diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 3f295bd7..d38d14f3 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -2,13 +2,12 @@ name: CI on: push: branches: - - main + - dev - develop tags: '*' - pull_request: + 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: @@ -18,22 +17,73 @@ jobs: strategy: fail-fast: false matrix: - version: - - '1.7' - - 'nightly' - os: - - ubuntu-latest - arch: - - x64 + include: + - {version: '1.9', os: ubuntu-latest, payload: serial} + - {version: '1.9', os: macOS-latest, payload: serial} + - {version: '1.9', os: windows-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 + env: + JULIA_NUM_THREADS: 2 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.9', os: 'ubuntu-latest', payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - name: "Run mpi tests" + run: | + export JULIA_PROJECT=@. + export JULIA_MPIEXEC=mpiexecjl + export JULIA_NUM_THREADS=1 + julia --project -e 'ENV["JULIA_MPI_BINARY"]=""; using Pkg; Pkg.add("MPI"); Pkg.build("MPI"; verbose=true); using MPI; MPI.install_mpiexecjl()' + julia --project=@. -e "using InteractiveUtils; versioninfo(verbose=true)" + julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()" + export PATH=$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: '1.9', 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 @@ -41,7 +91,7 @@ jobs: - uses: actions/checkout@v2 - uses: julia-actions/setup-julia@v1 with: - version: '1' + version: '1.9' - uses: julia-actions/julia-buildpkg@v1 - uses: julia-actions/julia-docdeploy@v1 env: @@ -53,3 +103,6 @@ jobs: using NuclearToolkit DocMeta.setdocmeta!(NuclearToolkit, :DocTestSetup, :(using NuclearToolkit); recursive=true) doctest(NuclearToolkit)' + + + diff --git a/.github/workflows/CI_pullrequest.yml b/.github/workflows/CI_pullrequest.yml new file mode 100644 index 00000000..34d7c897 --- /dev/null +++ b/.github/workflows/CI_pullrequest.yml @@ -0,0 +1,116 @@ +name: CI_PR +on: + pull_request: + branches: + - main + - develop + tags: '*' + 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: + test: + name: Julia ${{ matrix.version }} - ${{ matrix.os }} - ${{ matrix.arch }} - ${{ github.event_name }} + runs-on: ${{ matrix.os }} + strategy: + fail-fast: false + matrix: + include: + - {version: '1.9', os: ubuntu-latest, payload: serial} + - {version: '1.9', os: macOS-latest, payload: serial} + - {version: '1.9', os: windows-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: 2 + if: ${{ matrix.payload == 'serial' }} + continue-on-error: ${{ matrix.version == 'nightly' }} + build: + runs-on: ubuntu-latest + strategy: + fail-fast: false + matrix: + include: + - {version: '1.9', os: ubuntu-latest, payload: mpi} + mpi: [ 'openmpi' ] + name: mpi test + steps: + - uses: actions/checkout@v2 + - uses: julia-actions/setup-julia@v1 + with: + version: ${{ matrix.version }} + arch: x64 + - uses: julia-actions/cache@v1 + - uses: julia-actions/julia-buildpkg@v1 + - name: "Run mpi tests" + run: | + export JULIA_PROJECT=@. + export JULIA_MPIEXEC=mpiexecjl + export JULIA_NUM_THREADS=1 + julia --project -e 'ENV["JULIA_MPI_BINARY"]=""; using Pkg; Pkg.add("MPI"); Pkg.build("MPI"; verbose=true); using MPI; MPI.install_mpiexecjl()' + julia --project=@. -e "using InteractiveUtils; versioninfo(verbose=true)" + julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()" + export PATH=$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: '1.8', 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: + # 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: '1.9' + - 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)' + + + diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml new file mode 100644 index 00000000..8c833634 --- /dev/null +++ b/.github/workflows/draft-pdf.yml @@ -0,0 +1,26 @@ +on: + push: + paths: + - "paper/*" + +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 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/Manifest.toml b/Manifest.toml new file mode 100644 index 00000000..a6df5fef --- /dev/null +++ b/Manifest.toml @@ -0,0 +1,619 @@ +# This file is machine-generated - editing it directly is not advised + +julia_version = "1.9.0" +manifest_format = "2.0" +project_hash = "dd7b4a4d19c7b70a09e31975bfcbbdc16981125d" + +[[deps.Adapt]] +deps = ["LinearAlgebra", "Requires"] +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]] 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+[[deps.ZygoteRules]] +deps = ["MacroTools"] +git-tree-sha1 = "8c1a8e4dfacb1fd631745552c8db35d0deb09ea0" +uuid = "700de1a5-db45-46bc-99cf-38207098b444" +version = "0.2.2" + +[[deps.libblastrampoline_jll]] +deps = ["Artifacts", "Libdl"] +uuid = "8e850b90-86db-534c-a0d3-1478176c7d93" +version = "5.7.0+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/Project.toml b/Project.toml index 4d6f609d..cab4b49c 100644 --- a/Project.toml +++ b/Project.toml @@ -1,14 +1,19 @@ name = "NuclearToolkit" uuid = "89bb3bae-bcec-43ae-87b7-9dd181dc6334" authors = ["SotaYoshida and contributors"] -version = "0.1.1" +version = "0.3.5" [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" +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" @@ -19,13 +24,18 @@ TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" [compat] +AssociatedLegendrePolynomials = "1" 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" +StatsBase = "0.33, 0.34" TimerOutputs = "0.5" WignerSymbols = "1.1, 2" -julia = "1.7" +julia = "1.8" diff --git a/README.md b/README.md index 859d94cb..84a34c1d 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,9 @@ # 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) - +[![DOI](https://joss.theoj.org/papers/10.21105/joss.04694/status.svg)](https://doi.org/10.21105/joss.04694) @@ -10,6 +11,10 @@ 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), @@ -22,18 +27,27 @@ 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 ## 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/docs/Manifest.toml b/docs/Manifest.toml index 28345dc9..496ad3b9 100644 --- a/docs/Manifest.toml +++ b/docs/Manifest.toml @@ -1,14 +1,36 @@ # 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.AbstractTrees]] +git-tree-sha1 = "faa260e4cb5aba097a73fab382dd4b5819d8ec8c" +uuid = "1520ce14-60c1-5f80-bbc7-55ef81b5835c" +version = "0.4.4" + +[[deps.Adapt]] +deps = ["LinearAlgebra", "Requires"] +git-tree-sha1 = "02f731463748db57cc2ebfbd9fbc9ce8280d3433" +uuid = "79e6a3ab-5dfb-504d-930d-738a2a938a0e" +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" +version = "2.3.0" + [[deps.ArgTools]] uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" version = "1.1.1" @@ -16,20 +38,48 @@ 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", "InitialValues", "LinearAlgebra", "Requires", "Setfield", "Tables"] +git-tree-sha1 = "e28912ce94077686443433c2800104b061a827ed" +uuid = "198e06fe-97b7-11e9-32a5-e1d131e6ad66" +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" +[[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 = "80ca332f6dcb2508adba68f22f551adb2d00a624" +deps = ["Compat", "LinearAlgebra"] 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"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 = 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= "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" [[deps.MozillaCACerts_jll]] uuid = "14a3606d-f60d-562e-9121-12d972cd8159" -version = "2022.2.1" +version = "2022.10.11" + +[[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" [[deps.NuclearToolkit]] -deps = ["Combinatorics", "Glob", "LaTeXStrings", "LatinHypercubeSampling", "LinearAlgebra", "MPI", "Printf", "Random", "SpecialFunctions", "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 = "0.1.1" +version = "0.3.5" [[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"] @@ -261,10 +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" +version = "5.0.0+0" + +[[deps.OpenSSL_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "cc6e1927ac521b659af340e0ca45828a3ffc748f" +uuid = "458c3c95-2e84-50aa-8efc-19380b2a3a95" +version = "3.0.12+0" [[deps.OpenSpecFun_jll]] deps = ["Artifacts", "CompilerSupportLibraries_jll", "JLLWrappers", "Libdl", "Pkg"] @@ -273,32 +512,55 @@ uuid = "efe28fd5-8261-553b-a9e1-b2916fc3738e" version = "0.5.5+0" [[deps.OrderedCollections]] -git-tree-sha1 = "85f8e6578bf1f9ee0d11e7bb1b1456435479d47c" +git-tree-sha1 = "2e73fe17cac3c62ad1aebe70d44c963c3cfdc3e3" uuid = "bac558e1-5e72-5ebc-8fee-abe8a469f55d" -version = "1.4.1" +version = "1.6.2" + +[[deps.PMIx_jll]] +deps = ["Artifacts", "Hwloc_jll", "JLLWrappers", "Libdl", "Zlib_jll", "libevent_jll"] +git-tree-sha1 = "8b3b19351fa24791f94d7ae85faf845ca1362541" +uuid = "32165bc3-0280-59bc-8c0b-c33b6203efab" +version = "4.2.7+0" [[deps.Parsers]] -deps = ["Dates"] -git-tree-sha1 = "1285416549ccfcdf0c50d4997a94331e88d68413" +deps = ["Dates", "PrecompileTools", "UUIDs"] +git-tree-sha1 = "716e24b21538abc91f6205fd1d8363f39b442851" uuid = "69de0a69-1ddd-5017-9359-2bf0b02dc9f0" -version = "2.3.1" +version = "2.7.2" [[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.PkgVersion]] +deps = ["Pkg"] +git-tree-sha1 = "f9501cc0430a26bc3d156ae1b5b0c1b47af4d6da" +uuid = "eebad327-c553-4316-9ea0-9fa01ccd7688" +version = "0.3.3" + +[[deps.PrecompileTools]] +deps = ["Preferences"] +git-tree-sha1 = "03b4c25b43cb84cee5c90aa9b5ea0a78fd848d2f" +uuid = "aea7be01-6a6a-4083-8856-8a6e6704d82a" +version = "1.2.0" [[deps.Preferences]] deps = ["TOML"] -git-tree-sha1 = "47e5f437cc0e7ef2ce8406ce1e7e24d44915f88d" +git-tree-sha1 = "00805cd429dcb4870060ff49ef443486c262e38e" uuid = "21216c6a-2e73-6563-6e65-726566657250" -version = "1.3.0" +version = "1.4.1" + +[[deps.PrettyPrint]] +git-tree-sha1 = "632eb4abab3449ab30c5e1afaa874f0b98b586e4" +uuid = "8162dcfd-2161-5ef2-ae6c-7681170c5f98" +version = "0.2.0" [[deps.Primes]] deps = ["IntegerMathUtils"] -git-tree-sha1 = "311a2aa90a64076ea0fac2ad7492e914e6feeb81" +git-tree-sha1 = "4c9f306e5d6603ae203c2000dd460d81a5251489" uuid = "27ebfcd6-29c5-5fa9-bf4b-fb8fc14df3ae" -version = "0.5.3" +version = "0.5.4" [[deps.Printf]] deps = ["Unicode"] @@ -317,6 +579,12 @@ git-tree-sha1 = "52315cf3098691c1416a356925027af5ab5bf548" uuid = "308eb6b3-cc68-5ff3-9e97-c3c4da4fa681" version = "0.2.0" +[[deps.RegistryInstances]] +deps = ["LazilyInitializedFields", "Pkg", "TOML", "Tar"] +git-tree-sha1 = "ffd19052caf598b8653b99404058fce14828be51" +uuid = "2792f1a3-b283-48e8-9a74-f99dce5104f3" +version = "0.1.0" + [[deps.Requires]] deps = ["UUIDs"] git-tree-sha1 = "838a3a4188e2ded87a4f9f184b4b0d78a1e91cb7" @@ -330,24 +598,40 @@ 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" [[deps.SortingAlgorithms]] deps = ["DataStructures"] -git-tree-sha1 = "b3363d7460f7d098ca0912c69b082f75625d7508" +git-tree-sha1 = "5165dfb9fd131cf0c6957a3a7605dede376e7b63" uuid = "a2af1166-a08f-5f64-846c-94a0d3cef48c" -version = "1.0.1" +version = "1.2.0" [[deps.SparseArrays]] -deps = ["LinearAlgebra", "Random"] +deps = ["Libdl", "LinearAlgebra", "Random", "Serialization", "SuiteSparse_jll"] uuid = "2f01184e-e22b-5df5-ae63-d93ebab69eaf" [[deps.SpecialFunctions]] -deps = ["ChainRulesCore", "IrrationalConstants", "LogExpFunctions", "OpenLibm_jll", "OpenSpecFun_jll"] -git-tree-sha1 = "d75bda01f8c31ebb72df80a46c88b25d1c79c56d" +deps = ["IrrationalConstants", "LogExpFunctions", "OpenLibm_jll", "OpenSpecFun_jll"] +git-tree-sha1 = "e2cfc4012a19088254b3950b85c3c1d8882d864d" uuid = "276daf66-3868-5448-9aa4-cd146d93841b" -version = "2.1.7" +version = "2.3.1" +weakdeps = ["ChainRulesCore"] + + [deps.SpecialFunctions.extensions] + SpecialFunctionsChainRulesCoreExt = "ChainRulesCore" + +[[deps.SplittablesBase]] +deps = ["Setfield", "Test"] +git-tree-sha1 = "e08a62abc517eb79667d0a29dc08a3b589516bb5" +uuid = "171d559e-b47b-412a-8079-5efa626c420e" +version = "0.1.15" [[deps.StableRNGs]] deps = ["Random", "Test"] @@ -355,26 +639,49 @@ git-tree-sha1 = "3be7d49667040add7ee151fefaf1f8c04c8c8276" uuid = "860ef19b-820b-49d6-a774-d7a799459cd3" version = "1.0.0" +[[deps.StaticArraysCore]] +git-tree-sha1 = "36b3d696ce6366023a0ea192b4cd442268995a0d" +uuid = "1e83bf80-4336-4d27-bf5d-d5a4f845583c" +version = "1.4.2" + [[deps.Statistics]] deps = ["LinearAlgebra", "SparseArrays"] uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +version = "1.9.0" [[deps.StatsAPI]] deps = ["LinearAlgebra"] -git-tree-sha1 = "f9af7f195fb13589dd2e2d57fdb401717d2eb1f6" +git-tree-sha1 = "1ff449ad350c9c4cbc756624d6f8a8c3ef56d3ed" uuid = "82ae8749-77ed-4fe6-ae5f-f523153014b0" -version = "1.5.0" +version = "1.7.0" [[deps.StatsBase]] deps = ["DataAPI", "DataStructures", "LinearAlgebra", "LogExpFunctions", "Missings", "Printf", "Random", "SortingAlgorithms", "SparseArrays", "Statistics", "StatsAPI"] -git-tree-sha1 = "d1bf48bfcc554a3761a133fe3a9bb01488e06916" +git-tree-sha1 = "1d77abd07f617c4868c33d4f5b9e1dbb2643c9cf" uuid = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91" -version = "0.33.21" +version = "0.34.2" + +[[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"] +git-tree-sha1 = "c06b2f539df1c6efa794486abfb6ed2022561a39" +uuid = "3783bdb8-4a98-5b6b-af9a-565f29a5fe9c" +version = "1.0.1" + +[[deps.Tables]] +deps = ["DataAPI", "DataValueInterfaces", "IteratorInterfaceExtensions", "LinearAlgebra", "OrderedCollections", "TableTraits"] +git-tree-sha1 = "cb76cf677714c095e535e3501ac7954732aeea2d" +uuid = "bd369af6-aec1-5ad0-b16a-f7cc5008161c" +version = "1.11.1" [[deps.Tar]] deps = ["ArgTools", "SHA"] @@ -387,9 +694,29 @@ uuid = "8dfed614-e22c-5e08-85e1-65c5234f0b40" [[deps.TimerOutputs]] deps = ["ExprTools", "Printf"] -git-tree-sha1 = "9dfcb767e17b0849d6aaf85997c98a5aea292513" +git-tree-sha1 = "f548a9e9c490030e545f72074a41edfd0e5bcdd7" uuid = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" -version = "0.5.21" +version = "0.5.23" + +[[deps.Transducers]] +deps = ["Adapt", "ArgCheck", "BangBang", "Baselet", "CompositionsBase", "ConstructionBase", "DefineSingletons", "Distributed", "InitialValues", "Logging", "Markdown", "MicroCollections", "Requires", "Setfield", "SplittablesBase", "Tables"] +git-tree-sha1 = "53bd5978b182fa7c57577bdb452c35e5b4fb73a5" +uuid = "28d57a85-8fef-5791-bfe6-a80928e7c999" +version = "0.4.78" + + [deps.Transducers.extensions] + TransducersBlockArraysExt = "BlockArrays" + TransducersDataFramesExt = "DataFrames" + TransducersLazyArraysExt = "LazyArrays" + TransducersOnlineStatsBaseExt = "OnlineStatsBase" + TransducersReferenceablesExt = "Referenceables" + + [deps.Transducers.weakdeps] + BlockArrays = "8e7c35d0-a365-5155-bbbb-fb81a777f24e" + DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0" + LazyArrays = "5078a376-72f3-5289-bfd5-ec5146d43c02" + OnlineStatsBase = "925886fa-5bf2-5e8e-b522-a9147a512338" + Referenceables = "42d2dcc6-99eb-4e98-b66c-637b7d73030e" [[deps.UUIDs]] deps = ["Random", "SHA"] @@ -407,12 +734,24 @@ 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.libaec_jll]] +deps = ["Artifacts", "JLLWrappers", "Libdl"] +git-tree-sha1 = "eddd19a8dea6b139ea97bdc8a0e2667d4b661720" +uuid = "477f73a3-ac25-53e9-8cc3-50b2fa2566f0" +version = "1.0.6+1" [[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.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"] @@ -423,3 +762,9 @@ version = "1.48.0+0" deps = ["Artifacts", "Libdl"] uuid = "3f19e933-33d8-53b3-aaab-bd5110c3b7a0" version = "17.4.0+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" diff --git a/docs/make.jl b/docs/make.jl index 2c28655f..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", @@ -19,6 +20,7 @@ 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/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/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..e1f8522b 100644 --- a/docs/src/IMSRG.md +++ b/docs/src/IMSRG.md @@ -1,11 +1,36 @@ # 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 + +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/docs/src/ShellModel.md b/docs/src/ShellModel.md index cefc172c..5958bcaa 100644 --- a/docs/src/ShellModel.md +++ b/docs/src/ShellModel.md @@ -6,7 +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] @@ -14,6 +15,7 @@ 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/contributing.md b/docs/src/contributing.md new file mode 100644 index 00000000..e69d7911 --- /dev/null +++ b/docs/src/contributing.md @@ -0,0 +1,100 @@ +# 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 +- 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. +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. + +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 using GitHub Actions. + +A typical workfklow of code development 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 **`develop` branch** + +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 + +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 jobs are specified in yml files like `.github/workflows/CI.yml` and one can find the test code in `test/` of the repository. + +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 +- shell-model results with the derived effective interaction by VS-IMSRG +- MPI and sampling stuffs are runnable + +!!! note + 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 + +Thank you so much for considering to report bugs! +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) + +You can propose modifications you made on the package through pull requests. + +* 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'. + +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. + + +### 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 with Documenter.jl. An example is: +```julia +""" + Eval_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) + +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. +- `ψ::WaveFunction` the wavefunction, see struct `WaveFunction` for more details. +- `n::Int64` the number of states of interest. +""" +function Eval_EigenStates!(H::Hamiltonian,ψ::WaveFunction,n::Int64) + # write your nice codes here + +end +``` + +!!! 