRG=true,valencespace=valencespace,corenuc=corenuc,ref=ref,fn_params=fn_params,debugmode=2,Hsample=true,Operators=["Rp2"]) end for ch = 1:length(V12mom) V12mom[ch] .= 0.0 diff --git a/src/chiEFTint/struct_const_io.jl b/src/chiEFTint/struct_const_io.jl index adaff8e6..443df91a 100644 --- a/src/chiEFTint/struct_const_io.jl +++ b/src/chiEFTint/struct_const_io.jl @@ -34,6 +34,8 @@ delta(a::Int64,b::Int64) = ifelse(a==b,1.0,0.0) delta(a::Float64,b::Float64) = ifelse(a==b,1.0,0.0) hat(a::Int64) = sqrt(2.0*a+1.0) hat(a::Float64) = sqrt(2.0*a+1.0) +hahat(a::Int64) = 2.0*a+1.0 + function chara_SLJ(S,L,Lp,J) if L==Lp return string(Int(2*S+1))*chara_L[L+1]*string(J) diff --git a/src/hartreefock.jl/def_struct.jl b/src/hartreefock.jl/def_struct.jl index 9a504f4f..3c72ab1a 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -81,13 +81,13 @@ struct `Chan2bD` # Fields - `Chan2b::Vector{chan2b}` array of chan2b (ch=1,...,nchan) - `dict_ch_JPT::Dict{Vector{Int64},VdictCh}` dict to get VdictCh by given key `[J,prty,T]` -- `dict_ch_idx_from_ket::Vector{Vector{Dict{Int64,Vector{Vector{Int64}}}}}` dict to get [ch,idx], having array structure [pnrank(=1/2/3)][J+1], `key`=ket +- `dict_ch_idx_from_ket::Vector{Dict{UInt64,NTuple{2,Int64}}}` dict to get `(ch,idx)`, having array structure [pnrank(=1/2/3)] and key structure [i_ket,j_ket,J]. - `dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}}` dict to get idx from ket, having array structure [ch] """ struct chan2bD Chan2b::Vector{chan2b} dict_ch_JPT::Dict{UInt64,VdictCh} - dict_ch_idx_from_ket::Dict{UInt64,NTuple{2,Int64}} + dict_ch_idx_from_ket::Vector{Dict{UInt64,NTuple{2,Int64}}} dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} end @@ -111,22 +111,24 @@ struct PandyaObject Chan2b::Vector{chan2b} phkets::Vector{Vector{Int64}} copy_1bmat::Vector{Matrix{Float64}} - mats_nab::Vector{Matrix{Float64}} - mats_nab_bar::Vector{Matrix{Float64}} - dict_ich_idx_from_ketcc::Vector{Dict{Int64,Int64}} + vecs_nab::Vector{Vector{Float64}} + vecs_nab_bar::Vector{Vector{Float64}} + dict_ich_idx_from_ketcc::Vector{Dict{UInt64,Int64}} XYbars::Vector{Vector{Matrix{Float64}}} Zbars::Vector{Matrix{Float64}} PhaseMats::Vector{Matrix{Float64}} tMat::Vector{Matrix{Float64}} - dict_ch2ich::Dict{Int64,Int64} + dict_ch2ich::Vector{Int64} keys6j::Vector{Vector{Int64}} util122::Vector{Vector{single_util122}} Mats_hh::Vector{Matrix{Float64}} Mats_pp::Vector{Matrix{Float64}} Mats_ph::Vector{Matrix{Float64}} + vec_flat::Vector{Float64} + idxdict_nth::Dict{UInt64,Int64} + Pandya3Channels::Vector{NTuple{3,Int64}} end - mutable struct valDictMonopole monopole::Vector{Float64} vals::Vector{Vector{Int64}} @@ -246,7 +248,7 @@ struct ModelSpace end """ -mutable struct `Operator` +struct `Operator` # Fields - `zerobody::Vector{Float64}` zerobody part of the operator - `onebody::Vector{Matrix{Float64}}` one-body matrix elements ([1]=>proton, [2]=>neutron) @@ -254,12 +256,12 @@ mutable struct `Operator` - `hermite::Bool` whether it is hermitian operator or not - `antihermite::Bool` antihermitian or not """ -mutable struct Operator +struct Operator zerobody::Vector{Float64} onebody::Vector{Matrix{Float64}} twobody::Vector{Matrix{Float64}} - hermite::Bool - antihermite::Bool + hermite::Vector{Bool} + antihermite::Vector{Bool} end """ diff --git a/src/hartreefock.jl/io_input.jl b/src/hartreefock.jl/io_input.jl index fde1a2df..5f57b7a2 100644 --- a/src/hartreefock.jl/io_input.jl +++ b/src/hartreefock.jl/io_input.jl @@ -118,14 +118,12 @@ function readsnt(sntf,binfo,to) @inbounds for i = 1:lp ith,n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i]," "))[1:5]) if (2*n+l <= emax_calc) - #push!(p_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) push!(p_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end @inbounds for i = 1:lp ith, n,l,j,tz = map(x->parse(Int,x),rm_nan(split(lines[1+i+ln]," "))[1:5]) if (2*n+l <= emax_calc) - #push!(n_sps,SingleParticleState(n,l,j,tz,0.0,false,false,false)) push!(n_sps,SingleParticleState(n,l,j,tz,[0.0],[false],[false],[false])) end end @@ -465,7 +463,7 @@ function store_1b2b(sps,dicts1b::Dict1b,dicts,binfo) Chan1b = def_chan1b(dim1b,sps,dicts1b) Chan2bD,Gamma,maxnpq,V2 = def_chan2b(binfo,dicts,sps) dictsnt = dictSnt(dictTBMEs,dictMonopole) - Hamil = Operator([0.0],[p1b,n1b],V2,true,false) + Hamil = Operator([0.0],[p1b,n1b],V2,[true],[false]) return Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq end @@ -628,19 +626,19 @@ function def_chan2b(binfo,dicts,sps) end end end - push!(V2b, vmat) + push!(V2b, vmat) end end end nch = length(Chan2b) - dict_ch_idx_from_ket = Dict{UInt64,NTuple{2,Int64}}( ) + dict_ch_idx_from_ket = [ Dict{UInt64,NTuple{2,Int64}}( ) for Tz = -2:2:2] # Tz vector dict_idx_from_chket = [Dict{Vector{Int64},Int64}( ) for _ = 1:nch] for ch = 1:nch tbc = Chan2b[ch]; tkets = tbc.kets; Tz = tbc.Tz; J = tbc.J - target = dict_ch_idx_from_ket#[div(Tz+2,2)+1][J+1] + target = dict_ch_idx_from_ket[div(Tz+2,2)+1] target2 = dict_idx_from_chket[ch] for (idx,ket) in enumerate(tkets) - nkey = get_nkey4_ketJT(ket[1],ket[2],J,Tz) + nkey = get_nkey3_ketJ(ket[1],ket[2],J) target[nkey] = (ch,idx) target2[[ket[1],ket[2]]] = idx end diff --git a/src/hartreefock.jl/main.jl b/src/hartreefock.jl/main.jl index 5c7c74a5..76475c17 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -1,5 +1,5 @@ """ - hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) + hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace=[],corenuc="",ref="nucl") Main API to carry out HF/HFMBPT or IMSRG calculation from snt file # Arguments @@ -16,9 +16,11 @@ Main API to carry out HF/HFMBPT or IMSRG calculation from snt file - `valencespace=[]` to spacify the valence space (e.g., "sd-shell" or ["sd-shell"], [[0,1,1,-1],[0,1,3,-1], [0,1,1,1],[0,1,3,1]]), if this is not empty, it tries to perform VS-IMSRG calculations - `corenuc=""` core nucleus, example=> "He4" - `ref="nucl"` to specify target reference state, "core" or "nucl" is supported -- `restart_from_files=String[]` to start IMSRG flow from Omega files (in hdf5 fmt) """ -function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",Hsample=false,restart_from_files=String[]) +function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show=false,doIMSRG=false,valencespace="",corenuc="",ref="nucl",return_obj=false,oupfn="",fn_params="optional_parameters.jl",debugmode=0,Hsample=false,restart_from_files=String[]) + BLAS.set_num_threads(1) + println("BLAS.get_config() ",BLAS.get_config()) + println("BLAS.get_num_threads() $(BLAS.get_num_threads()) nthreads $(Base.Threads.nthreads())") @assert isfile(sntf) "sntf:$sntf is not found!" to = TimerOutput() io = select_io(false,"",nucs;use_stdout=true,fn=oupfn) @@ -74,7 +76,7 @@ function hf_main(nucs,sntf,hw,emax_calc;verbose=false,Operators=String[],is_show HFobj = hf_iteration(binfo,HFdata[i],sps,Hamil,dictsnt.dictTBMEs,Chan1b,Chan2bD,Gamma,maxnpq,dWS,to;verbose=verbose,io=io,E0cm=E0cm) end if doIMSRG - IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,Hsample=Hsample,restart_from_files=restart_from_files) + IMSRGobj = imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,dWS,valencespace,Operators,MatOp,to;fn_params=fn_params,debugmode=debugmode,Hsample=Hsample,restart_from_files=restart_from_files) if return_obj; return IMSRGobj;end else if "Rp2" in Operators @@ -642,7 +644,7 @@ function getHNO(binfo,tHFdata,E0,p_sps,n_sps,occ_p,occ_n,h_p,h_n, tmp = tHFdata.data E = tmp[1] E[1] = E0+EMP2+EMP3; E[2] = Eexp - H0 = Operator([E0],[fp,fn],Gamma,true,false) + H0 = Operator([E0],[fp,fn],Gamma,[true],[false]) return HamiltonianNormalOrdered(H0,E0,EMP2,EMP3,Cp,Cn,e1b_p,e1b_n,modelspace) end diff --git a/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index 25b286a5..45b27463 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -2,7 +2,7 @@ aOp!(Op::Operator,a::Float64) function to multiply scaler to an operator. """ -function aOp!(Op::Operator,a) +function aOp!(Op::Operator,a::Float64) Op.zerobody .*= a for pn =1:2 lmul!(a,Op.onebody[pn]) @@ -17,7 +17,7 @@ end aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a::Float64,b::Float64) function to overwrite ```Op2``` by ```a*Op1 + b*Op2``` """ -function aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a,b) +function aOp1_p_bOp2!(Op1::Operator,Op2::Operator,a::Float64,b::Float64) aOp!(Op2,b) Op2.zerobody[1] += a * Op1.zerobody[1] for pn = 1:2 @@ -34,7 +34,7 @@ end aOp1_p_bOp2(Op1::Operator,Op2::Operator,a,b) function to return new Operator = aOp1 + bOp2 """ -function aOp1_p_bOp2(Op1::Operator,Op2::Operator,a,b) +function aOp1_p_bOp2(Op1::Operator,Op2::Operator,a::Float64,b::Float64) ret = deepcopy(Op1); aOp!(ret,0.0) ret.zerobody[1] = a*Op1.zerobody[1] + b*Op2.zerobody[1] for pn = 1:2 @@ -53,7 +53,7 @@ end aOp1_p_bOp2_Op3!(Op1::Operator,Op2::Operator,Op3::Operator,a,b,c) function to overwrite `Op3` by `c*Op3 + a*Op1 + b*Op2` """ -function aOp1_p_bOp2_Op3!(Op1::Operator,Op2::Operator,Op3::Operator,a,b,c) +function aOp1_p_bOp2_Op3!(Op1::Operator,Op2::Operator,Op3::Operator,a::Float64,b::Float64,c::Float64) aOp!(Op3,c) Op3.zerobody[1] += a * Op1.zerobody[1] + b * Op2.zerobody[1] for pn = 1:2 @@ -88,7 +88,7 @@ function InitOp(Chan1b,Chan2b) npq = length(tkets) push!