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](https://opensource.org/licenses/MIT), as well as the package itself. +Feel free to contact to @SotaYoshida if that's a concern. \ No newline at end of file diff --git a/docs/src/fileformat.md b/docs/src/fileformat.md index 709b2da2..c516751d 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 `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 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. ``` @@ -35,3 +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`, they 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/parameters.md b/docs/src/parameters.md index 4a1bac63..4fe43828 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_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. * For ChiEFTint - `n_mesh::Int64`, number of momentum mesh @@ -10,15 +15,19 @@ Here is the summary of optional parameters, which can be specified by users thro - `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 + - `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 + - `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 - `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/example/log_sample_script.txt b/example/log_sample_script.txt new file mode 100644 index 00000000..9796cefd --- /dev/null +++ b/example/log_sample_script.txt @@ -0,0 +1,295 @@ +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 +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. +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 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 + 5 2.500 -156.63786066 2.304908e-02 5.962317e-02 3.915110e-02 7.603387e-02 40 3 + 6 3.000 -156.71754528 4.261375e-02 9.740456e-02 3.246552e-02 5.082054e-02 47 3 + 7 3.500 -156.75734646 5.883469e-02 1.223106e-01 2.655233e-02 3.554179e-02 55 3 + 8 4.000 -156.77877263 7.209319e-02 1.393224e-01 2.156017e-02 2.604640e-02 63 3 + 9 4.500 -156.79104484 8.284970e-02 1.513341e-01 1.745834e-02 2.007233e-02 71 3 + 10 5.000 -156.79848127 9.154892e-02 1.600942e-01 1.414576e-02 1.629448e-02 79 3 + 11 5.500 -156.80324373 9.858457e-02 1.666945e-01 1.150104e-02 1.388250e-02 87 3 + 12 6.000 -156.80646858 1.042894e-01 1.718341e-01 9.405852e-03 1.230019e-02 95 3 + 13 6.500 -156.80877527 1.089366e-01 1.759706e-01 7.754598e-03 1.120726e-02 104 3 + 14 7.000 -156.81051145 1.127468e-01 1.794075e-01 6.457349e-03 1.039706e-02 113 3 + 15 7.500 -156.81187735 1.158958e-01 1.823489e-01 5.439592e-03 9.749738e-03 122 3 + 16 8.000 -156.81299135 1.185223e-01 1.849332e-01 4.640660e-03 9.198211e-03 131 3 + 17 8.500 -156.81392512 1.207286e-01 1.872546e-01 4.015938e-03 8.705218e-03 139 3 + 18 9.000 -156.81472443 1.226094e-01 1.893775e-01 3.520493e-03 8.251996e-03 147 3 + 19 9.500 -156.81541866 1.242303e-01 1.913467e-01 3.124629e-03 7.827798e-03 155 3 + 20 10.000 -156.81602782 1.256424e-01 1.931932e-01 2.805005e-03 7.426899e-03 163 3 + 21 10.500 -156.81656612 1.268858e-01 1.949382e-01 2.543557e-03 7.046196e-03 171 3 + 22 11.000 -156.81704414 1.279916e-01 1.965967e-01 2.326485e-03 6.683924e-03 179 3 + 23 11.500 -156.81747005 1.289842e-01 1.981790e-01 2.143354e-03 6.338987e-03 187 3 + 24 12.000 -156.81785041 1.298828e-01 1.996926e-01 1.986340e-03 6.010600e-03 195 3 + 25 12.500 -156.81819065 1.307022e-01 2.011427e-01 1.849605e-03 5.698119e-03 203 3 + 26 13.000 -156.81849533 1.314544e-01 2.025332e-01 1.728808e-03 5.400952e-03 211 3 + 27 13.500 -156.81876840 1.321487e-01 2.038672e-01 1.620718e-03 5.118518e-03 219 3 + 28 14.000 -156.81901328 1.327926e-01 2.051470e-01 1.522924e-03 4.850238e-03 227 3 + 29 14.500 -156.81923296 1.333922e-01 2.063745e-01 1.433620e-03 4.595530e-03 235 3 + 30 15.000 -156.81943009 1.339523e-01 2.075515e-01 1.351441e-03 4.353810e-03 243 3 + 31 15.500 -156.81960704 1.344770e-01 2.086796e-01 1.275347e-03 4.124497e-03 251 3 + 32 16.000 -156.81976590 1.349696e-01 2.097602e-01 1.204533e-03 3.907021e-03 259 3 + 33 16.500 -156.81990854 1.354330e-01 2.107947e-01 1.138373e-03 3.700822e-03 267 3 + 34 17.000 -156.82003317 5.691865e-04 1.850411e-03 1.074658e-03 3.506997e-03 272 4 + 35 17.500 -156.82014499 1.106509e-03 3.603905e-03 1.015349e-03 3.323020e-03 277 4 + 36 18.000 -156.82024531 1.614168e-03 5.265407e-03 9.598947e-04 3.148469e-03 282 4 + 37 18.500 -156.82033533 2.094090e-03 6.839628e-03 9.078782e-04 2.982918e-03 287 4 + 38 19.000 -156.82041609 2.547997e-03 8.331069e-03 8.589724e-04 2.825941e-03 292 4 + 39 19.500 -156.82048854 2.977444e-03 9.744018e-03 8.129099e-04 2.677124e-03 297 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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 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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 2.049501 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. -109.0654 -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 diff --git a/example/optional_parameters.jl b/example/optional_parameters.jl new file mode 100644 index 00000000..8f057956 --- /dev/null +++ b/example/optional_parameters.jl @@ -0,0 +1,14 @@ +###--- ChiralEFT --- +n_mesh = 50 +emax = 4 +chi_order = 3 +calc_NN = true +calc_3N = false +hw = 20.0 +srg_lambda = 2.0 +tbme_fmt = "snt.bin" + +### --- IMSRG --- +smax = 500.0 +dsmax = 0.5 +denominatorDelta=0.0 \ No newline at end of file diff --git a/sample_script.jl b/example/sample_script.jl similarity index 100% rename from sample_script.jl rename to example/sample_script.jl 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 diff --git a/paper/paper.bib b/paper/paper.bib index e035a840..ab911eed 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, @@ -21,7 +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} } @@ -112,7 +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}, @@ -173,7 +177,8 @@ @ARTICLE{ANTOINE adsurl = {https://ui.adsabs.harvard.edu/abs/1999AcPPB..30..705C}, 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}, @@ -181,16 +186,17 @@ @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}, -Eprint = {arXiv:1801.08432}, +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", @@ -200,13 +206,15 @@ @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}, -Title = {Nuclear shell-model code for massive parallel computation, "KSHELL"}, +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", @@ -215,7 +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" } @@ -226,4 +234,4 @@ @misc{imsrgcode publisher = {GitHub}, journal = {GitHub repository}, url = {https://github.com/ragnarstroberg/imsrg} -} \ No newline at end of file +} diff --git a/paper/paper.md b/paper/paper.md index ae745627..fad3b70f 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. @@ -27,15 +26,15 @@ 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;@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. -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. +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 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 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] +This code has been used in previous works [@PTEPSY;@SY2n3n]. # Acknowledgements diff --git a/src/IMSRG.jl/commutator.jl b/src/IMSRG.jl/commutator.jl index 12480bab..e6d1d024 100644 --- a/src/IMSRG.jl/commutator.jl +++ b/src/IMSRG.jl/commutator.jl @@ -1,57 +1,85 @@ """ - OpCommutator!(X::Op,Y::Op,ret::Op,HFobj,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,to) where{Op <: Operator} - -overwrite ret operator by ``[X,Y]`` + 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,Chan1b,Chan2bD,dictMono,dict6j,PandyaObj,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 - E0 = ret.zerobody - 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 - comm110ss!(X,Y,E0,HFobj) - comm220ss!(X,Y,E0,HFobj,Chan2b) - end - ## one-body pieces + if !ret.antihermite[1] + 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 "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,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) - + @timeit to "comm222ph" comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,d6j_lj,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) + Bernoulli_number(k::Int64)::Float64 -returns ``Z`` to satisfy: ``e^Z = e^X e^Y`` +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) -``Z`` is calculated with Baker–Campbell–Hausdorff (BCH) formula: +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,d6j_lj,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 + \\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,Y,Z,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, - dictMono,dict6j,PandyaObj,to;tol=1.e-4) - 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 ] +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,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 + 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] - ## 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) + ## 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,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) @@ -61,21 +89,27 @@ function BCH_Product(X,Y,Z,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, 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,d6j_lj,PandyaObj,to) 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) - @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,d6j_lj,PandyaObj,to) aOp1_p_bOp2!(tmpOp,Nested,1.0,0.0) Ncomm += 1 k +=1 + 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 ") + # end ### update norms for Omega(s+1) ncomm[1] += Ncomm norms[1] = getNorm1b(Z.onebody,p_sps,n_sps) @@ -84,44 +118,55 @@ function BCH_Product(X,Y,Z,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj, 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) - -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. + 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) -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)`` +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)`` """ -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) - 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 - +function BCH_Transform(Omega::Op,O0::Op,Os::Op,tOp::Op,Nested::Op,ncomm,norms,Chan1b::chan1b,Chan2bD::chan2bD,HFobj::HamiltonianNormalOrdered, + 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[1] = false + end + 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 - aOp1_p_bOp2!(O0,Nested,1.0,0.0) # B -> Nested - aOp1_p_bOp2!