(twobody,zeros(Float64,npq,npq)) end - return Operator([0.0],onebody,twobody,true,false) + return Operator([0.0],onebody,twobody,[true],[false]) end """ @@ -719,7 +719,7 @@ end evaluate charge radii with IMSRG. """ -function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMono,MatOp,restart_from_files,to) +function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,d6j_defbyrun,dictMono,MatOp,restart_from_files,to;debug_mode=false) Chan2b = Chan2bD.Chan2b; dict_2b_ch = Chan2bD.dict_ch_JPT tnuc = binfo.nuc N = tnuc.N @@ -752,7 +752,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo s = parse(Float64,split(split(split(fn,"_")[end],"s")[end],".h5")[1]) aOp!(tmpOp,0.0); aOp!(tmpOp2,0.0); aOp!(Nested,0.0) update_Op_with_fvec!(fvec,tOmega,dict_idx_flatvec_to_op) - BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_defbyrun,PandyaObj,to) Rpp = tmpOp.zerobody[1] Rch2_emu = Rpp + Rp2 + N/Z *Rn2 + DF Rch_emu = sqrt(Rch2_emu) @@ -792,7 +792,7 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dWS,dictMo nwritten = IMSRGobj.n_written_omega[1] for i = 1:nwritten read_omega_bin!(binfo,Chan2b,i,tOmega) - BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dWS,PandyaObj,to) + BCH_Transform(tOmega,Op_Rp2,tmpOp,tmpOp2,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,d6j_defbyrun,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Op_Rp2,1.0,0.0) end end From 5ad3ee4c0c271c05840d397d69a3f3d64fb767d3 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 22 Aug 2023 10:28:29 +0900 Subject: [PATCH 257/269] perfrmance improved --- Manifest.toml | 32 +- Project.toml | 2 + src/ShellModel/variational_ansatz.jl | 576 +++++++++++++++++++++++++++ 3 files changed, 609 insertions(+), 1 deletion(-) create mode 100644 src/ShellModel/variational_ansatz.jl diff --git a/Manifest.toml b/Manifest.toml index c13b7c1f..a6df5fef 100644 --- a/Manifest.toml +++ b/Manifest.toml @@ -2,7 +2,7 @@ julia_version = "1.9.0" manifest_format = "2.0" -project_hash = "75a37764e6eeb8eca4447b92dba9952b3d25bb33" +project_hash = "dd7b4a4d19c7b70a09e31975bfcbbdc16981125d" [[deps.Adapt]] deps = ["LinearAlgebra", "Requires"] @@ -164,6 +164,12 @@ uuid = "7b1f6079-737a-58dc-b8bc-7a2ca5c1b5ee" deps = ["Random"] uuid = "9fa8497b-333b-5362-9e8d-4d0656e87820" +[[deps.GPUArraysCore]] +deps = ["Adapt"] +git-tree-sha1 = "2d6ca471a6c7b536127afccfa7564b5b39227fe0" +uuid = "46192b85-c4d5-4398-a991-12ede77f4527" +version = "0.1.5" + [[deps.Glob]] git-tree-sha1 = "4df9f7e06108728ebf00a0a11edee4b29a482bb2" uuid = "c27321d9-0574-5035-807b-f59d2c89b15c" @@ -196,6 +202,12 @@ git-tree-sha1 = "f366daebdfb079fd1fe4e3d560f99a0c892e15bc" uuid = "18e54dd8-cb9d-406c-a71d-865a43cbb235" version = "0.1.0" +[[deps.IntelOpenMP_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] +git-tree-sha1 = "ad37c091f7d7daf900963171600d7c1c5c3ede32" +uuid = "1d5cc7b8-4909-519e-a0f8-d0f5ad9712d0" +version = "2023.2.0+0" + [[deps.InteractiveUtils]] deps = ["Markdown"] uuid = "b77e0a4c-d291-57a0-90e8-8db25a27a240" @@ -228,6 +240,12 @@ git-tree-sha1 = "49fb3cb53362ddadb4415e9b73926d6b40709e70" uuid = "b14d175d-62b4-44ba-8fb7-3064adc8c3ec" version = "0.2.4" +[[deps.KrylovKit]] +deps = ["ChainRulesCore", "GPUArraysCore", "LinearAlgebra", "Printf"] +git-tree-sha1 = "1a5e1d9941c783b0119897d29f2eb665d876ecf3" +uuid = "0b1a1467-8014-51b9-945f-bf0ae24f4b77" +version = "0.6.0" + [[deps.LRUCache]] git-tree-sha1 = "d862633ef6097461037a00a13f709a62ae4bdfdd" uuid = "8ac3fa9e-de4c-5943-b1dc-09c6b5f20637" @@ -283,6 +301,18 @@ version = "0.3.19" [[deps.Logging]] uuid = "56ddb016-857b-54e1-b83d-db4d58db5568" +[[deps.MKL]] +deps = ["Artifacts", "Libdl", "LinearAlgebra", "MKL_jll"] +git-tree-sha1 = "100521a1d2181cb39036ee1a6955d6b9686bb363" +uuid = "33e6dc65-8f57-5167-99aa-e5a354878fb2" +version = "0.6.1" + +[[deps.MKL_jll]] +deps = ["Artifacts", "IntelOpenMP_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "Pkg"] +git-tree-sha1 = "eb006abbd7041c28e0d16260e50a24f8f9104913" +uuid = "856f044c-d86e-5d09-b602-aeab76dc8ba7" +version = "2023.2.0+0" + [[deps.MLStyle]] git-tree-sha1 = "bc38dff0548128765760c79eb7388a4b37fae2c8" uuid = "d8e11817-5142-5d16-987a-aa16d5891078" diff --git a/Project.toml b/Project.toml index 2c4b7ac3..010d27ac 100644 --- a/Project.toml +++ b/Project.toml @@ -9,9 +9,11 @@ Combinatorics = "861a8166-3701-5b0c-9a16-15d98fcdc6aa" FLoops = "cc61a311-1640-44b5-9fba-1b764f453329" Glob = "c27321d9-0574-5035-807b-f59d2c89b15c" HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f" +KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77" LaTeXStrings = "b964fa9f-0449-5b57-a5c2-d3ea65f4040f" LatinHypercubeSampling = "a5e1c1ea-c99a-51d3-a14d-a9a37257b02d" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" +MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2" MPI = "da04e1cc-30fd-572f-bb4f-1f8673147195" Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" diff --git a/src/ShellModel/variational_ansatz.jl b/src/ShellModel/variational_ansatz.jl new file mode 100644 index 00000000..f1fcd2cb --- /dev/null +++ b/src/ShellModel/variational_ansatz.jl @@ -0,0 +1,576 @@ +""" +The main API for VMC (w/ pairwise ansatz). +""" +function main_vmc(psi_exact,eigenvals,tdims,msps_p,msps_n, + pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Mps,delMs,Vpn, + Jidxs,oPP,oNN,oPNu,oPNd) + state_idx = 1 + psi_gs = psi_exact[state_idx] + mdim = tdims[end] + @assert mdim <= 300 "vmc function is now valid for mdim <= 300" + + # Make block w.f. for the ground state + psi_block = [ zeros(Float64,length(pbits[bi]),length(nbits[bi])) for bi = 1:length(pbits)] + make_block_wf!(psi_gs,psi_block,pbits,nbits) + #svd_block_wf(psi_block) + + # Flatten Hamiltonian operator to (mdim,mdim) matrix => Hflat + Hflat = calc_Hflat(tdims,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Mps,delMs,Vpn) + print_vec("eigvals(Hflat)",eigvals(Hflat)) + + ### low-rank approximation of "many-body wavefunction" + + pdim = sum( [size(psi_block[i])[1] for i = 1:length(pbits)] ) + ndim = sum( [size(psi_block[i])[2] for i = 1:length(pbits)] ) + + psi_config = zeros(Float64,pdim,ndim) + p_ofst = n_ofst = 0 + flat_idx = 1 + for bi = 1:length(pbits) + for pidx = 1:length(pbits[bi]) + for nidx = 1:length(nbits[bi]) + psi_config[p_ofst+pidx,n_ofst+nidx] = psi_gs[flat_idx] + flat_idx += 1 + end + end + p_ofst += length(pbits[bi]) + n_ofst += length(nbits[bi]) + end + + # construct product state + dict_idxs = prep_product_state(pbits,nbits,msps_p,msps_n) + + U,S,V = svd(psi_config) + print_vec("S:\n",S) + + pbits_flat = vcat(pbits...) + nbits_flat = vcat(nbits...) + println("n_msps $msps_n") + println("neutron configs. $nbits_flat") + + + for trank in 1:rank(psi_config) + idxs_rank = collect(1:trank) + + # # # for 8Be remove index from Array + # idxs_rank = Int64[ ] + # for i = 1:size(V)[2] + # #println("abs ", abs.(V'[i,[3,4,5,11,12,13]]), " sum(abs)", sum(abs.(V'[i,[3,4,5,11,12,13]]))) + # if sum(abs.(V'[i,[3,4,5,11,12,13]])) > 1.e-8; continue;end + # push!(idxs_rank,i) + # end + # idxs_rank = idxs_rank[1:min(length(idxs_rank),trank)] + # println("idxs_rank $idxs_rank") + + subC = U[:,idxs_rank]*Diagonal(S[idxs_rank])*V'[idxs_rank,:] + + + subpsi = subC + subpsi ./= sqrt(sum(subpsi.^2)) + + #print_mat("U",U) + #print_mat("V^T",V') + + vec_trial = zeros(Float64,mdim) + p_ofst = n_ofst = 0; flat_idx = 1 + for bi = 1:length(pbits) + for pidx = 1:length(pbits[bi]) + for nidx = 1:length(nbits[bi]) + vec_trial[flat_idx] = subpsi[p_ofst+pidx,n_ofst+nidx] + flat_idx += 1 + end + end + p_ofst += length(pbits[bi]) + n_ofst += length(nbits[bi]) + # println("block $bi\n",psi_block[bi]) + # println("pbits $(pbits[bi])") + #println("nbits $(nbits[bi])") + end + Etri = dot(vec_trial,Hflat*vec_trial) + num_non0 = sum(abs.(vec_trial) .> 1.e-12) + println("trank ",@sprintf("%3i",trank)," _trial = ", @sprintf("%10.5f", Etri), "\t # nonzero $num_non0 \t rel. error (%) ", @sprintf("%9.3e", 100*abs((Etri-eigenvals[state_idx])/eigenvals[state_idx]))) + + if trank == rank(psi_config) + print_mat("V^T",V') + print_mat("subpsi",subpsi) + for i = 1:size(V)[2] + println(V'[i,:]) + end + end + + end + return nothing + + psi_svd = zeros(Float64,pdim,ndim) + psi_svd .= subC + psi_svd ./= sqrt(sum(psi_svd.^2)) + + psi_flat_new = zeros(Float64,mdim) + p_ofst = n_ofst = 0 + flat_idx = 1 + for bi = 1:length(pbits) + for pidx = 1:length(pbits[bi]) + for nidx = 1:length(nbits[bi]) + psi_flat_new[flat_idx] = psi_config[p_ofst+pidx,n_ofst+nidx] + flat_idx += 1 + end + end + p_ofst += length(pbits[bi]) + n_ofst += length(nbits[bi]) + end + Egs = dot(psi_flat_new,Hflat*psi_flat_new) + println("trank = $trank, Egs = $Egs error ",abs(Egs-eigenvals[1])) + for i = 1:pdim + print_vec("",psi_svd[i,:]) + end + + + + # SVD of Hflat + #M0idxs = get_M0idxs(pbits,nbits,msps_p,msps_n) + #svd_mat(Hflat,M0idxs) + + + # Check the energies by direct diagonalization of Hflat + num_ev = length(eigenvals) + vals = real.(eigsolve(Hflat,num_ev,:SR)[1])[1:num_ev] + @assert norm(vals-eigenvals, Inf) < 1.e-6 "Hflat not giving the same eigenvalues as H" + + vtmp = zeros(Float64,mdim) + operate_J!(psi_gs,vtmp,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd) + Jexpec = dot(psi_gs,vtmp) + totalJ = J_from_JJ1(Jexpec) + println("_0 = ", dot(psi_gs,Hflat * psi_gs), " _0 = $totalJ") + + # Specifying pairwise truncations for VMC + # mask_idxs, Midxs = truncated_Midxs_pnpair(pbits,nbits,msps_p,msps_n) + # println("pn-pair truncated dim. => $(length(Midxs))") + mask_idxs, Midxs = truncated_Midxs_absM(pbits,nbits,msps_p,msps_n) + println("pn-pair + jpartner truncated dim. => $(length(Midxs))") + # mask_idxs, Midxs = truncated_Midxs_MpMn0(pbits,nbits,msps_p,msps_n) + # println("Mp=Mn=0 configs. dim. => $(length(Midxs))") + + # Make trial wavefunction + psi_trial = copy(psi_gs); psi_trial[mask_idxs] .= 0.0 + + subH = @view Hflat[Midxs,Midxs] + svals, svecs = eigsolve(subH,1,:SR) + psi_trial[Midxs] .= svecs[1] + psi2 = dot(psi_trial,psi_trial) + #println("psi_trial $psi_trial psi2 $psi2") + psi_trial ./= (psi2) + + # check total angular momentum J + vtmp .= 0.0 + operate_J!(psi_trial,vtmp,pbits,nbits,tdims,Jidxs,oPP,oNN,oPNu,oPNd) + Jexpec = dot(psi_trial,vtmp) + totalJ = J_from_JJ1(Jexpec) + println("_tri = ", dot(psi_trial,Hflat * psi_trial), " _tri = $totalJ Jexpec $Jexpec \n") + + return nothing +end + +""" +For each proton or neutron configuration have 'jz-mirror' configurations. They should have the same amplitude. +""" +function prep_product_state(pbits,nbits,msps_p,msps_n) + num_pbit = length(msps_p) + num_nbit = length(msps_n) + pbits_flat = vcat(pbits...) + nbits_flat = vcat(nbits...) + + partner_dict_p = Dict{Int64,Int64}() + for (idx,tmp) in enumerate(msps_p) + n,l,j,tz,m = tmp + #println("idx $idx nljtzm $n $l $j $tz $m") + for (idx_,tmp_) in enumerate(msps_p) + n_,l_,j_,tz_,m_ = tmp_ + if n == n_ && l == l_ && j == j_ && tz == tz_ && m == -m_ + #println("partner => idx_ $idx_ nljtzm $n_ $l_ $j_ $tz_ $m_") + partner_dict_p[idx] = idx_ + end + end + end + + dict_idxs = Dict{Int64,Int64}() + idx = 1 + for (conf_idx_1,pbit_1) in enumerate(pbits_flat) + occ_vec_p = get_bitarry_from_int(pbit_1, num_pbit) + hole_idxs = findall(occ_vec_p .==1) + partner_idxs = [partner_dict_p[hole_idx] for hole_idx in hole_idxs] + for (conf_idx_2,pbit_2) in enumerate(pbits_flat) + occ_vec_p_2 = get_bitarry_from_int(pbit_2, num_pbit) + hole_idxs_2 = findall(occ_vec_p_2 .==1) + if Set(partner_idxs) != Set(hole_idxs_2); continue; end + println("conf_idx $conf_idx_1 $pbit_1 partner => $conf_idx_2 $pbit_2") + dict_idxs[conf_idx_1] = conf_idx_2 + end + end + return dict_idxs +end + +function print_mat(text,mat) + println("$text:") + for i = 1:size(mat)[1] + print_vec("",mat[i,:]) + end + return nothing +end + +function Midxs_random(mdim,num_use) + tmp = randperm(mdim) + Midxs = tmp[1:num_use] + mask_idxs = tmp[num_use+1:end] + return mask_idxs,Midxs +end + +""" +Function to return M-scheme indices for truncated configurations +""" +function truncated_Midxs_pnpair(pbits,nbits,msps_p,msps_n) + Midxs = Int64[ ] + mask_idxs = Int64[ ] + idx = 0 + num_pbit = length(msps_p) + num_nbit = length(msps_n) + for block_i = 1:length(pbits) + l_Np = length(pbits[block_i]) + l_Nn = length(nbits[block_i]) + for pidx = 1:l_Np + pbit = pbits[block_i][pidx] + occ_vec_p = get_bitarry_from_int(pbit, num_pbit) + for nidx = 1:l_Nn + idx += 1 + nbit = nbits[block_i][nidx] + occ_vec_n = get_bitarry_from_int(nbit, num_nbit) + valid = true + for (idx_nbit,occ_n) in enumerate(occ_vec_n) + n_n,l_n,j_n,tz_n,m_n = msps_n[idx_nbit] + if occ_n == 1 + for (idx_pbit,occ_p) in enumerate(occ_vec_p) + n_p,l_p,j_p,tz_p,m_p = msps_p[idx_pbit] + if n_p != n_n || l_p != l_n || j_p != j_n || tz_p == tz_n || m_p != -m_n + continue + end + valid *= ifelse(occ_p==occ_n,true,false) + end + end + end + if valid + push!(Midxs,idx) + else + push!(mask_idxs,idx) + end + end + end + end + return mask_idxs,Midxs +end + +function truncated_Midxs_absM(pbits,nbits,msps_p,msps_n;jpartner=false) + Midxs = Int64[ ] + mask_idxs = Int64[ ] + idx = 0 + num_pbit = length(msps_p) + num_nbit = length(msps_n) + for block_i = 1:length(pbits) + l_Np = length(pbits[block_i]) + l_Nn = length(nbits[block_i]) + for pidx = 1:l_Np + pbit = pbits[block_i][pidx] + occ_vec_p = get_bitarry_from_int(pbit, num_pbit) + for nidx = 1:l_Nn + idx += 1 + nbit = nbits[block_i][nidx] + occ_vec_n = get_bitarry_from_int(nbit, num_nbit) + absMn = absMp = 0 + for (idx_nbit,occ_n) in enumerate(occ_vec_n) + n_n,l_n,j_n,tz_n,m_n = msps_n[idx_nbit] + if occ_n == 1; absMn += abs(m_n);end + end + for (idx_pbit,occ_p) in enumerate(occ_vec_p) + n_p,l_p,j_p,tz_p,m_p = msps_p[idx_pbit] + if occ_p == 1; absMp += abs(m_p);end + end + if absMn==absMp + push!(Midxs,idx) + else + push!(mask_idxs,idx) + end + end + end + end + return mask_idxs,Midxs +end + +function truncated_Midxs_MpMn0(pbits,nbits,msps_p,msps_n) + Midxs = Int64[ ] + mask_idxs = Int64[ ] + idx = 0 + num_pbit = length(msps_p) + num_nbit = length(msps_n) + for block_i = 1:length(pbits) + l_Np = length(pbits[block_i]) + l_Nn = length(nbits[block_i]) + for pidx = 1:l_Np + pbit = pbits[block_i][pidx] + occ_vec_p = get_bitarry_from_int(pbit, num_pbit) + for nidx = 1:l_Nn + idx += 1 + nbit = nbits[block_i][nidx] + occ_vec_n = get_bitarry_from_int(nbit, num_nbit) + Mn = Mp = 0 + for (idx_nbit,occ_n) in enumerate(occ_vec_n) + n_n,l_n,j_n,tz_n,m_n = msps_n[idx_nbit] + if occ_n == 1; Mn += m_n;end + end + for (idx_pbit,occ_p) in enumerate(occ_vec_p) + n_p,l_p,j_p,tz_p,m_p = msps_p[idx_pbit] + if occ_p == 1; Mp += m_p;end + end + if Mp == Mn == 0 + push!(Midxs,idx) + else + push!(mask_idxs,idx) + end + end + end + end + return mask_idxs,Midxs +end + +function calc_Hflat(tdims,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Mps,delMs,Vpn) + mdim = tdims[end] + Hflat = zeros(Float64,mdim,mdim) + for bi in block_tasks + if bi==0; continue;end #empty job + ret = [0,0,0]; ret2 = [0,0,0] + idim = tdims[bi] + l_Np = length(pbits[bi]) + l_Nn = length(nbits[bi]) + offset = idim -l_Nn + + # 1. one-body term + for pidx = 1:l_Np + tMi = offset + pidx*l_Nn + for nidx =1:l_Nn + Mi = tMi + nidx + Hflat[Mi,Mi] += (dot(SPEs[1],jocc_p[bi][pidx])+dot(SPEs[2],jocc_n[bi][nidx])) + end + end + + # 2. two-body term (pp/nn) + for (pidx,tinfo) in enumerate(pp_2bjump[bi]) + tMi = offset + pidx*l_Nn + for (jj,tmp) in enumerate(tinfo) + tMf = offset + l_Nn*tmp.f + fac = tmp.coef + for nidx = 1:l_Nn + Mi = tMi + nidx; Mf = tMf + nidx + @assert Mi <= Mf "Mi > Mf happened in pp2b" + Hflat[Mi,Mf] += fac + Hflat[Mf,Mi] += fac + end + end + end + for (Nni,tinfo) in enumerate(nn_2bjump[bi]) + tMi = offset + Nni + for (jj,tmp) in enumerate(tinfo) + tMf = offset + tmp.f + fac = tmp.coef + for pidx = 1:l_Np + Mi = tMi + pidx*l_Nn; Mf = tMf + pidx*l_Nn + @assert Mi <= Mf "Mi > Mf happened in nn2b" + Hflat[Mi,Mf] += fac + Hflat[Mf,Mi] += fac + end + end + end + + # 3. two-body term (pn) + for (bfidx,bf) in enumerate(bfs[bi]) + bisearch!(delMs,Mps[bf]-Mps[bi],ret) #!! bf = bfs[bi][j] + Vs = Vpn[ret[1]] + fdim = tdims[bf] + l_Nn_f = length(nbits[bf]) + p_NiNf = p_NiNfs[bi][bfidx] + n_NiNf = n_NiNfs[bi][bfidx] + off_f = fdim-l_Nn_f + for (nth,V) in enumerate(Vs) + Npifs = p_NiNf[nth]; Nnifs = n_NiNf[nth] + for Npif in Npifs + tMi = offset+ Npif.i * l_Nn + tMf = off_f + Npif.f * l_Nn_f + phase_p = Npif.phase + for Nnif in Nnifs + Mi = tMi + Nnif.i; Mf = tMf + Nnif.f + phase_n = Nnif.phase + Hflat[Mi,Mf] += ifelse(phase_p!=phase_n,-V,V) + end + end + end + end + + for j = 1:length(bis[bi])-1 #### tbf = bi !!! + tbi = bis[bi][j] + bisearch!(delMs,Mps[bi]-Mps[tbi],ret) + bisearch_ord!(bfs[tbi],bi,ret2) + fdim=tdims[tbi] + l_Nn_i=length(nbits[tbi]) + p_NiNf = p_NiNfs[tbi][ret2[1]] + n_NiNf = n_NiNfs[tbi][ret2[1]] + off_f = fdim - l_Nn_i + for (nth,V) in enumerate(Vpn[ret[1]]) + Npifs = p_NiNf[nth] + Nnifs = n_NiNf[nth] + for Npif in Npifs + tMi = off_f + Npif.i *l_Nn_i #idim <-> fdim + tMf = offset + Npif.f*l_Nn + phase_p = Npif.phase + for Nnif in Nnifs + Mi = tMi + Nnif.i; Mf = tMf + Nnif.f + phase_n = Nnif.phase + @assert Mi <= Mf "Mi > Mf happened in pn2b-2" + Hflat[Mf,Mi] += ifelse(phase_p!=phase_n,-V,V) + end + end + end + end + end + tnorm = norm(Hflat-Hflat',Inf) + @assert tnorm < 1e-10 "Hflat must be symmetric!! norm(,Inf) = $tnorm" + return Hflat +end + +function svd_block_wf(wf) + for block = 1:length(wf) + block_wf = wf[block] + println("block $block") + for i = 1:size(block_wf)[1] + print_vec("",block_wf[i,:]) + end + U,S,V = svd(block_wf) + println("U:") + for i = 1:size(U)[1] + print_vec("",U[i,:]) + end + println("S:") + print_vec("",S) + println("V:") + for i = 1:size(V)[1] + print_vec("",V[i,:]) + end + println("|psi'>=V^T|psi>") + nwf = V'*block_wf + for i = 1:size(nwf)[1] + print_vec("",nwf[i,:]) + end + println("norm(SVD-H,2)",norm(U*Diagonal(S)*V'-block_wf,2)) + end + return nothing +end + +function get_M0idxs(pbits,nbits,msps_p,msps_n) + M0idxs = [Int64[ ],Int64[ ]] + nblock = length(pbits) + idx = 0 + for bi = 1:nblock + t_pbits = pbits[bi] + t_nbits = nbits[bi] + for pidx = 1:length(t_pbits) + pbit = t_pbits[pidx] + Mp = 0 + for (idx_pbit,bit_p) in enumerate(pbit) + n_p, l_p, j_p, tz_p, m_p = msps_p[idx_pbit] + if bit_p == 1 + Mp += m_p + end + end + for nidx = 1:length(t_nbits) + nbit = t_nbits[nidx] + Mn = 0 + for (idx_nbit,bit_n) in enumerate(nbit) + n_n, l_n, j_n, tz_n, m_n = msps_n[idx_nbit] + idx += 1 + if bit_n == 1 + Mn += m_n + end + end + if Mp + Mn == 0 + push!(M0idxs[1],pidx) + push!(M0idxs[2],nidx) + end + end + end + end + println("idx check $idx") + return M0idxs +end + +function svd_mat(Hflat,M0idxs) + U,S,V = svd(Hflat) + print_vec("S:",S) + + # for trank = 1:length(S) + # subH = U[:,1:trank]*Diagonal(S[1:trank])*V[:,1:trank]' + # vals,vecs = eigsolve(subH,1,:SR) + # Egs = real.(vals)[1] + # diffnorm = norm(Hflat-subH,2) + # diffnorm_M0 = norm(Hflat[M0idxs[1],M0idxs[2]]-subH[M0idxs[1],M0idxs[2]],2) + # println("trank = $trank, Egs = $Egs diffnorm $diffnorm diffnorm(M0) $diffnorm_M0 ") + # end + return nothing +end + +function make_block_wf!