(Nested,Hs,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 - @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,d6j_lj,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 + 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 @@ -129,83 +174,81 @@ 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}} - if X.hermite && Y.hermite; return nothing;end - if X.antihermite && Y.antihermite; return nothing;end - x1bs = X.onebody; y1bs = Y.onebody +function comm110ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered) where {Op<:Operator} + 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 + 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,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 = 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 + na = sps[a].occ[1]; nb = sps[b].occ[1] 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 + 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[1] += NJ * zsum - end + 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] - 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}) `` """ -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) + 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] - for pn = 1:2 #pn_for i,j - y1b = y1bs[pn]; m1b = m1bs[pn] + for pn = 1:2 + 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) @@ -228,10 +271,10 @@ function comm121ss!(X,Y,ret,HFobj,Chan1b,Chan2b,dictMono,PandyaObj) 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) @@ -247,7 +290,7 @@ function comm121ss!(X,Y,ret,HFobj,Chan1b,Chan2b,dictMono,PandyaObj) 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 @@ -256,9 +299,9 @@ 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 (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] @@ -275,19 +318,18 @@ 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 + 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 end - ## aibj term r_aibj = 0.0 flip_ai = flip_bj = false @@ -302,314 +344,349 @@ 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 - return r_ajbi - r_aibj + 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,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) - Chan2b = Chan2bD.Chan2b - hZ = ifelse(ret.hermite,1.0,-1.0) +function comm221ss!(X::Op,Y::Op,ret::Op,HFobj::HamiltonianNormalOrdered,Chan1b::chan1b,Chan2bD::chan2bD,PandyaObj::PandyaObject,to) where Op<:Operator + Chan2b = Chan2bD.Chan2b + vecs_nab = PandyaObj.vecs_nab + vecs_nab_bar = PandyaObj.vecs_nab_bar + tMats = PandyaObj.tMat + hZ = ifelse(ret.hermite[1],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 - 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 - end - end + dim1b = size(m1bs[1])[1] + ch_dict = Chan2bD.dict_ch_idx_from_ket + nthre = nthreads() + for i=1:2*nthre; PandyaObj.copy_1bmat[i] .= 0.0;end + @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] + + 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 + 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+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 + jdeno = 1.0/(ji+1) + sqfac_ci = ifelse(c==i,sqrt(2.0),1.0) + 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_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 + if i_ci == 0; continue; end + + 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==j;continue;end + sqfac_cj = ifelse(c==j,sqrt(2.0),1.0) + 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_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 + + 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 * 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 - 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 - -function comm222ph_ss!(X,Y,ret,HFobj,Chan2bD,dict6j,PandyaObj,to) - 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 + 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] - 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, PandyaObj, tnumbers,dict6j,key6j,"T") - DoPandyaTransformation(Y, Ybar_ph, tbc_cc, Chan2bD, HFobj, PandyaObj, tnumbers,dict6j,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 + Zbars = PandyaObj.Zbars; XYbars = PandyaObj.XYbars + @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 + + 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 in 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],:] + + 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,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 - 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) end end - @timeit to "AddInv" AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,sps,to) return nothing -end +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) +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) 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 +end -function AddInvPandya!(Zbars,ret,Chan2bD,dict6j,PandyaObj,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 - ofst1 = 1000 - @inbounds @threads for ich = 1:length(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 = 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,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,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 + tbc = Chan2b[ch]; nKets = tbc.nkets + tkets = tbc.kets + Z2b = ret.twobody[ch] + + for ibra in eachindex(tkets) + ketmin = ifelse(hermite,ibra,ibra+1) + for iket = ketmin:nKets + v = vec[idxdict_nth[get_nkey3_u(ch,ibra,iket)]] + Z2b[ibra,iket] += v + if hermite + Z2b[iket,ibra] = Z2b[ibra,iket] + elseif iket != ibra + Z2b[iket,ibra] = -Z2b[ibra,iket] + 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 + 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::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 + 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( divval, div(jc+jb,2)) + for Jpr = Jpmin:Jpmax + 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] + idx_ad = tdict_cc[nkey_ad] + 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 -= hahat(Jpr) *phaseval * sixj * Zbars[ich_cc][idx_ad,idx_cb] end + return z 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 @@ -617,10 +694,10 @@ function prep122(HFobj,Chan1b,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 @@ -635,11 +712,11 @@ function prep122(HFobj,Chan1b,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) - if phaseaj != phaseij; println("warn!"); exit();end - #### just in case... - tfac = ifelse(a>j,phaseij,1.0) * ifelse(a==j,sqrt(2.0),1.0) + @assert phaseaj == phaseij "phasej must be identicall with phaseij" + #### + 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 @@ -656,17 +733,17 @@ function prep122(HFobj,Chan1b,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) + tfac = ifelse(i>a,1.0*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 @@ -675,36 +752,35 @@ function prep122(HFobj,Chan1b,Chan2bD) end return util122 end -function comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) - hZ = ifelse(ret.hermite,1.0,-1.0) +function comm122ss!(X::Op,Y::Op,ret::Op,Chan2b::Vector{chan2b},PandyaObj::PandyaObject,to) where Op<:Operator + hZ = ifelse(ret.hermite[1],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 @threads :dynamic 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 @@ -713,75 +789,77 @@ function comm122ss!(X,Y,ret,HFobj,Chan1b,Chan2b,PandyaObj,to) 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 - - 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) - 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) + lL = @view left[:,1:lidxs] + lL .= y2col + lR = @view left[:,lidxs+1:2*lidxs] + lR .= x2col + lxi = lyi = ln_ia + lxj = lyj = ln_ja + + 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 - axpy!(-hZ,w2',z2) + z2 .-= w2 + axpy!(-hZ,w2',z2) end return nothing -end +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) Mats_hh = PandyaObj.Mats_hh; Mats_pp = PandyaObj.Mats_pp; Mats_ph = PandyaObj.Mats_ph - @threads for ch = 1:nch + @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) - 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,:] - YppL = @view y2[:,ppidx]; YppR = @view y2[ppidx,:] + if haskey(HFobj.modelspace.spaces.pp,ch) # npp != 0 + ppidx = HFobj.modelspace.spaces.pp[ch]; npp = length(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,:] - YphL = @view y2[:,phidx]; YphR = @view y2[phidx,:] + 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) + 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) - end - ##hh term, a&b are hole - if nhh != 0 - 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] + 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) + 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/emulator_imsrg.jl b/src/IMSRG.jl/emulator_imsrg.jl new file mode 100644 index 00000000..e715ea96 --- /dev/null +++ b/src/IMSRG.jl/emulator_imsrg.jl @@ -0,0 +1,287 @@ + +""" +read_fvec_hdf5(fname) + +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 + 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 +end + +""" +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() + fname = "flowOmega/$(label)_vec_$pid"*binfo.nuc.cnuc*"_s"*strip(@sprintf("%6.2f",s))*".h5" + io = h5open(fname,"w") + dim = length(fvec) + 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 + +""" +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) + 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] + 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 + +""" +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] + 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 + +""" +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 + 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 + +""" +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 + 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,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 + n_sps = HFobj.modelspace.n_sps + + 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) + 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] + #println("1bch-idx pn $pn i $i $oi j $j $oj") + end + else + # to be extended to VS-IMSRG + end + end + end + end + target = ifelse(pn==1,"p1b","n1b") + dict_if_idx_for_hdf5[target] = [idx_s,hitnon0] + idx_s = hitnon0 + 1 + end + nch = length(Omega.twobody) + for ch = 1:nch + Mat2b = Omega.twobody[ch] + nket = size(Mat2b)[1] + for i = 1:nket + for j = 1:nket + if i <= j + hit += 1 + # ppidx = get(HFobj.modelspace.spaces.pp,ch,Int64[]) + # hhidx = get(HFobj.modelspace.spaces.hh,ch,Int64[]) + hitnon0 += 1 + dict_idx_op_to_flatvec[[ch,i,j]] = hitnon0 + dict_idx_flatvec_to_op[hitnon0] = [ch,i,j] + end + end + end + end + + Tz = -4 + ppidx = pnidx = nnidx = 0 + for ch = 1:nch + tbc = Chan2b[ch] + @assert tbc.Tz >= Tz "$(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)) $hitnon0") + end + return dict_idx_op_to_flatvec, dict_idx_flatvec_to_op, dict_if_idx_for_hdf5 +end + + +""" +svd_Op_twobody(s,Op::Operator,Chan2b;verbose=true,max_rank=20) + +Function to perform SVD of two-body operator `Op`. +""" +function svd_Op_twobody(s,Op::Operator,Chan2b;verbose=true,max_rank=20) + println("SVD @s=$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 1558f1ca..4dea1ecc 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,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) @@ -7,66 +7,87 @@ - `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` struct HarmonicOscillatorBrackets -- `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 # 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 +- `debugmode::Int` 2: sample HF/IMSRG files """ -function imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to; - core_generator_type="atan",valence_generator_type="shell-model-atan") +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[]) + 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) Chan2b = Chan2bD.Chan2b init_dictMonopole!(dictMono,Chan2b) - IMSRGobj = init_IMSRGobject(HFobj) + IMSRGobj = init_IMSRGobject(HFobj,fn_params) PandyaObj = prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD) + if length(restart_from_files) >= 1; IMSRGobj.smax = 0.5;end + 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,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) + getNormalOrderedO(HFobj,IMSRGobj.H,Chan1b,Chan2bD,to;OpeqH=true) + 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;effOps=effOps) + else + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dWS,d6j_defbyrun,dictMono,Operators,MatOp,restart_from_files,to) + end - ##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 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 - getNormalOrderedO(binfo,HFobj,IMSRGobj.H,Chan1b,Chan2bD,dict6j,to;undo=true,OpeqH=true) + 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(binfo,HFobj,IMSRGobj.H,Chan1b,Chan2bD,dict6j,to;OpeqH=true) + 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(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) - else - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d9j,HOBs,dictMono,dict6j,Operators,MatOp,to) + write_vs_snt(binfo,HFobj,IMSRGobj,Operators,Chan1b,Chan2bD,valencespace) end - return nothing + + return IMSRGobj 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 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) + if @isdefined(magnusmethod); IMSRGobj.magnusmethod = magnusmethod;end + IMSRGobj.s[2] = IMSRGobj.dsmax println("parameters in $fn will be used.") return nothing end @@ -77,17 +98,18 @@ 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) 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 @@ -99,12 +121,12 @@ 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]) 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 @@ -127,7 +149,7 @@ 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 +187,7 @@ 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 @@ -176,14 +198,13 @@ 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; 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 @@ -194,12 +215,12 @@ function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) 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] @@ -210,8 +231,8 @@ function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) 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 @@ -228,11 +249,11 @@ function calc_Eta_atan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) #println("ch $ch nket ",length(kets)) for ik in idxs_cc i,j = kets[ik] - ni = sps[i].occ; nj = sps[j].occ - for ib =1:length(kets) + 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) @@ -264,7 +285,7 @@ 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])`` """ @@ -287,12 +308,23 @@ 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 + 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] @@ -305,78 +337,105 @@ 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>``` 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 ``={n,l,j,tz}` are hindered, but necessary for Pandya transformation. """ -function make_PandyaKets(emax,HFobj) +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 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]) + push!(kets,(a,b)) end end nchan += 1 - nket = length(kets) - if nket > 0 - if Tz == -2 # for addinv - push!(ns_addinv,[nchan,nket,nhh,nph]) + nket = length(kets) + if nket > 0 + if Tz == -2 # for addinv + 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 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}[] - dict_ch2ich = Dict{Int64,Int64}() + sorted_ns = NTuple{4,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 +function prep_nab_bar_matrices(HFobj::HamiltonianNormalOrdered,Chan2bD::chan2bD) + Chan2b = Chan2bD.Chan2b + MS = HFobj.modelspace; sps = MS.sps + nch = length(Chan2b) + 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) + 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] = 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 + """ + 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) """ -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) + 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 @@ -392,15 +451,15 @@ function prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD;rank_J=0,rank_T=0,parity=0 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) @@ -414,7 +473,7 @@ function prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD;rank_J=0,rank_T=0,parity=0 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 @@ -425,74 +484,67 @@ function prep_PandyaLookup(binfo,HFobj,Chan1b,Chan2bD;rank_J=0,rank_T=0,parity=0 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_u(ket[1],ket[2]) 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, - 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") + + + 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 - return tbme + 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, + vec_flat,idxdict_nth,Pandya3Channels) end -function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,PandyaObj,numbers_ch,dict6j,key6j,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) - ch_cc,nKets_cc,nhh,nph = numbers_ch - nph_kets = nhh + nph - hit_ph = 0 - tdict = dict6j[J_cc+1] - Dict_chidx_from_ketJ = Chan2bD.dict_ch_idx_from_ket - for ibra = 1:nKets_cc #ph_kets - bra_cc = tbc_cc.kets[ibra] + 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] 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 @@ -501,29 +553,24 @@ function DoPandyaTransformation(O,Obar_ph,tbc_cc,Chan2bD,HFobj,PandyaObj,numbers 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 + 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)) - 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] - 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,d6j_lj;def_mode=def_mode) + 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() @@ -534,89 +581,78 @@ 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 +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 - return count 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_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,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 * sqfac +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 +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 sort_d6j_lj(d6j) + ret = Dict{UInt64,Float64}() -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 + 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 $skey") + count += 1 + if count == 10;break;end + end + return ret end -function IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j, - core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,magnusmethod="split") +function IMSRGflow(binfo::basedat,HFobj::HamiltonianNormalOrdered,IMSRGobj::IMSRGobject,PandyaObj::PandyaObject,Chan1b::chan1b,Chan2bD,dictMono,d6j_lj, + core_generator,valence_generator,to;valenceflow=false,debugmode=0,maxstep=2000,Hsample=false,num_Hsample=50,modsample=4, + restart_from_files=String[]) Chan2b = Chan2bD.Chan2b - ncomm = IMSRGobj.Ncomm + ncomm = IMSRGobj.Ncomm s,ds = IMSRGobj.s smax = IMSRGobj.smax + dsmax = IMSRGobj.dsmax maxnormOmega=IMSRGobj.maxnormOmega + magnusmethod = IMSRGobj.magnusmethod eta_criterion = IMSRGobj.eta_criterion norms = zeros(Float64,4) H0 = IMSRGobj.H0 @@ -639,60 +675,161 @@ function IMSRGflow(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dictMono,dict6j else println("valence_generator=$valence_generator is not supported now");exit() end - end - set_dictMonopole!(dictMono,HFobj,Hs.twobody) - func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) + end + 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) + + ## 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) + + 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 sqrt(norms[3]^2+norms[4]^2) < eta_criterion;break;end - ds = min(ds,smax-s) - s += ds + ds = min(ds,smax-s) + 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 - NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) - elseif magnusmethod == "" || magnusmethod == "NS" + 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" 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,dict6j,PandyaObj,to) - ## IMSRGobj H(s+ds) updated - BCH_Transform(nOmega,H0,Hs,tmpOp,Nested,ncomm,norms,Chan1b,Chan2bD,HFobj,dictMono,dict6j,PandyaObj,to) + ## Calc. Omega(s+ds) + 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,d6j_lj,PandyaObj,to) - #debug_print(debugmode,Hs,nOmega,eta,"s+ds") set_dictMonopole!(dictMono,HFobj,IMSRGobj.H.twobody) func_Eta(HFobj,IMSRGobj,Chan2b,dictMono,norms) - print_flowstatus(istep,s,ncomm,norms,IMSRGobj) - if s >= smax;break;end + # 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, 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, 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 + end end - 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("") + + 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,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 + return nothing -end -function NewOmega(binfo,Omega,nOmega,HFobj,IMSRGobj,Chan2bD) +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, 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) + splitting = ifelse((magnusmethod!="" && magnusmethod!="split"),false,true) + 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,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,d6j_lj,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_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 + +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,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 @@ -706,31 +843,40 @@ 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) - if isdir("flowOmega") - if n_written==0 - rm.(glob("flowOmega/*bin")) - end - else - if n_written==0;run(`mkdir flowOmega`);end +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 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,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 @@ -740,6 +886,11 @@ function write_omega_bin(binfo,n_written,Omega) end write(io,Int64(nch)) write(io,dims) + for ch = 1:nch + for n = 1:3 + write(io,Int64(JPTzs[ch][n])) + end + end for ch = 1:nch dim = dims[ch] O2b = Omega.twobody[ch] @@ -750,6 +901,31 @@ function write_omega_bin(binfo,n_written,Omega) 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 $dim_nn") return nothing end @@ -758,10 +934,15 @@ end read written Omega file and update ```Op::Operator``` """ -function read_omega_bin!(binfo,nw,Op,verbose=false) +function read_omega_bin!(binfo::basedat,Chan2b::Vector{chan2b},nw::Int,Op::Operator,verbose=false;Oplabel="Omega",fn="") + aOp!(Op,0.0) pid = getpid() - fn = "flowOmega/Omega_$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) dim1b = read(io,Int64) for i = 1:dim1b for j=1:dim1b @@ -775,6 +956,7 @@ function read_omega_bin!(binfo,nw,Op,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] @@ -789,11 +971,12 @@ function read_omega_bin!(binfo,nw,Op,verbose=false) 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,d6j_lj,PandyaObj,maxnormOmega,to) 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::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 @@ -802,8 +985,8 @@ function GatherOmega(Omega,nOmega,gatherer,tmpOp,Nested,H0,Hs,ncomm,norms,Chan1b 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,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 @@ -832,9 +1015,8 @@ function Gethhph(kets,sps) idx_hhph = Int64[ ] 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 + occs = sps[p].occ[1] + sps[q].occ[1] + if occs != 0.0; push!(idx_hhph,idx);end end return idx_hhph end @@ -856,21 +1038,22 @@ 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=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]) 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] - 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 $filename is not found, the default parameters will be used.") return IMSRGobj @@ -881,16 +1064,16 @@ function init_IMSRGobject(HFobj;smax=500.0,dsmax=0.5,maxnormOmega=0.25,eta_crite end """ - flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,to) + flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,d6j_lj,dictMono,Operators,to) consistent IMSRG flow of scaler operators (Rp2) using written Omega """ -function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b,Chan2bD,dict_9j,HOBs,dictMono,dict6j,Operators,MatOp,to) +function flow_Operators(binfo,HFobj,IMSRGobj,PandyaObj,Chan1b::chan1b,Chan2bD,dWS,d6j_defbyrun,dictMono,Operators,MatOp,restart_from_files,to) effOperators = Operator[ ] for c_op in Operators if c_op=="Rp2" println("Operator:$c_op") - eOp = eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j,HOBs,dictMono,dict6j,MatOp,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 ") @@ -919,10 +1102,10 @@ 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 @@ -945,10 +1128,10 @@ 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) - p_sps[i].occ = sps[2*(i-1)+1].occ = cp - n_sps[i].occ = sps[2*i].occ = cn + 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 return nothing end @@ -971,10 +1154,10 @@ 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) - p_sps[i].occ = sps[2*(i-1)+1].occ = cp - n_sps[i].occ = sps[2*i].occ = cn + 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 return nothing end diff --git a/src/IMSRG.jl/valencespace.jl b/src/IMSRG.jl/valencespace.jl index 45ff95d7..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) @@ -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 @@ -89,32 +89,32 @@ 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) 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],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 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) - 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 @@ -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) @@ -144,18 +144,18 @@ function calc_Eta_smatan!(HFobj,IMSRGobj,Chan2b,dictMono,norms) 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 @@ -164,25 +164,25 @@ 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 - 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 =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 - 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] @@ -193,15 +193,15 @@ 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 + 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) @@ -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 @@ -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/NuclData.jl/amedata.jl b/src/NuclData.jl/amedata.jl index 0fd9bd07..9c81a16d 100644 --- a/src/NuclData.jl/amedata.jl +++ b/src/NuclData.jl/amedata.jl @@ -1,7125 +1,3590 @@ """ - 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::String` neutron seperation energy, Sn in keV +- `Snerr::String` +- `Qval::String` +- `Qerr::String` +""" +struct AMEdata + BE::Float64 + BEerr::Float64 + BETF::Bool + Sn::String + Snerr::String + Qval::String + Qerr::String +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"], -"Si26" => [ 7924.7083 , 0.0041 ,"D"], -"P26" => [ 7198 , 8 ,"E"], -"S26" => [ 6525 , 23 ,"E"], -"O27" => [ 6185 , 19 ,"E"], -"F27" => [ 6879.6662 , 4.4518 ,"D"], -"Ne27" => [ 7520.4151 , 3.3619 ,"D"], -"Na27" => [ 7956.9467 , 0.1380 ,"D"], -"Mg27" => [ 8263.8525 , 0.0018 ,"D"], -"Al27" => [ 8331.5533 , 0.0018 ,"D"], -"Si27" => [ 8124.3420 , 0.0040 ,"D"], -"P27" => [ 7661.0894 , 0.3334 ,"D"], -"S27" => [ 6960 , 15 ,"E"], -"O28" => [ 5988 , 25 ,"E"], -"F28" => [ 6626.8567 , 4.2981 ,"D"], -"Ne28" => [ 7388.3463 , 4.5024 ,"D"], -"Na28" => [ 7799.2644 , 0.3659 ,"D"], -"Mg28" => [ 8272.4531 , 0.0093 ,"D"], -"Al28" => [ 8309.8969 , 0.0018 ,"D"], -"Si28" => [ 8447.7445 , 0.0002 ,"D"], -"P28" => [ 7907.4842 , 0.0410 ,"D"], -"S28" => [ 7478.7911 , 5.7143 ,"D"], -"Cl28" => [ 6587 , 18 ,"E"], -"F29" => [ 6444.0314 , 18.1160 ,"D"], -"Ne29" => [ 7167.0673 , 5.1553 ,"D"], -"Na29" => [ 7682.1522 , 0.2530 ,"D"], -"Mg29" => [ 8113.5317 , 0.0119 ,"D"], -"Al29" => [ 8348.4647 , 0.0119 ,"D"], -"Si29" => [ 8448.6361 , 0.0002 ,"D"], -"P29" => [ 8251.2368 , 0.0124 ,"D"], -"S29" => [ 7746.3826 , 0.4497 ,"D"], -"Cl29" => [ 7129 , 7 ,"E"], -"Ar29" => [ 6276 , 15 ,"E"], -"F30" => [ 6205 , 17 ,"E"], -"Ne30" => [ 7034.5317 , 8.4417 ,"D"], -"Na30" => [ 7501.9685 , 0.1576 ,"D"], -"Mg30" => [ 8054.4250 , 0.0432 ,"D"], -"Al30" => [ 8261.1049 , 0.0645 ,"D"], -"Si30" => [ 8520.6549 , 0.0008 ,"D"], -"P30" => [ 8353.5064 , 0.0022 ,"D"], -"S30" => [ 8122.7081 , 0.0069 ,"D"], -"Cl30" => [ 7472.1698 , 0.7959 ,"D"], -"Ar30" => [ 6866 , 6 ,"E"], -"F31" => [ 6011 , 17 ,"E"], -"Ne31" => [ 6813.0902 , 8.5869 ,"D"], -"Na31" => [ 7398.6778 , 0.4507 ,"D"], -"Mg31" => [ 7869.1886 , 0.0992 ,"D"], -"Al31" => [ 8225.5180 , 0.0721 ,"D"], -"Si31" => [ 8458.2916 , 0.0014 ,"D"], -"P31" => [ 8481.1677 , 0.0002 ,"D"], -"S31" => [ 8281.8013 , 0.0074 ,"D"], -"Cl31" => [ 7869.2101 , 0.1112 ,"D"], -"Ar31" => [ 7252 , 6 ,"E"], -"K31" => [ 6487 , 10 ,"E"], -"Ne32" => [ 