(psi_flat,psi_block,pbits,nbits) + flat_idx = 1 + for block = 1:length(pbits) + pbits_in_b = pbits[block] + nbits_in_b = nbits[block] + target = psi_block[block] + ln_nbits = length(nbits_in_b) + for pidx = 1:length(pbits_in_b) + for nidx = 1:length(nbits_in_b) + target[pidx,nidx] = psi_flat[flat_idx] + flat_idx += 1 + end + end + end + + mdim = length(psi_flat) + Psi_block = zeros(Float64,mdim,mdim) + p_ofst = n_ofst = 0 + flat_idx = 1 + for block = 1:length(pbits) + pbits_in_b = pbits[block] + nbits_in_b = nbits[block] + #println("block $block pbits $(length(pbits_in_b)) nbits $(length(nbits_in_b))") + for pidx = 1:length(pbits_in_b) + for nidx = 1:length(nbits_in_b) + #println("p_ofst $p_ofst + pidx $pidx, n_ofst $n_ofst + nidx $nidx") + Psi_block[p_ofst+pidx,n_ofst+nidx] = psi_flat[flat_idx] + flat_idx += 1 + end + end + p_ofst += length(pbits_in_b) + n_ofst += length(nbits_in_b) + end + + # U,S,V = svd(Psi_block) + # Snon0 = Float64[ ] + # tol = 1.e-8 + # for tmp in S + # if tmp > tol + # push!(Snon0,tmp) + # end + # end + # print_vec("singular values (#=$(length(Snon0))):",Snon0;ine=true) + # println("size $(size(Psi_block))") + # for trank = 1:length(Snon0) + # subH = U[:,1:trank]*Diagonal(S[1:trank])*V[:,1:trank]' + # Egs = dot(psi_flat,subH*psi_flat) + # println("trank = $trank, Egs = $Egs") + # end + + return nothing +end From 805fbd143697bd8b772196541119c3ea9feb8731 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 22 Aug 2023 11:04:11 +0900 Subject: [PATCH 258/269] bug brought during development removed --- src/ShellModel/lanczos_methods.jl | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/ShellModel/lanczos_methods.jl b/src/ShellModel/lanczos_methods.jl index 34a192a2..b770b692 100644 --- a/src/ShellModel/lanczos_methods.jl +++ b/src/ShellModel/lanczos_methods.jl @@ -26,7 +26,7 @@ function TRL(vks,uks,Tmat,k, for it = k:lm-1 vk =vks[it]; vkp1 =vks[it+1] @timeit to "operate H" begin - operate_H!(vks[it],vks[it+1],vks[it+2], + operate_H!(vks[it],vks[it+1], pbits,nbits, jocc_p,jocc_n,SPEs, pp_2bjump,nn_2bjump, @@ -107,7 +107,7 @@ function get_mscheme_idx()::Int64 end -function operate_H!(wf,twf,vkp2,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,tdims,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to=nothing) +function operate_H!(wf,twf,pbits,nbits,jocc_p,jocc_n,SPEs,pp_2bjump,nn_2bjump,tdims,bis,bfs,block_tasks,p_NiNfs,n_NiNfs,Vpn,Mps,delMs,to=nothing) @inbounds @threads for bi in block_tasks if bi==0; continue;end #empty job ret = [0,0,0]; ret2 = [0,0,0] From 312b81d55eff9d9952b2085b7b0227035ab846a1 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Tue, 22 Aug 2023 17:25:46 +0900 Subject: [PATCH 259/269] update CI*yml --- .github/workflows/CI.yml | 10 +++++----- .github/workflows/CI_pullrequest.yml | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 1713b888..084bb6ab 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -18,9 +18,9 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: ubuntu-latest, payload: serial} - - {version: '1.8', os: macOS-latest, payload: serial} - - {version: '1.8', os: windows-latest, payload: serial} + - {version: '1.9', os: ubuntu-latest, payload: serial} + - {version: '1.9', os: macOS-latest, payload: serial} + - {version: '1.9', os: windows-latest, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 @@ -32,7 +32,7 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 env: - JULIA_NUM_THREADS: 4 + JULIA_NUM_THREADS: 2 if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: @@ -41,7 +41,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-latest', payload: mpi} + - {version: '1.9', os: 'ubuntu-latest', payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index d7e66500..0a6e153c 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -19,9 +19,9 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: ubuntu-latest, payload: serial} - - {version: '1.8', os: macOS-latest, payload: serial} - - {version: '1.8', os: windows-latest, payload: serial} + - {version: '1.9', os: ubuntu-latest, payload: serial} + - {version: '1.9', os: macOS-latest, payload: serial} + - {version: '1.9', os: windows-latest, payload: serial} - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 @@ -33,7 +33,7 @@ jobs: - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-runtest@v1 env: - JULIA_NUM_THREADS: 4 + JULIA_NUM_THREADS: 2 if: ${{ matrix.payload == 'serial' }} continue-on-error: ${{ matrix.version == 'nightly' }} build: @@ -42,7 +42,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: ubuntu-latest, payload: mpi} + - {version: '1.9', os: ubuntu-latest, payload: mpi} mpi: [ 'openmpi' ] name: mpi test steps: From 93a73e67ec1dfa8cbe5cfc17d018cc131ea35017 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 23 Aug 2023 09:16:14 +0900 Subject: [PATCH 260/269] compat updated --- Project.toml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/Project.toml b/Project.toml index 010d27ac..cab4b49c 100644 --- a/Project.toml +++ b/Project.toml @@ -29,8 +29,10 @@ Combinatorics = "1" FLoops = "0.2" Glob = "1" HDF5 = "0.16" +KrylovKit = "0.6" LaTeXStrings = "1" LatinHypercubeSampling = "1.8" +MKL = "0.6" MPI = "0.19, 0.20" SpecialFunctions = "1.8, 2" StatsBase = "0.33, 0.34" From 45698994e7725cf3340355c3028e3880dff337bb Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 23 Aug 2023 00:21:56 +0000 Subject: [PATCH 261/269] Update log_sample_script.txt --- example/log_sample_script.txt | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 6fc258a0..9796cefd 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,6 +1,8 @@ size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB +BLAS.get_config() LBTConfig([ILP64] libmkl_rt.so, [LP64] libmkl_rt.so) +BLAS.get_num_threads() 1 nthreads 4 size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB @@ -10,9 +12,10 @@ EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. +def-by-run d6j_lj done! 4191 step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0 - 1 0.500 -150.64837609 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.033824e-16 1.410292e+00 0 0 + 1 0.500 -150.64837609 5.169121e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0 2 1.000 -154.78704838 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 18 1 3 1.500 -156.02709507 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 25 2 4 2.000 -156.46234611 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 34 2 @@ -288,5 +291,5 @@ Operator:Rp2 HF point proton radius 2.049501 charge radius 2.211009 => HF+PT 2.229791 IMSRG point proton radius 2.099186 charge radius 2.257141 Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] -En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 -Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 +En. -109.0654 -107.7170 -106.0557 -104.8003 -104.7485 -103.2378 -101.1769 -100.7040 -100.1376 -100.1193 +Ex. 0.0000 1.3484 3.0097 4.2651 4.3170 5.8276 7.8886 8.3615 8.9278 8.9461 From 61fd9a0737092d2e718852c825730898927d4a8f Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 13:14:32 +0900 Subject: [PATCH 262/269] Update CI.yml --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 084bb6ab..728320f2 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,7 @@ jobs: - {version: '1.9', os: ubuntu-latest, payload: serial} - {version: '1.9', os: macOS-latest, payload: serial} - {version: '1.9', os: windows-latest, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} + #- {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 5c6efbad3b4abadaea9b73b64e03297a204e1f14 Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 13:17:02 +0900 Subject: [PATCH 263/269] Update CI_pullrequest.yml --- .github/workflows/CI_pullrequest.yml | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml index 0a6e153c..34d7c897 100644 --- a/.github/workflows/CI_pullrequest.yml +++ b/.github/workflows/CI_pullrequest.yml @@ -22,7 +22,6 @@ jobs: - {version: '1.9', os: ubuntu-latest, payload: serial} - {version: '1.9', os: macOS-latest, payload: serial} - {version: '1.9', os: windows-latest, payload: serial} - - {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 @@ -100,7 +99,7 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1.8' + version: '1.9' - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-docdeploy@v1 env: From 47e68aeca79694c129a87fe1a787ee99407cff16 Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 13:17:38 +0900 Subject: [PATCH 264/269] Update CI.yml --- .github/workflows/CI.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 728320f2..40ff5d44 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -21,7 +21,6 @@ jobs: - {version: '1.9', os: ubuntu-latest, payload: serial} - {version: '1.9', os: macOS-latest, payload: serial} - {version: '1.9', os: windows-latest, payload: serial} - #- {version: nightly, os: ubuntu-latest, payload: serial} steps: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 From 5f793ff78287ce74da808779df640c97ed6e413b Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 15:27:54 +0900 Subject: [PATCH 265/269] Add files via upload --- docs/Manifest.toml | 1655 +++++++------------------------------------- 1 file changed, 249 insertions(+), 1406 deletions(-) diff --git a/docs/Manifest.toml b/docs/Manifest.toml index f6d0ac61..496ad3b9 100644 --- a/docs/Manifest.toml +++ b/docs/Manifest.toml @@ -9,16 +9,6 @@ git-tree-sha1 = "574baf8110975760d391c710b6341da1afa48d8c" uuid = "a4c015fc-c6ff-483c-b24f-f7ea428134e9" version = "0.0.1" -[[deps.AbstractFFTs]] -deps = ["LinearAlgebra"] -git-tree-sha1 = "16b6dbc4cf7caee4e1e75c49485ec67b667098a0" -uuid = "621f4979-c628-5d54-868e-fcf4e3e8185c" -version = "1.3.1" -weakdeps = ["ChainRulesCore"] - - [deps.AbstractFFTs.extensions] - AbstractFFTsChainRulesCoreExt = "ChainRulesCore" - [[deps.AbstractTrees]] git-tree-sha1 = "faa260e4cb5aba097a73fab382dd4b5819d8ec8c" uuid = "1520ce14-60c1-5f80-bbc7-55ef81b5835c" @@ -26,14 +16,16 @@ version = "0.4.4" [[deps.Adapt]] deps = ["LinearAlgebra", "Requires"] -git-tree-sha1 = "cc37d689f599e8df4f464b2fa3870ff7db7492ef" +git-tree-sha1 = "02f731463748db57cc2ebfbd9fbc9ce8280d3433" uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e" -version = "3.6.1" -weakdeps = ["StaticArrays"] +version = "3.7.1" [deps.Adapt.extensions] AdaptStaticArraysExt = "StaticArrays" + [deps.Adapt.weakdeps] + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + [[deps.ArgCheck]] git-tree-sha1 = "a3a402a35a2f7e0b87828ccabbd5ebfbebe356b4" uuid = "dce04be8-c92d-5529-be00-80e4d2c0e197" @@ -43,54 +35,6 @@ version = "2.3.0" uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" version = "1.1.1" -[[deps.ArnoldiMethod]] -deps = ["LinearAlgebra", "Random", "StaticArrays"] -git-tree-sha1 = "62e51b39331de8911e4a7ff6f5aaf38a5f4cc0ae" -uuid = "ec485272-7323-5ecc-a04f-4719b315124d" -version = "0.2.0" - -[[deps.ArrayInterface]] -deps = ["ArrayInterfaceCore", "Compat", "IfElse", "LinearAlgebra", "SnoopPrecompile", "Static"] -git-tree-sha1 = "dedc16cbdd1d32bead4617d27572f582216ccf23" -uuid = "4fba245c-0d91-5ea0-9b3e-6abc04ee57a9" -version = "6.0.25" - -[[deps.ArrayInterfaceCore]] -deps = ["LinearAlgebra", "SnoopPrecompile", "SparseArrays", "SuiteSparse"] -git-tree-sha1 = "e5f08b5689b1aad068e01751889f2f615c7db36d" -uuid = "30b0a656-2188-435a-8636-2ec0e6a096e2" -version = "0.1.29" - -[[deps.ArrayInterfaceGPUArrays]] -deps = ["Adapt", "ArrayInterfaceCore", "GPUArraysCore", "LinearAlgebra"] -git-tree-sha1 = "fc114f550b93d4c79632c2ada2924635aabfa5ed" -uuid = "6ba088a2-8465-4c0a-af30-387133b534db" -version = "0.2.2" - -[[deps.ArrayInterfaceOffsetArrays]] -deps = ["ArrayInterface", "OffsetArrays", "Static"] -git-tree-sha1 = "3d1a9a01976971063b3930d1aed1d9c4af0817f8" -uuid = "015c0d05-e682-4f19-8f0a-679ce4c54826" -version = "0.1.7" - -[[deps.ArrayInterfaceStaticArrays]] -deps = ["Adapt", "ArrayInterface", "ArrayInterfaceCore", "ArrayInterfaceStaticArraysCore", "LinearAlgebra", "Static", "StaticArrays"] -git-tree-sha1 = "f12dc65aef03d0a49650b20b2fdaf184928fd886" -uuid = "b0d46f97-bff5-4637-a19a-dd75974142cd" -version = "0.1.5" - -[[deps.ArrayInterfaceStaticArraysCore]] -deps = ["ArrayInterfaceCore", "LinearAlgebra", "StaticArraysCore"] -git-tree-sha1 = "01a9f8e6cfc2bfdd01d333f70b8014a04893103c" -uuid = "dd5226c6-a4d4-4bc7-8575-46859f9c95b9" -version = "0.1.4" - -[[deps.ArrayLayouts]] -deps = ["FillArrays", "LinearAlgebra", "SparseArrays"] -git-tree-sha1 = "4aff5fa660eb95c2e0deb6bcdabe4d9a96bc4667" -uuid = "4c555306-a7a7-4459-81d9-ec55ddd5c99a" -version = "0.8.18" - [[deps.Artifacts]] uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" @@ -99,34 +43,25 @@ git-tree-sha1 = "3204d769e06c5678b23cf928d850f2f4ad5ec8a5" uuid = "2119f1ac-fb78-50f5-8cc0-dda848ebdb19" version = "1.0.1" -[[deps.Atomix]] -deps = ["UnsafeAtomics"] -git-tree-sha1 = "c06a868224ecba914baa6942988e2f2aade419be" -uuid = "a9b6321e-bd34-4604-b9c9-b65b8de01458" -version = "0.1.0" - -[[deps.BFloat16s]] -deps = ["LinearAlgebra", "Printf", "Random", "Test"] -git-tree-sha1 = "dbf84058d0a8cbbadee18d25cf606934b22d7c66" -uuid = "ab4f0b2a-ad5b-11e8-123f-65d77653426b" -version = "0.4.2" - -[[deps.BSON]] -git-tree-sha1 = "2208958832d6e1b59e49f53697483a84ca8d664e" -uuid = "fbb218c0-5317-5bc6-957e-2ee96dd4b1f0" -version = "0.3.7" - -[[deps.BandedMatrices]] -deps = ["ArrayLayouts", "FillArrays", "LinearAlgebra", "SnoopPrecompile", "SparseArrays"] -git-tree-sha1 = "6ef8fc1d77b60f41041d59ce61ef9eb41ed97a83" -uuid = "aae01518-5342-5314-be14-df237901396f" -version = "0.17.18" - [[deps.BangBang]] -deps = ["Compat", "ConstructionBase", "Future", "InitialValues", "LinearAlgebra", "Requires", "Setfield", "Tables", "ZygoteRules"] -git-tree-sha1 = "7fe6d92c4f281cf4ca6f2fba0ce7b299742da7ca" +deps = ["Compat", "ConstructionBase", "InitialValues", "LinearAlgebra", "Requires", "Setfield", "Tables"] +git-tree-sha1 = "e28912ce94077686443433c2800104b061a827ed" uuid = "198e06fe-97b7-11e9-32a5-e1d131e6ad66" -version = "0.3.37" +version = "0.3.39" + + [deps.BangBang.extensions] + BangBangChainRulesCoreExt = "ChainRulesCore" + BangBangDataFramesExt = "DataFrames" + BangBangStaticArraysExt = "StaticArrays" + BangBangStructArraysExt = "StructArrays" + BangBangTypedTablesExt = "TypedTables" + + [deps.BangBang.weakdeps] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" + StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" + StructArrays = "09ab397b-f2b6-538f-b94a-2f83cf4a842a" + TypedTables = "9d95f2ec-7b3d-5a63-8d20-e2491e220bb9" [[deps.Base64]] uuid = "2a0f44e3-6c83-55bd-87e4-b1978d98bd5f" @@ -136,151 +71,30 @@ git-tree-sha1 = "aebf55e6d7795e02ca500a689d326ac979aaf89e" uuid = "9718e550-a3fa-408a-8086-8db961cd8217" version = "0.1.1" -[[deps.BenchmarkTools]] -deps = ["JSON", "Logging", "Printf", "Profile", "Statistics", "UUIDs"] -git-tree-sha1 = "d9a9701b899b30332bbcb3e1679c41cce81fb0e8" -uuid = "6e4b80f9-dd63-53aa-95a3-0cdb28fa8baf" -version = "1.3.2" - -[[deps.BitFlags]] -git-tree-sha1 = "43b1a4a8f797c1cddadf60499a8a077d4af2cd2d" -uuid = "d1d4a3ce-64b1-5f1a-9ba4-7e7e69966f35" -version = "0.1.7" - -[[deps.BitTwiddlingConvenienceFunctions]] -deps = ["Static"] -git-tree-sha1 = "0c5f81f47bbbcf4aea7b2959135713459170798b" -uuid = "62783981-4cbd-42fc-bca8-16325de8dc4b" -version = "0.1.5" - -[[deps.Blosc]] -deps = ["Blosc_jll"] -git-tree-sha1 = "310b77648d38c223d947ff3f50f511d08690b8d5" -uuid = "a74b3585-a348-5f62-a45c-50e91977d574" -version = "0.7.3" - -[[deps.Blosc_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Lz4_jll", "Pkg", "Zlib_jll", "Zstd_jll"] -git-tree-sha1 = "e94024822c0a5b14989abbdba57820ad5b177b95" -uuid = "0b7ba130-8d10-5ba8-a3d6-c5182647fed9" -version = "1.21.2+0" - -[[deps.BoundaryValueDiffEq]] -deps = ["BandedMatrices", "DiffEqBase", "FiniteDiff", "ForwardDiff", "LinearAlgebra", "NLsolve", "Reexport", "SciMLBase", "SparseArrays"] -git-tree-sha1 = "ed8e837bfb3d1e3157022c9636ec1c722b637318" -uuid = "764a87c0-6b3e-53db-9096-fe964310641d" -version = "2.11.0" - -[[deps.Bzip2_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "19a35467a82e236ff51bc17a3a44b69ef35185a2" -uuid = "6e34b625-4abd-537c-b88f-471c36dfa7a0" -version = "1.0.8+0" - -[[deps.CEnum]] -git-tree-sha1 = "eb4cb44a499229b3b8426dcfb5dd85333951ff90" -uuid = "fa961155-64e5-5f13-b03f-caf6b980ea82" -version = "0.4.2" - -[[deps.CPUSummary]] -deps = ["CpuId", "IfElse", "Static"] -git-tree-sha1 = "a7157ab6bcda173f533db4c93fc8a27a48843757" -uuid = "2a0fbf3d-bb9c-48f3-b0a9-814d99fd7ab9" -version = "0.1.30" - -[[deps.CUDA]] -deps = ["AbstractFFTs", "Adapt", "BFloat16s", "CEnum", "CUDA_Driver_jll", "CUDA_Runtime_Discovery", "CUDA_Runtime_jll", "CompilerSupportLibraries_jll", "ExprTools", "GPUArrays", "GPUCompiler", "KernelAbstractions", "LLVM", "LazyArtifacts", "Libdl", "LinearAlgebra", "Logging", "Preferences", "Printf", "Random", "Random123", "RandomNumbers", "Reexport", "Requires", "SparseArrays", "SpecialFunctions", "UnsafeAtomicsLLVM"] -git-tree-sha1 = "6591ddc73adb429b9d97145c8197a0ac81664ab4" -uuid = "052768ef-5323-5732-b1bb-66c8b64840ba" -version = "4.1.3" - -[[deps.CUDA_Driver_jll]] -deps = ["Artifacts", "JLLWrappers", "LazyArtifacts", "Libdl", "Pkg"] -git-tree-sha1 = "498f45593f6ddc0adff64a9310bb6710e851781b" -uuid = "4ee394cb-3365-5eb0-8335-949819d2adfc" -version = "0.5.0+1" - -[[deps.CUDA_Runtime_Discovery]] -deps = ["Libdl"] -git-tree-sha1 = 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-git-tree-sha1 = "80ca332f6dcb2508adba68f22f551adb2d00a624" +deps = ["Compat", "LinearAlgebra"] +git-tree-sha1 = "e0af648f0692ec1691b5d094b8724ba1346281cf" uuid = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" -version = "1.15.3" - -[[deps.ChangesOfVariables]] -deps = ["ChainRulesCore", "LinearAlgebra", "Test"] -git-tree-sha1 = "38f7a08f19d8810338d4f5085211c7dfa5d5bdd8" -uuid = "9e997f8a-9a97-42d5-a9f1-ce6bfc15e2c0" -version = "0.1.4" +version = "1.18.0" +weakdeps = ["SparseArrays"] -[[deps.CloseOpenIntervals]] -deps = ["ArrayInterface", "Static"] -git-tree-sha1 = "d61300b9895f129f4bd684b2aff97cf319b6c493" -uuid = "fb6a15b2-703c-40df-9091-08a04967cfa9" -version = "0.1.11" - -[[deps.CodecZlib]] -deps = ["TranscodingStreams", "Zlib_jll"] -git-tree-sha1 = "9c209fb7536406834aa938fb149964b985de6c83" -uuid = "944b1d66-785c-5afd-91f1-9de20f533193" -version = "0.7.1" - -[[deps.ColorTypes]] -deps = ["FixedPointNumbers", "Random"] -git-tree-sha1 = "eb7f0f8307f71fac7c606984ea5fb2817275d6e4" -uuid = 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[[deps.LazyArtifacts]] deps = ["Artifacts", "Pkg"] uuid = "4af54fe1-eca0-43a8-85a7-787d91b784e3" -[[deps.LeftChildRightSiblingTrees]] -deps = ["AbstractTrees"] -git-tree-sha1 = "fb6803dafae4a5d62ea5cab204b1e657d9737e7f" -uuid = "1d6d02ad-be62-4b6b-8a6d-2f90e265016e" -version = "0.2.0" - -[[deps.LevyArea]] -deps = ["LinearAlgebra", "Random", "SpecialFunctions"] -git-tree-sha1 = "56513a09b8e0ae6485f34401ea9e2f31357958ec" -uuid = "2d8b4e74-eb68-11e8-0fb9-d5eb67b50637" -version = "1.0.0" - [[deps.LibCURL]] deps = ["LibCURL_jll", "MozillaCACerts_jll"] uuid = "b27032c2-a3e7-50c8-80cd-2d36dbcbfd21" @@ -913,107 +349,40 @@ version = "1.10.2+0" [[deps.Libdl]] uuid = "8f399da3-3557-5675-b5ff-fb832c97cbdb" -[[deps.Libffi_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "0b4a5d71f3e5200a7dff793393e09dfc2d874290" -uuid = "e9f186c6-92d2-5b65-8a66-fee21dc1b490" -version = "3.2.2+1" - -[[deps.Libgcrypt_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Libgpg_error_jll", 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"2.35.0+0" - -[[deps.Libtiff_jll]] -deps = ["Artifacts", "JLLWrappers", "JpegTurbo_jll", "LERC_jll", "Libdl", "Pkg", "Zlib_jll", "Zstd_jll"] -git-tree-sha1 = "3eb79b0ca5764d4799c06699573fd8f533259713" -uuid = "89763e89-9b03-5906-acba-b20f662cd828" -version = "4.4.0+0" - -[[deps.Libuuid_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "7f3efec06033682db852f8b3bc3c1d2b0a0ab066" -uuid = "38a345b3-de98-5d2b-a5d3-14cd9215e700" -version = "2.36.0+0" - -[[deps.LineSearches]] -deps = ["LinearAlgebra", "NLSolversBase", "NaNMath", "Parameters", "Printf"] -git-tree-sha1 = "7bbea35cec17305fc70a0e5b4641477dc0789d9d" -uuid = "d3d80556-e9d4-5f37-9878-2ab0fcc64255" -version = "7.2.0" - [[deps.LinearAlgebra]] deps = ["Libdl", "OpenBLAS_jll", "libblastrampoline_jll"] uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" -[[deps.LinearSolve]] -deps = ["ArrayInterfaceCore", "DocStringExtensions", "FastLapackInterface", "GPUArraysCore", "IterativeSolvers", "KLU", "Krylov", "KrylovKit", 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LogExpFunctionsChainRulesCoreExt = "ChainRulesCore" + LogExpFunctionsChangesOfVariablesExt = "ChangesOfVariables" + LogExpFunctionsInverseFunctionsExt = "InverseFunctions" -[[deps.LoggingExtras]] -deps = ["Dates", "Logging"] -git-tree-sha1 = "cedb76b37bc5a6c702ade66be44f831fa23c681e" -uuid = "e6f89c97-d47a-5376-807f-9c37f3926c36" -version = "1.0.0" + [deps.LogExpFunctions.weakdeps] + ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4" + ChangesOfVariables = "9e997f8a-9a97-42d5-a9f1-ce6bfc15e2c0" + InverseFunctions = "3587e190-3f89-42d0-90ee-14403ec27112" -[[deps.LoopVectorization]] -deps = ["ArrayInterface", "ArrayInterfaceCore", "ArrayInterfaceOffsetArrays", "ArrayInterfaceStaticArrays", "CPUSummary", "CloseOpenIntervals", "DocStringExtensions", "HostCPUFeatures", "IfElse", "LayoutPointers", "LinearAlgebra", "OffsetArrays", "PolyesterWeave", "SIMDTypes", "SLEEFPirates", "SnoopPrecompile", "Static", "ThreadingUtilities", "UnPack", "VectorizationBase"] -git-tree-sha1 = 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"2023.2.0+0" [[deps.MLStyle]] git-tree-sha1 = "bc38dff0548128765760c79eb7388a4b37fae2c8" @@ -1021,43 +390,52 @@ uuid = "d8e11817-5142-5d16-987a-aa16d5891078" version = "0.4.17" [[deps.MPI]] -deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "Pkg", "Random", "Requires", "Serialization", "Sockets"] -git-tree-sha1 = "d56a80d8cf8b9dc3050116346b3d83432b1912c0" +deps = ["Distributed", "DocStringExtensions", "Libdl", "MPICH_jll", "MPIPreferences", "MPItrampoline_jll", "MicrosoftMPI_jll", "OpenMPI_jll", "PkgVersion", "PrecompileTools", "Requires", "Serialization", "Sockets"] +git-tree-sha1 = "b4d8707e42b693720b54f0b3434abee6dd4d947a" uuid = "da04e1cc-30fd-572f-bb4f-1f8673147195" -version = "0.19.2" +version = "0.20.16" + + [deps.MPI.extensions] + AMDGPUExt = "AMDGPU" + CUDAExt = "CUDA" + + [deps.MPI.weakdeps] + AMDGPU = "21141c5a-9bdb-4563-92ae-f87d6854732e" + CUDA = "052768ef-5323-5732-b1bb-66c8b64840ba" [[deps.MPICH_jll]] -deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] -git-tree-sha1 = "089ec72dbf7d7a853626f438d140d0a642ddbda4" +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "TOML"] +git-tree-sha1 = "8a5b4d2220377d1ece13f49438d71ad20cf1ba83" uuid = "7cb0a576-ebde-5e09-9194-50597f1243b4" -version = "4.0.2+4" +version = "4.1.2+0" [[deps.MPIPreferences]] deps = ["Libdl", "Preferences"] -git-tree-sha1 = "49f10d34284610c125421c7a4e6f913e4bc00897" +git-tree-sha1 = "781916a2ebf2841467cda03b6f1af43e23839d85" uuid = "3da0fdf6-3ccc-4f1b-acd9-58baa6c99267" -version = "0.1.3" +version = "0.1.9" + +[[deps.MPItrampoline_jll]] +deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "TOML"] +git-tree-sha1 = "6979eccb6a9edbbb62681e158443e79ecc0d056a" +uuid = "f1f71cc9-e9ae-5b93-9b94-4fe0e1ad3748" +version = "5.3.1+0" [[deps.MacroTools]] deps = ["Markdown", "Random"] -git-tree-sha1 = "42324d08725e200c23d4dfb549e0d5d89dede2d2" +git-tree-sha1 = "9ee1618cbf5240e6d4e0371d6f24065083f60c48" uuid = "1914dd2f-81c6-5fcd-8719-6d5c9610ff09" -version = "0.5.10" - -[[deps.ManualMemory]] -git-tree-sha1 = "bcaef4fc7a0cfe2cba636d84cda54b5e4e4ca3cd" -uuid = "d125e4d3-2237-4719-b19c-fa641b8a4667" -version = "0.1.8" +version = "0.5.11" [[deps.Markdown]] deps = ["Base64"] uuid = "d6f4376e-aef5-505a-96c1-9c027394607a" -[[deps.MbedTLS]] -deps = ["Dates", "MbedTLS_jll", "MozillaCACerts_jll", "Random", "Sockets"] -git-tree-sha1 = "03a9b9718f5682ecb107ac9f7308991db4ce395b" -uuid = "739be429-bea8-5141-9913-cc70e7f3736d" -version = "1.1.7" +[[deps.MarkdownAST]] +deps = ["AbstractTrees", "Markdown"] +git-tree-sha1 = "465a70f0fc7d443a00dcdc3267a497397b8a3899" +uuid = "d0879d2d-cac2-40c8-9cee-1863dc0c7391" +version = "0.1.2" [[deps.MbedTLS_jll]] deps = ["Artifacts", "Libdl"] @@ -1072,15 +450,15 @@ version = "0.1.4" [[deps.MicrosoftMPI_jll]] deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "a16aa086d335ed7e0170c5265247db29172af2f9" +git-tree-sha1 = "a7023883872e52bc29bcaac74f19adf39347d2d5" uuid = "9237b28f-5490-5468-be7b-bb81f5f5e6cf" -version = "10.1.3+2" +version = "10.1.4+0" [[deps.Missings]] deps = ["DataAPI"] -git-tree-sha1 = "bf210ce90b6c9eed32d25dbcae1ebc565df2687f" +git-tree-sha1 = "f66bdc5de519e8f8ae43bdc598782d35a25b1272" uuid = "e1d29d7a-bbdc-5cf2-9ac0-f12de2c33e28" -version = "1.0.2" +version = "1.1.0" [[deps.Mmap]] uuid = "a63ad114-7e13-5084-954f-fe012c677804" @@ -1089,29 +467,6 @@ uuid = "a63ad114-7e13-5084-954f-fe012c677804" uuid = "14a3606d-f60d-562e-9121-12d972cd8159" version = "2022.10.11" -[[deps.MuladdMacro]] -git-tree-sha1 = "cac9cc5499c25554cba55cd3c30543cff5ca4fab" -uuid = "46d2c3a1-f734-5fdb-9937-b9b9aeba4221" -version = "0.2.4" - -[[deps.NLSolversBase]] -deps = ["DiffResults", "Distributed", "FiniteDiff", "ForwardDiff"] -git-tree-sha1 = 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"Random", "SpecialFunctions", "StatProfilerHTML", "Statistics", "StatsBase", "TimerOutputs", "WignerSymbols"] +deps = ["AssociatedLegendrePolynomials", "Combinatorics", "FLoops", "Glob", "HDF5", "KrylovKit", "LaTeXStrings", "LatinHypercubeSampling", "LinearAlgebra", "MKL", "MPI", "Printf", "Random", "SpecialFunctions", "Statistics", "StatsBase", "TimerOutputs", "WignerSymbols"] path = ".." uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" -version = "0.2.7" - -[[deps.OffsetArrays]] -deps = ["Adapt"] -git-tree-sha1 = "82d7c9e310fe55aa54996e6f7f94674e2a38fcb4" -uuid = "6fe1bfb0-de20-5000-8ca7-80f57d26f881" -version = "1.12.9" - -[[deps.Ogg_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "887579a3eb005446d514ab7aeac5d1d027658b8f" -uuid = "e7412a2a-1a6e-54c0-be00-318e2571c051" -version = "1.3.5+1" +version = "0.3.5" [[deps.OpenBLAS_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "Libdl"] @@ -1151,22 +494,16 @@ uuid = "05823500-19ac-5b8b-9628-191a04bc5112" version = "0.8.1+0" [[deps.OpenMPI_jll]] -deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "Pkg", "TOML"] -git-tree-sha1 = "f603a060218ca6818055be3608d4969e937d81bb" +deps = ["Artifacts", "CompilerSupportLibraries_jll", "Hwloc_jll", "JLLWrappers", "LazyArtifacts", "Libdl", "MPIPreferences", "PMIx_jll", "TOML", "Zlib_jll", "libevent_jll", "prrte_jll"] +git-tree-sha1 = "694458ae803b684f09c07f90459cb79655fb377d" uuid = "fe0851c0-eecd-5654-98d4-656369965a5c" -version = "4.1.3+2" - -[[deps.OpenSSL]] -deps = ["BitFlags", "Dates", "MozillaCACerts_jll", "OpenSSL_jll", "Sockets"] -git-tree-sha1 = "6503b77492fd7fcb9379bf73cd31035670e3c509" -uuid = "4d8831e6-92b7-49fb-bdf8-b643e874388c" -version = "1.3.3" +version = "5.0.0+0" [[deps.OpenSSL_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "9ff31d101d987eb9d66bd8b176ac7c277beccd09" +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = 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"InitialValues", "Logging", "Markdown", "MicroCollections", "Requires", "Setfield", "SplittablesBase", "Tables"] +git-tree-sha1 = "53bd5978b182fa7c57577bdb452c35e5b4fb73a5" uuid = "28d57a85-8fef-5791-bfe6-a80928e7c999" -version = "0.4.75" - -[[deps.TreeViews]] -deps = ["Test"] -git-tree-sha1 = "8d0d7a3fe2f30d6a7f833a5f19f7c7a5b396eae6" -uuid = "a2a6695c-b41b-5b7d-aed9-dbfdeacea5d7" -version = "0.3.0" - -[[deps.TriangularSolve]] -deps = ["CloseOpenIntervals", "IfElse", "LayoutPointers", "LinearAlgebra", "LoopVectorization", "Polyester", "Static", "VectorizationBase"] -git-tree-sha1 = "31eedbc0b6d07c08a700e26d31298ac27ef330eb" -uuid = "d5829a12-d9aa-46ab-831f-fb7c9ab06edf" -version = "0.1.19" - -[[deps.Tricks]] -git-tree-sha1 = "aadb748be58b492045b4f56166b5188aa63ce549" -uuid = "410a4b4d-49e4-4fbc-ab6d-cb71b17b3775" -version = "0.1.7" - -[[deps.URIs]] -git-tree-sha1 = "074f993b0ca030848b897beff716d93aca60f06a" -uuid = "5c2747f8-b7ea-4ff2-ba2e-563bfd36b1d4" -version = "1.4.2" +version = 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"926af861744212db0eb001d9e40b5d16292080b2" -uuid = "cc61e674-0454-545c-8b26-ed2c68acab7a" -version = "1.1.0+4" - -[[deps.Xorg_xcb_util_image_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] -git-tree-sha1 = "0fab0a40349ba1cba2c1da699243396ff8e94b97" -uuid = "12413925-8142-5f55-bb0e-6d7ca50bb09b" -version = "0.4.0+1" - -[[deps.Xorg_xcb_util_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libxcb_jll"] -git-tree-sha1 = "e7fd7b2881fa2eaa72717420894d3938177862d1" -uuid = "2def613f-5ad1-5310-b15b-b15d46f528f5" -version = "0.4.0+1" - -[[deps.Xorg_xcb_util_keysyms_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] -git-tree-sha1 = "d1151e2c45a544f32441a567d1690e701ec89b00" -uuid = "975044d2-76e6-5fbe-bf08-97ce7c6574c7" -version = "0.4.0+1" - -[[deps.Xorg_xcb_util_renderutil_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] -git-tree-sha1 = "dfd7a8f38d4613b6a575253b3174dd991ca6183e" -uuid = "0d47668e-0667-5a69-a72c-f761630bfb7e" -version = "0.3.9+1" - -[[deps.Xorg_xcb_util_wm_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xcb_util_jll"] -git-tree-sha1 = "e78d10aab01a4a154142c5006ed44fd9e8e31b67" -uuid = "c22f9ab0-d5fe-5066-847c-f4bb1cd4e361" -version = "0.4.1+1" - -[[deps.Xorg_xkbcomp_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_libxkbfile_jll"] -git-tree-sha1 = "4bcbf660f6c2e714f87e960a171b119d06ee163b" -uuid = "35661453-b289-5fab-8a00-3d9160c6a3a4" -version = "1.4.2+4" - -[[deps.Xorg_xkeyboard_config_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Xorg_xkbcomp_jll"] -git-tree-sha1 = "5c8424f8a67c3f2209646d4425f3d415fee5931d" -uuid = "33bec58e-1273-512f-9401-5d533626f822" -version = "2.27.0+4" - -[[deps.Xorg_xtrans_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "79c31e7844f6ecf779705fbc12146eb190b7d845" -uuid = "c5fb5394-a638-5e4d-96e5-b29de1b5cf10" -version = "1.4.0+3" - [[deps.Zlib_jll]] deps = ["Libdl"] uuid = "83775a58-1f1d-513f-b197-d71354ab007a" version = "1.2.13+0" -[[deps.Zstd_jll]] +[[deps.libaec_jll]] deps = ["Artifacts", "JLLWrappers", "Libdl"] -git-tree-sha1 = "c6edfe154ad7b313c01aceca188c05c835c67360" -uuid = "3161d3a3-bdf6-5164-811a-617609db77b4" -version = "1.5.4+0" - -[[deps.ZygoteRules]] -deps = ["ChainRulesCore", "MacroTools"] -git-tree-sha1 = "977aed5d006b840e2e40c0b48984f7463109046d" -uuid = "700de1a5-db45-46bc-99cf-38207098b444" -version = "0.2.3" - -[[deps.libaom_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "3a2ea60308f0996d26f1e5354e10c24e9ef905d4" -uuid = "a4ae2306-e953-59d6-aa16-d00cac43593b" -version = "3.4.0+0" - -[[deps.libass_jll]] -deps = ["Artifacts", "Bzip2_jll", "FreeType2_jll", "FriBidi_jll", "HarfBuzz_jll", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] -git-tree-sha1 = "5982a94fcba20f02f42ace44b9894ee2b140fe47" -uuid = "0ac62f75-1d6f-5e53-bd7c-93b484bb37c0" -version = "0.15.1+0" +git-tree-sha1 = "eddd19a8dea6b139ea97bdc8a0e2667d4b661720" +uuid = "477f73a3-ac25-53e9-8cc3-50b2fa2566f0" +version = "1.0.6+1" [[deps.libblastrampoline_jll]] deps = ["Artifacts", "Libdl"] uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" version = "5.7.0+0" -[[deps.libfdk_aac_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "daacc84a041563f965be61859a36e17c4e4fcd55" -uuid = "f638f0a6-7fb0-5443-88ba-1cc74229b280" -version = "2.0.2+0" - -[[deps.libpng_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Zlib_jll"] -git-tree-sha1 = "94d180a6d2b5e55e447e2d27a29ed04fe79eb30c" -uuid = "b53b4c65-9356-5827-b1ea-8c7a1a84506f" -version = "1.6.38+0" - -[[deps.libvorbis_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Ogg_jll", "Pkg"] -git-tree-sha1 = "b910cb81ef3fe6e78bf6acee440bda86fd6ae00c" -uuid = "f27f6e37-5d2b-51aa-960f-b287f2bc3b7a" -version = "1.3.7+1" +[[deps.libevent_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl", "OpenSSL_jll"] +git-tree-sha1 = "7dcec01ff5bf9c2febffaa7ec00d3199172ade8b" +uuid = "1080aeaf-3a6a-583e-a51c-c537b09f60ec" +version = "2.1.13+0" [[deps.nghttp2_jll]] deps = ["Artifacts", "Libdl"] @@ -1908,20 +763,8 @@ deps = ["Artifacts", "Libdl"] uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" version = "17.4.0+0" -[[deps.x264_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "4fea590b89e6ec504593146bf8b988b2c00922b2" -uuid = "1270edf5-f2f9-52d2-97e9-ab00b5d0237a" -version = "2021.5.5+0" - -[[deps.x265_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg"] -git-tree-sha1 = "ee567a171cce03570d77ad3a43e90218e38937a9" -uuid = "dfaa095f-4041-5dcd-9319-2fabd8486b76" -version = "3.5.0+0" - -[[deps.xkbcommon_jll]] -deps = ["Artifacts", "JLLWrappers", "Libdl", "Pkg", "Wayland_jll", "Wayland_protocols_jll", "Xorg_libxcb_jll", "Xorg_xkeyboard_config_jll"] -git-tree-sha1 = "9ebfc140cc56e8c2156a15ceac2f0302e327ac0a" -uuid = "d8fb68d0-12a3-5cfd-a85a-d49703b185fd" -version = "1.4.1+0" +[[deps.prrte_jll]] +deps = ["Artifacts", "Hwloc_jll", "JLLWrappers", "Libdl", "PMIx_jll", "libevent_jll"] +git-tree-sha1 = "5adb2d7a18a30280feb66cad6f1a1dfdca2dc7b0" +uuid = "eb928a42-fffd-568d-ab9c-3f5d54fc65b9" +version = "3.0.2+0" From 6fe53ce1ac82cd04d78bfab664df06eddda160db Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 15:30:52 +0900 Subject: [PATCH 266/269] Update CI.yml --- .github/workflows/CI.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 40ff5d44..d38d14f3 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -67,7 +67,7 @@ jobs: fail-fast: false matrix: include: - - {version: '1.8', os: 'ubuntu-latest'} + - {version: '1.9', os: 'ubuntu-latest'} name: Run sample_script.jl steps: - uses: actions/checkout@v2 @@ -91,7 +91,7 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1.8' + version: '1.9' - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-docdeploy@v1 env: From 73512ecbf96836fd388d51410b7af9ff9653cc61 Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 16:15:23 +0900 Subject: [PATCH 267/269] Add files via upload --- docs/src/howtouse.md | 37 +++++++++------------------- docs/src/index.md | 58 +++++++++++++++----------------------------- 2 files changed, 32 insertions(+), 63 deletions(-) diff --git a/docs/src/howtouse.md b/docs/src/howtouse.md index 9fe9ba48..8c291169 100644 --- a/docs/src/howtouse.md +++ b/docs/src/howtouse.md @@ -1,40 +1,30 @@ # How to use NuclearToolkit.jl -In this page, we explain the main interfaces of NuclearToolkit.jl with sample codes. +In this page, we explain the main interfaces of NuclearToolkit.jl and sample codes. ## Generate Chiral EFT potentials -The [ChiEFTint](../ChiEFTint) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. -A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](../parameters) page for more details. +The [ChiEFTint](ChiEFTint.md) subblock provides the codes to generate nucleon-nucleon (NN) potentials from Chiral effective field theory. You can specify the options through `optional_parameters.jl`, if it exists in the working directory. +A sample of `optional_parameters.jl` is available on the [repository](https://github.com/SotaYoshida/NuclearToolkit.jl), and see the [Optional parameters](parameters.md) page for more details. The main API is `make_chiEFTint()` and the sample code is given below. ```julia -using NuclearToolkit #1). generate NN interaction file in snt or snt.bin format make_chiEFTint() #2). 1). & showing how much time and memory has been used make_chiEFTint(;is_show=true) -#3). You can specify the parameters for ChiEFTint through the optional argument `fn_params` -make_chiEFTint(;is_show=true,fn_params="myparam.jl") - -#4). You don't need to write out the snt/snt.bin file, but want to calibrate or sample the LECs in the 3NF using HFMBPT. +#3). You don't need to write out the snt/snt.bin file, but want to calibrate or sample the LECs in the 3NF using HFMBPT. # You have to specify the number of itertions, target nuclei, optimizer: make_chiEFTint(;itnum=5,nucs=["O16"],optimizer="MCMC") ``` ### Working on a super-computer -You can also run Julia codes on a super-computer. -Pkg (Julia's builtin package manager) intalls the Julia packages in `$JULIA_DEPOT_PATH`, which is `~/.julia` by default. -When working on a working node (w/o permissions to access `~/`), overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. - -!!! note - For now, utilizing MPI is limited to LECs calibration with HF-MBPT & MCMC. One cannot benefit from many-node parallelization for most of many-body methods in the package. If you have feature requests on it or are willing to contribute along this line, please make an issue. - In NuclearToolkit.jl, many-nodes calculation utilizing MPI.jl is supported for LECs calibration with HF-MBPT. -A sample script for that, let's call `mpisample.jl`, can be something like + +A sample script, let's call `mpisample.jl`, can be something like this: ```julia using NuclearToolkit make_chiEFTint(;itnum=500,nucs=["O16"],optimizer="MCMC",MPIcomm=true) @@ -42,18 +32,19 @@ make_chiEFTint(;itnum=500,nucs=["O16"],optimizer="MCMC",MPIcomm=true) Then, you can run with, e.g., 20 nodes: ``` -mpirun -np 20 PATH_TO_JULIA/julia mpisample.jl +mpirun -np 20 mpisample.jl ``` +When working on a working node (w/o permissions to access `~/`), overwrite the `JULIA_DEPOT_PATH` by `export JULIA_DEPOT_PATH="PATH_TO_JULIA_DEPOT"`. + ## HF-MBPT calculations -You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](../HartreeFock) is the main interface. +You can evaluate