6671 , 16 ,"E"], -"Na32" => [ 7219.8815 , 1.1644 ,"D"], -"Mg32" => [ 7803.8411 , 0.1019 ,"D"], -"Al32" => [ 8100.3449 , 0.2241 ,"D"], -"Si32" => [ 8481.4690 , 0.0093 ,"D"], -"P32" => [ 8464.1203 , 0.0013 ,"D"], -"S32" => [ 8493.1301 , 0.0002 ,"D"], -"Cl32" => [ 8072.4058 , 0.0176 ,"D"], -"Ar32" => [ 7700.0089 , 0.0553 ,"D"], -"K32" => [ 6920 , 12 ,"E"], -"Ne33" => [ 6436 , 18 ,"E"], -"Na33" => [ 7089.9262 , 13.6337 ,"D"], -"Mg33" => [ 7636.4382 , 0.0807 ,"D"], -"Al33" => [ 8020.6172 , 0.2117 ,"D"], -"Si33" => [ 8361.0596 , 0.0212 ,"D"], -"P33" => [ 8513.8073 , 0.0330 ,"D"], -"S33" => [ 8497.6304 , 0.0002 ,"D"], -"Cl33" => [ 8304.7557 , 0.0118 ,"D"], -"Ar33" => [ 7928.9559 , 0.0121 ,"D"], -"K33" => [ 7392 , 6 ,"E"], -"Ca33" => [ 6657 , 12 ,"E"], -"Ne34" => [ 6287 , 15 ,"E"], -"Na34" => [ 6886.4377 , 17.6299 ,"D"], -"Mg34" => [ 7550.3919 , 0.2027 ,"D"], -"Al34" => [ 7860.3506 , 0.0619 ,"D"], -"Si34" => [ 8337.1659 , 0.0236 ,"D"], -"P34" => [ 8448.1856 , 0.0238 ,"D"], -"S34" => [ 8583.4986 , 0.0013 ,"D"], -"Cl34" => [ 8398.9706 , 0.0014 ,"D"], -"Ar34" => [ 8197.6724 , 0.0023 ,"D"], -"K34" => [ 7670 , 6 ,"E"], -"Ca34" => [ 7173 , 9 ,"E"], -"Na35" => [ 6745 , 19 ,"E"], -"Mg35" => [ 7356.2338 , 7.7048 ,"D"], -"Al35" => [ 7787.1243 , 0.2103 ,"D"], -"Si35" => [ 8169.5644 , 1.0245 ,"D"], -"P35" => [ 8446.2496 , 0.0533 ,"D"], -"S35" => [ 8537.8511 , 0.0012 ,"D"], -"Cl35" => [ 8520.2790 , 0.0010 ,"D"], -"Ar35" => [ 8327.4621 , 0.0194 ,"D"], -"K35" => [ 7965.8409 , 0.0146 ,"D"], -"Ca35" => [ 7476 , 6 ,"E"], -"Sc35" => [ 6828 , 11 ,"E"], -"Na36" => [ 6557 , 19 ,"E"], -"Mg36" => [ 7244.4202 , 19.1733 ,"D"], -"Al36" => [ 7623.5154 , 4.1529 ,"D"], -"Si36" => [ 8112.5199 , 1.9944 ,"D"], -"P36" => [ 8307.8692 , 0.3643 ,"D"], -"S36" => [ 8575.3900 , 0.0052 ,"D"], -"Cl36" => [ 8521.9322 , 0.0010 ,"D"], -"Ar36" => [ 8519.9096 , 0.0008 ,"D"], -"K36" => [ 8142.2233 , 0.0090 ,"D"], -"Ca36" => [ 7815.8799 , 1.1111 ,"D"], -"Sc36" => [ 7166 , 8 ,"E"], -"Na37" => [ 6403 , 19 ,"E"], -"Mg37" => [ 7055.1115 , 18.8905 ,"D"], -"Al37" => [ 7531.3160 , 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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" => [ 8460.1847 , 0.0901 ,"D"], -"Rb73" => [ 8305.0821 , 0.5588 ,"D"], -"Sr73" => [ 8102 , 5 ,"E"], -"Fe74" => [ 8076 , 7 ,"E"], -"Co74" => [ 8239 , 5 ,"E"], -"Ni74" => [ 8433 , 3 ,"E"], -"Cu74" => [ 8521.5633 , 0.0831 ,"D"], -"Zn74" => [ 8642.7547 , 0.0340 ,"D"], -"Ga74" => [ 8663.1676 , 0.0405 ,"D"], -"Ge74" => [ 8725.2011 , 0.0003 ,"D"], -"As74" => [ 8680.0020 , 0.0229 ,"D"], -"Se74" => [ 8687.7155 , 0.0003 ,"D"], -"Br74" => [ 8583.5615 , 0.0789 ,"D"], -"Kr74" => [ 8533.0390 , 0.0272 ,"D"], -"Rb74" => [ 8381.7123 , 0.0409 ,"D"], -"Sr74" => [ 8221 , 1 ,"E"], -"Fe75" => [ 7996 , 8 ,"E"], -"Co75" => [ 8197 , 5 ,"E"], -"Ni75" => [ 8369 , 3 ,"E"], -"Cu75" => [ 8495.0801 , 0.0096 ,"D"], -"Zn75" => [ 8592.4981 , 0.0261 ,"D"], -"Ga75" => [ 8660.7565 , 0.0089 ,"D"], -"Ge75" => [ 8695.6096 , 0.0007 ,"D"], -"As75" => [ 8700.8748 , 0.0118 ,"D"], -"Se75" => [ 8678.9139 , 0.0010 ,"D"], -"Br75" => [ 8627.6497 , 0.0571 ,"D"], -"Kr75" => [ 8553.4399 , 0.1081 ,"D"], -"Rb75" => [ 8448.2762 , 0.0157 ,"D"], 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8675.2193 , 0.0281 ,"D"], -"Sr83" => [ 8638.4076 , 0.0823 ,"D"], -"Y83" => [ 8573.6571 , 0.2245 ,"D"], -"Zr83" => [ 8488.3997 , 0.0775 ,"D"], -"Nb83" => [ 8378.9889 , 1.9528 ,"D"], -"Mo83" => [ 8234 , 5 ,"E"], -"Tc83" => [ 8043 , 6 ,"E"], -"Cu84" => [ 7965 , 6 ,"E"], -"Zn84" => [ 8171 , 5 ,"E"], -"Ga84" => [ 8307.5250 , 0.3549 ,"D"], -"Ge84" => [ 8465.5244 , 0.0377 ,"D"], -"As84" => [ 8547.9385 , 0.0377 ,"D"], -"Se84" => [ 8658.7935 , 0.0233 ,"D"], -"Br84" => [ 8671.3294 , 0.3063 ,"D"], -"Kr84" => [ 8717.4473 , 0.0003 ,"D"], -"Rb84" => [ 8676.2244 , 0.0261 ,"D"], -"Sr84" => [ 8677.5132 , 0.0148 ,"D"], -"Y84" => [ 8587.7812 , 0.0512 ,"D"], -"Zr84" => [ 8549.0301 , 0.0655 ,"D"], -"Nb84" => [ 8417.9563 , 0.0048 ,"D"], -"Mo84" => [ 8325 , 4 ,"E"], -"Tc84" => [ 8120 , 5 ,"E"], -"Zn85" => [ 8090 , 6 ,"E"], -"Ga85" => [ 8253.5687 , 0.4384 ,"D"], -"Ge85" => [ 8401.7689 , 0.0439 ,"D"], -"As85" => [ 8510.9851 , 0.0362 ,"D"], -"Se85" => [ 8610.3045 , 0.0307 ,"D"], -"Br85" => [ 8673.5926 , 0.0362 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8435.2799 , 0.0419 ,"D"], -"Br89" => [ 8530.7802 , 0.0367 ,"D"], -"Kr89" => [ 8614.8158 , 0.0241 ,"D"], -"Rb89" => [ 8664.1895 , 0.0610 ,"D"], -"Sr89" => [ 8705.9230 , 0.0011 ,"D"], -"Y89" => [ 8714.0110 , 0.0038 ,"D"], -"Zr89" => [ 8673.3865 , 0.0312 ,"D"], -"Nb89" => [ 8616.8184 , 0.2655 ,"D"], -"Mo89" => [ 8544.9851 , 0.0440 ,"D"], -"Tc89" => [ 8450.5758 , 0.0429 ,"D"], -"Ru89" => [ 8340.3760 , 0.2721 ,"D"], -"Rh89" => [ 8189 , 4 ,"E"], -"Ge90" => [ 8109 , 6 ,"E"], -"As90" => [ 8240 , 4 ,"E"], -"Se90" => [ 8395.7672 , 3.6639 ,"D"], -"Br90" => [ 8478.1865 , 0.0373 ,"D"], -"Kr90" => [ 8591.2599 , 0.0207 ,"D"], -"Rb90" => [ 8631.5262 , 0.0717 ,"D"], -"Sr90" => [ 8696.0043 , 0.0161 ,"D"], -"Y90" => [ 8693.3778 , 0.0039 ,"D"], -"Zr90" => [ 8709.9699 , 0.0013 ,"D"], -"Nb90" => [ 8633.3770 , 0.0369 ,"D"], -"Mo90" => [ 8597.0285 , 0.0385 ,"D"], -"Tc90" => [ 8483.3600 , 0.0114 ,"D"], -"Ru90" => [ 8409.7684 , 0.0414 ,"D"], -"Rh90" => [ 8254 , 2 ,"E"], -"Pd90" => [ 8113 , 4 ,"E"], -"As91" => [ 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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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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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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" => [ 7591.0016 , 0.0628 ,"D"], -"Am230" => [ 7562 , 1 ,"E"], -"Rn231" => [ 7579 , 1 ,"E"], -"Fr231" => [ 7594.5009 , 0.0335 ,"D"], -"Ra231" => [ 7607.8418 , 0.0492 ,"D"], -"Ac231" => [ 7615.0768 , 0.0565 ,"D"], -"Th231" => [ 7620.1188 , 0.0053 ,"D"], -"Pa231" => [ 7618.4267 , 0.0077 ,"D"], -"U231" => [ 7613.3879 , 0.0116 ,"D"], -"Np231" => [ 7602.1321 , 0.2214 ,"D"], -"Pu231" => [ 7587.1224 , 0.0955 ,"D"], -"Am231" => [ 7566 , 1 ,"E"], -"Cm231" => [ 7542 , 1 ,"E"], -"Fr232" => [ 7579.3481 , 0.0602 ,"D"], -"Ra232" => [ 7600.0099 , 0.0394 ,"D"], -"Ac232" => [ 7602.4245 , 0.0562 ,"D"], -"Th232" => [ 7615.0338 , 0.0061 ,"D"], -"Pa232" => [ 7609.5072 , 0.0330 ,"D"], -"U232" => [ 7611.8984 , 0.0078 ,"D"], -"Np232" => [ 7597 , 0 ,"E"], -"Pu232" => [ 7588.9839 , 0.0728 ,"D"], -"Am232" => [ 7564 , 1 ,"E"], -"Cm232" => [ 7548 , 1 ,"E"], -"Fr233" => [ 7569.2398 , 0.0840 ,"D"], -"Ra233" => [ 7585.5644 , 0.0369 ,"D"], -"Ac233" => [ 7595.1939 , 0.0560 ,"D"], -"Th233" => [ 7602.8937 , 0.0061 ,"D"], 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,"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","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] => 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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"), 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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,"*","","*",""), +"Ne32" => AMEdata(6671,16,false,"2254#","569#","18359#","504#"), [10,22] => AMEdata(6671,16,false,"2254#","569#","18359#","504#"), +"Na32" => AMEdata(7219.8815,1.1644,true,"1677.1979","39.7934","19469.0523","37.4021"), [11,21] => AMEdata(7219.8815,1.1644,true,"1677.1979","39.7934","19469.0523","37.4021"), +"Mg32" => AMEdata(7803.8411,0.1019,true,"5778.0669","4.4809","10270.4677","7.8787"), [12,20] => AMEdata(7803.8411,0.1019,true,"5778.0669","4.4809","10270.4677","7.8787"), +"Al32" => AMEdata(8100.3449,0.2241,true,"4219.9777","7.5128","12978.3208","7.1787"), [13,19] => AMEdata(8100.3449,0.2241,true,"4219.9777","7.5128","12978.3208","7.1787"), +"Si32" => AMEdata(8481.4690,0.0093,true,"9199.9699","0.3012","227.1872","0.3008"), [14,18] => AMEdata(8481.4690,0.0093,true,"9199.9699","0.3012","227.1872","0.3008"), +"P32" => AMEdata(8464.1203,0.0013,true,"7935.6500","0.0400","1710.6608","0.0400"), [15,17] => AMEdata(8464.1203,0.0013,true,"7935.6500","0.0400","1710.6608","0.0400"), +"S32" => 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"), +"Cl37" => AMEdata(8570.2816,0.0014,true,"10310.8617","0.0640","-813.8729","0.2000"), [17,20] => AMEdata(8570.2816,0.0014,true,"10310.8617","0.0640","-813.8729","0.2000"), +"Ar37" => AMEdata(8527.1406,0.0056,true,"8787.4546","0.2084","-6147.4775","0.2270"), [18,19] => AMEdata(8527.1406,0.0056,true,"8787.4546","0.2084","-6147.4775","0.2270"), +"K37" => AMEdata(8339.8480,0.0025,true,"15454.3377","0.3381","-11664.1314","0.6412"), [19,18] => AMEdata(8339.8480,0.0025,true,"15454.3377","0.3381","-11664.1314","0.6412"), +"Ca37" => AMEdata(8003.4567,0.0171,true,"14756.2218","40.0050","-16916#","300#"), [20,17] => AMEdata(8003.4567,0.0171,true,"14756.2218","40.0050","-16916#","300#"), +"Sc37" => AMEdata(7525,8,false,"20442#","424#","-21390#","500#"), [21,16] => AMEdata(7525,8,false,"20442#","424#","-21390#","500#"), +"Ti37" => AMEdata(6926,11,false,"*","","*",""), [22,15] => AMEdata(6926,11,false,"*","","*",""), +"Na38" => AMEdata(6216,19,false,"-700#","200#","27831#","875#"), [11,27] => AMEdata(6216,19,false,"-700#","200#","27831#","875#"), +"Mg38" => AMEdata(6928,13,false,"2209#","861#","17604#","525#"), [12,26] => AMEdata(6928,13,false,"2209#","861#","17604#","525#"), +"Al38" => AMEdata(7370,4,false,"1411#","234#","20640#","183#"), [13,25] => AMEdata(7370,4,false,"1411#","234#","20640#","183#"), +"Si38" => AMEdata(7892.8297,2.7577,true,"5670.1051","154.7067","10451.2656","