ground state properties by the so-called Hartree-Fock many-body perturbation theory (HF-MBPT). The `hf_main` function in [HartreeFock](HartreeFock.md) is the main interface. You must specify target nuclei, snt file (generated by chiEFTint), harmonic oscillator parameter `hw`, model space size `emax`. ```julia -using NuclearToolkit hw = 20; emax=4 sntf = "path_to_your.snt" #1). you can evaluate HF-MBPT(3) estimate of g.s. energy of the target nuclus @@ -73,7 +64,6 @@ hf_main(nucs,sntf,hw,emax;Operators=["Rp2"]) One can perform in-medium similarity renormalization group (IM-SRG) calculations by specifing the optional argument `doIMSRG=true`: ```julia -using NuclearToolkit hw = 20; emax=4 nucs = ["He4","O16"] sntf = "path_to_your.snt" @@ -89,21 +79,19 @@ You can also perform valence-space IMSRG (VS-IMSRG) decoupling to derive shell-m The API is similar to the IMSRG case, but you must specify `core`, `ref`, and `vspace`. ```julia -using NuclearToolkit hw = 20; emax=4 core = "O16"; vspace="sd-shell", ref="core" nucs = ["Mg24"] sntf = "path_to_your.snt" #1). derivation of sd-shell interaction on top of the 16O core w/o target/ensemble normal ordering -hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="core",valencespace=vspace) +hf_main(nucs,sntf,hw,emax;doIMSRG=true,core=core,ref="core",vspace="sd-shell") #2). derivation of sd-shell interaction on top of the 16O core w/ target/ensemble normal ordering nucs = ["Mg24"] -hf_main(nucs,sntf,hw,emax;doIMSRG=true,corenuc=core,ref="nucl",valencespace=vspace) +hf_main(nucs,sntf,hw,emax;doIMSRG=true,core=core,ref="nucl",vspace="sd-shell") ``` -The output of VS-IMSRG is always in ".snt" format, which can be used in shell-model part of the package or [KSHELL](https://sites.google.com/alumni.tsukuba.ac.jp/kshell-nuclear/). ## valence shell-model calculations @@ -111,7 +99,6 @@ You need to specify the effective interaction (in snt format), number of eigenva to perform shell-model calculations. ```julia -using NuclearToolkit hw = 20; emax=4; vs_sntf = "vsimsrg_sd-shell_coreO16refO16_O16_hw20e4_Delta0.0.snt" n_eigen=10 diff --git a/docs/src/index.md b/docs/src/index.md index d591c5a1..7b07fe66 100644 --- a/docs/src/index.md +++ b/docs/src/index.md @@ -11,73 +11,55 @@ Second, add the package in Pkg mode julia>]add NuclearToolkit ``` -You can try the package in the following ways: +Too see how to run the code, it is strongly recommended to clone the repository. -* clone the repository and run `example/sample_script.jl` in the repository like +sample script `sample_script.jl` in the repository performs +- calculating NN potential by Chiral EFT +- HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation +- shell-model calculations with the effective interaction derived by VS-IMSRG - `$ julia -t 8 example/sample_script.jl` - - This performs: - - calculation of NN potential from Chiral EFT - - HFMBPT(3) and IMSRG/VS-IMSRG(2) calculation with it - - shell-model calculations with the effective interaction derived by VS-IMSRG - - An expected results using the latest dev branch can be found [here](https://github.com/SotaYoshida/NuclearToolkit.jl/blob/develop/example/log_sample_script.txt). -* Try sample codes in [HowToUse](howtouse) page. - - - -Please make sure to use the latest version of the package. Update can be done with -```julia -julia>]up NuclearToolkit -``` -In the Julia REPL, you can see the UUIDs and versions of the installed packages -```julia -julia>using Pkg -julia>Pkg.status() +in sequence. One can try as follows +```bash +julia -t 8 sample_script.jl ``` -## Package features +You can specify target nuclei, emax, hw, etc., by editting the script and `optional_parameters.jl`, if necessary. + +## Package features and building blocks NuclearToolkit.jl provides a self-contained set of nuclear structure calculation codes covering from nuclear force to many-body methods (HF/HFMBPT, IM-SRG/VS-IMSRG, shell model, etc.). One of the main motivations for the author to develop NuclearToolkit.jl is, of course, for their own research purposes, and another one is for educational purpose. A single nuclear structure calculation code often contains tens of thousands to nearly 100,000 lines. -In the author's personal opinion, it would be too difficult for students (especially in undergraduate or two-year master course) to understand the technical details of the latest nuclear many-body methods while reading the existing code with enormous length. +In the author's personal opinion, it would be too difficult for students (especially in undergraduate or two-year master course) to understand the technical details of the latest nuclear many-body methods while reading the enormous length of existing codes in the community. -The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python scripts to run the Fortran/C++ codes. The code can be easily executed on different environments, including Linux, Mac, and Windows. +The author thought the Julia language can be a game changer to this situation with its high readbility, portabillity, and performance. Since all the source code in NuclearToolkit.jl is a pure Julia implementation, there is no more need to prepare different Makefiles for different environments, worry about library dependencies, homemade Python script to run the Fortran/C++ codes. The code can be easily executed on either a laptop or a supercomputer. While NuclearToolkit covers a wide range of methods, the overall code length is still in a few tens of thousands, including "docstring" to generate the document. -## Building blocks - -- [ChiEFTint](ChiEFTint): NN interaction from Chiral EFT ~ 6,500 lines. +- [ChiEFTint](ChiEFTint.md): NN interaction from Chiral EFT ~ 6,000 lines. - EM (Entem & Machleidt) N3L0 - - EMN (Entem, Machleidt, Nosyk) N4LO + - EMN (Entem, Machleidt, Nosyc) N4LO - Density-Dependent NN from 3NF (The author prefers to call it "2n3n" to distinguish with genuine 3NF) - valence chiral EFT potential upto LO -- [Hartreefock](HartreeFock): Hartree-Fock (HF) and HF Many-Body Perturbation Theory (HFMBPT) ~ 3,000 lines. +- [Hartreefock](HartreeFock.md): Hartree-Fock (HF) and HF Many-Body Perturbation Theory (HFMBPT) ~ 3,000 lines. - Energy (up to 3rd order) - Scaler operator (up to 2nd order) -- [IMSRG](IMSRG): In-medium Similarity Renormalization Group (IMSRG) ~ 2,000 lines. +- [IMSRG](IMSRG.md): In-medium Similarity Renormalization Group (IMSRG) ~ 2,000 lines. - IMSRG(2) calc. for ground state energy - consistent IMSRG(2) flow of (scaler) operator - Valence-space IMSRG (VS-IMSRG) - derive effective interaction for shell-model calculations - consistent VSIMSRG flow to get effective operators -- [ShellModel.jl](ShellModel): valence shell model code ~ 5,000 lines. - +- [ShellModel.jl](ShellModel.md) ~ 5,000 lines. This was originally developed as [an independent package] (https://github.com/SotaYoshida/ShellModel.jl). - shell model calculations - construct approximate wavefunctions with eigenvector continuation - - evaluate beta-decay properties from KSHELL logfiles ## Optional parameters -For some parameters, the default values are used unless the user specifies. -See the [Optional parameters](parameters) page for more details. +For some parameters, the default values are used unless the user specifies those in the file, `optional_parameters.jl`. +See the [Optional parameters](parameters.md) page for more details. ## Issues/Pull requests NuclearToolkit.jl is designed to be an open-source software and to guarantee reproducibility and transparancy of the future works. Making issues and pull requests are fully welcome. -If you would like to contribute to development of the package, see the [Contributing](contributing) page and please do not hesitate to contact me (S.Yoshida). - From b8ad586ea755cf032d1c90cbbdd77c19b8b34301 Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 16:26:44 +0900 Subject: [PATCH 268/269] Update make.jl --- docs/make.jl | 1 + 1 file changed, 1 insertion(+) diff --git a/docs/make.jl b/docs/make.jl index 470c8d3a..e43d4b84 100644 --- a/docs/make.jl +++ b/docs/make.jl @@ -9,6 +9,7 @@ makedocs(; authors="SotaYoshida ", repo="https://github.com/SotaYoshida/NuclearToolkit.jl/blob/{commit}{path}#{line}", sitename="NuclearToolkit.jl", + checkdocs=:none, format=Documenter.HTML(; prettyurls=get(ENV, "CI", "false") == "true", canonical="https://SotaYoshida.github.io/NuclearToolkit.jl", From 11e448775daaf662f2d510267e12363d35a0e5d0 Mon Sep 17 00:00:00 2001 From: SotaYoshida <52435497+SotaYoshida@users.noreply.github.com> Date: Tue, 31 Oct 2023 16:47:32 +0900 Subject: [PATCH 269/269] Add files via upload --- src/ShellModel/betadecay.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl index b26ccc28..70686375 100644 --- a/src/ShellModel/betadecay.jl +++ b/src/ShellModel/betadecay.jl @@ -510,7 +510,7 @@ end ME_FF_func!(chan,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,dict) Function to calc FF matrix elements. -Since M0rs,M1r,M1rs,M2rs (M0sp,M1p) are evaluated in [fm] ([1/fm]) in KSHELL, it is needed to multiply 1/lambda_Ce (lambda_Ce) to get transition matrix element in natural unit. +Since M0rs,M1r,M1rs,M2rs (M0sp,M1p) are evaluated in fm (1/fm) in KSHELL, it is needed to multiply 1/lambda_Ce (lambda_Ce) to get transition matrix element in natural unit. """ function ME_FF_func!(chan,qfactors,C_J,Mred,lambda_Ce,mass_n_nu,dict) if chan == "M0rs" #M0rs=