127.4736"), [14,24] => AMEdata(7892.8297,2.7577,true,"5670.1051","154.7067","10451.2656","127.4736"), +"P38" => AMEdata(8147.2749,1.9100,true,"3696.8704","81.9022","12239.6512","72.9340"), [15,23] => AMEdata(8147.2749,1.9100,true,"3696.8704","81.9022","12239.6512","72.9340"), +"S38" => AMEdata(8448.7829,0.1887,true,"8036.1081","7.1745","2936.9000","7.1714"), [16,22] => AMEdata(8448.7829,0.1887,true,"8036.1081","7.1745","2936.9000","7.1714"), +"Cl38" => AMEdata(8505.4817,0.0026,true,"6107.8823","0.0832","4916.7109","0.2182"), [17,21] => AMEdata(8505.4817,0.0026,true,"6107.8823","0.0832","4916.7109","0.2182"), +"Ar38" => AMEdata(8614.2807,0.0051,true,"11838.4660","0.2841","-5914.0671","0.0448"), [18,20] => AMEdata(8614.2807,0.0051,true,"11838.4660","0.2841","-5914.0671","0.0448"), +"K38" => AMEdata(8438.0593,0.0051,true,"12071.8765","0.2167","-6742.2563","0.0626"), [19,19] => AMEdata(8438.0593,0.0051,true,"12071.8765","0.2167","-6742.2563","0.0626"), +"Ca38" => AMEdata(8240.0434,0.0051,true,"16993.7515","0.6634","-17809#","200#"), [20,18] => AMEdata(8240.0434,0.0051,true,"16993.7515","0.6634","-17809#","200#"), +"Sc38" => AMEdata(7751,5,false,"16101#","361#","-15619#","361#"), [21,17] => AMEdata(7751,5,false,"16101#","361#","-15619#","361#"), +"Ti38" => AMEdata(7319,8,false,"21871#","500#","*",""), [22,16] => AMEdata(7319,8,false,"21871#","500#","*",""), +"Na39" => AMEdata(6056,19,false,"-0#","200#","27201#","903#"), [11,28] => AMEdata(6056,19,false,"-0#","200#","27201#","903#"), +"Mg39" => 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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"), 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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] => 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=> 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" => 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AMEdata(8534.6735,0.1042,true,"9418.4338","10.7298","-3504.3127","10.8442"), +"Pd96" => AMEdata(8490.0207,0.0437,true,"14288.8247","5.1708","-11671.7741","90.1814"), [46,50] => AMEdata(8490.0207,0.0437,true,"14288.8247","5.1708","-11671.7741","90.1814"), +"Ag96" => AMEdata(8360.2903,0.9384,true,"12677#","410#","-8940#","400#"), [47,49] => AMEdata(8360.2903,0.9384,true,"12677#","410#","-8940#","400#"), +"Cd96" => AMEdata(8259,4,false,"16587#","699#","-17482#","647#"), [48,48] => AMEdata(8259,4,false,"16587#","699#","-17482#","647#"), +"In96" => AMEdata(8069,5,false,"*","","*",""), [49,47] => AMEdata(8069,5,false,"*","","*",""), +"Br97" => AMEdata(8140,4,false,"3862#","500#","13423#","420#"), [35,62] => AMEdata(8140,4,false,"3862#","500#","13423#","420#"), +"Kr97" => AMEdata(8269.8645,1.3444,true,"2413.1350","131.8263","11095.6460","130.4232"), [36,61] => AMEdata(8269.8645,1.3444,true,"2413.1350","131.8263","11095.6460","130.4232"), +"Rb97" => AMEdata(8376.1872,0.0197,true,"5236.1117","3.8585","10061.5295","3.8872"), [37,60] => AMEdata(8376.1872,0.0197,true,"5236.1117","3.8585","10061.5295","3.8872"), +"Sr97" => AMEdata(8471.8489,0.0349,true,"3733.7442","9.1176","7534.7807","7.5131"), [38,59] => AMEdata(8471.8489,0.0349,true,"3733.7442","9.1176","7534.7807","7.5131"), +"Y97" => AMEdata(8541.4616,0.0692,true,"5856.7869","9.0484","6821.2382","6.7068"), [39,58] => AMEdata(8541.4616,0.0692,true,"5856.7869","9.0484","6821.2382","6.7068"), +"Zr97" => AMEdata(8603.7182,0.0013,true,"5569.1510","0.0400","2666.1038","4.2435"), [40,57] => AMEdata(8603.7182,0.0013,true,"5569.1510","0.0400","2666.1038","4.2435"), +"Nb97" => AMEdata(8623.1384,0.0438,true,"8071.2844","4.2445","1941.9038","4.2435"), [41,56] => AMEdata(8623.1384,0.0438,true,"8071.2844","4.2445","1941.9038","4.2435"), +"Mo97" => AMEdata(8635.0926,0.0017,true,"6821.1292","0.1630","-320.2640","4.1169"), [42,55] => AMEdata(8635.0926,0.0017,true,"6821.1292","0.1630","-320.2640","4.1169"), +"Tc97" => AMEdata(8623.7254,0.0425,true,"9474.1063","6.5892","-1103.8722","4.9563"), [43,54] => AMEdata(8623.7254,0.0425,true,"9474.1063","6.5892","-1103.8722","4.9563"), +"Ru97" => AMEdata(8604.2799,0.0285,true,"8111.4972","2.7574","-3523.0000","35.3553"), [44,53] => AMEdata(8604.2799,0.0285,true,"8111.4972","2.7574","-3523.0000","35.3553"), +"Rh97" => AMEdata(8559.8949,0.3656,true,"10981.1501","36.8457","-4791.7118","35.7924"), [45,52] => AMEdata(8559.8949,0.3656,true,"10981.1501","36.8457","-4791.7118","35.7924"), +"Pd97" => AMEdata(8502.4303,0.0499,true,"9693.7510","6.4073","-6901.8255","12.9558"), [46,51] => AMEdata(8502.4303,0.0499,true,"9693.7510","6.4073","-6901.8255","12.9558"), +"Ag97" => AMEdata(8423.2121,0.1239,true,"14463.6996","90.8817","-10170.0000","420.0000"), [47,50] => AMEdata(8423.2121,0.1239,true,"14463.6996","90.8817","-10170.0000","420.0000"), +"Cd97" => AMEdata(8310.3013,4.3317,true,"13234#","587#","-13344#","580#"), [48,49] => AMEdata(8310.3013,4.3317,true,"13234#","587#","-13344#","580#"), +"In97" => AMEdata(8165,4,false,"17371#","641#","*",""), [49,48] => AMEdata(8165,4,false,"17371#","641#","*",""), +"Br98" => AMEdata(8078,4,false,"2121#","565#","16070#","500#"), [35,63] => AMEdata(8078,4,false,"2121#","565#","16070#","500#"), +"Kr98" => AMEdata(8234,3,false,"4768#","327#","10249#","300#"), [36,62] => AMEdata(8234,3,false,"4768#","327#","10249#","300#"), +"Rb98" => AMEdata(8330.7294,0.1641,true,"3921.3260","16.1958","12053.2361","16.4029"), [37,61] => AMEdata(8330.7294,0.1641,true,"3921.3260","16.1958","12053.2361","16.4029"), +"Sr98" => AMEdata(8445.7385,0.0329,true,"5913.0325","4.6757","5866.3591","8.5504"), [38,60] => AMEdata(8445.7385,0.0329,true,"5913.0325","4.6757","5866.3591","8.5504"), +"Y98" => AMEdata(8497.6162,0.0808,true,"4244.6109","10.3764","8993.0098","11.5755"), [39,59] => AMEdata(8497.6162,0.0808,true,"4244.6109","10.3764","8993.0098","11.5755"), +"Zr98" => AMEdata(8581.3984,0.0862,true,"6416.3826","8.4440","2242.8547","9.8134"), [40,58] => AMEdata(8581.3984,0.0862,true,"6416.3826","8.4440","2242.8547","9.8134"), +"Nb98" => AMEdata(8596.3016,0.0510,true,"5993.1336","6.5580","4591.3681","5.0032"), [41,57] => AMEdata(8596.3016,0.0510,true,"5993.1336","6.5580","4591.3681","5.0032"), +"Mo98" => AMEdata(8635.1691,0.0018,true,"8642.5979","0.0647","-1683.7664","3.3768"), [42,56] => AMEdata(8635.1691,0.0018,true,"8642.5979","0.0647","-1683.7664","3.3768"), +"Tc98" => AMEdata(8610.0047,0.0345,true,"7279.0955","5.3244","1792.6575","7.1568"), [43,55] => AMEdata(8610.0047,0.0345,true,"7279.0955","5.3244","1792.6575","7.1568"), +"Ru98" => AMEdata(8620.3140,0.0659,true,"10175.6252","7.0282","-5049.6529","10.0000"), [44,54] => AMEdata(8620.3140,0.0659,true,"10175.6252","7.0282","-5049.6529","10.0000"), +"Rh98" => AMEdata(8560.8038,0.1215,true,"8648.9723","37.4085","-1854.2331","12.8161"), [45,53] => AMEdata(8560.8038,0.1215,true,"8648.9723","37.4085","-1854.2331","12.8161"), +"Pd98" => AMEdata(8533.8999,0.0484,true,"11586.4510","6.7786","-8254.5607","33.0975"), [46,52] => AMEdata(8533.8999,0.0484,true,"11586.4510","6.7786","-8254.5607","33.0975"), +"Ag98" => AMEdata(8441.6866,0.3358,true,"10233.7158","35.0325","-5430.0000","40.0000"), [47,51] => AMEdata(8441.6866,0.3358,true,"10233.7158","35.0325","-5430.0000","40.0000"), +"Cd98" => AMEdata(8378.2953,0.5285,true,"14973.7158","423.3524","-13730#","300#"), [48,50] => AMEdata(8378.2953,0.5285,true,"14973.7158","423.3524","-13730#","300#"), +"In98" => AMEdata(8230,3,false,"14588#","503#","*",""), [49,49] => AMEdata(8230,3,false,"14588#","503#","*",""), +"Kr99" => AMEdata(8175,4,false,"2351#","500#","12721#","400#"), [36,63] => AMEdata(8175,4,false,"2351#","500#","12721#","400#"), +"Rb99" => AMEdata(8295.3010,0.0407,true,"4823.3157","16.5800","11397.3767","6.2201"), [37,62] => AMEdata(8295.3010,0.0407,true,"4823.3157","16.5800","11397.3767","6.2201"), +"Sr99" => AMEdata(8402.5235,0.0479,true,"4167.4563","5.7313","8125.2037","8.1353"), [38,61] => AMEdata(8402.5235,0.0479,true,"4167.4563","5.7313","8125.2037","8.1353"), +"Y99" => AMEdata(8476.6938,0.0668,true,"6426.3009","10.3165","6972.9398","12.4082"), [39,60] => AMEdata(8476.6938,0.0668,true,"6426.3009","10.3165","6972.9398","12.4082"), +"Zr99" => AMEdata(8539.2250,0.1061,true,"4406.2308","13.4731","4718.6736","15.9474"), [40,59] => AMEdata(8539.2250,0.1061,true,"4406.2308","13.4731","4718.6736","15.9474"), +"Nb99" => AMEdata(8578.9859,0.1213,true,"6882.0497","13.0040","3634.7623","12.0059"), [41,58] => AMEdata(8578.9859,0.1213,true,"6882.0497","13.0040","3634.7623","12.0059"), +"Mo99" => AMEdata(8607.7982,0.0023,true,"5925.4439","0.1497","1357.7631","0.8905"), [42,57] => AMEdata(8607.7982,0.0023,true,"5925.4439","0.1497","1357.7631","0.8905"), +"Tc99" => AMEdata(8613.6105,0.0092,true,"8966.9734","3.3570","297.5156","0.9453"), [43,56] => AMEdata(8613.6105,0.0092,true,"8966.9734","3.3570","297.5156","0.9453"), +"Ru99" => AMEdata(8608.7132,0.0035,true,"7471.8315","6.4715","-2040.8632","19.4529"), [44,55] => AMEdata(8608.7132,0.0035,true,"7471.8315","6.4715","-2040.8632","19.4529"), +"Rh99" => AMEdata(8580.1959,0.1965,true,"10480.6212","22.8055","-3401.6603","18.9153"), [45,54] => AMEdata(8580.1959,0.1965,true,"10480.6212","22.8055","-3401.6603","18.9153"), +"Pd99" => AMEdata(8537.9332,0.0516,true,"8933.1940","6.9691","-5470.3785","8.0829"), [46,53] => AMEdata(8537.9332,0.0516,true,"8933.1940","6.9691","-5470.3785","8.0829"), +"Ag99" => AMEdata(8474.7744,0.0633,true,"11717.3762","33.4984","-6781.3511","6.4622"), [47,52] => AMEdata(8474.7744,0.0633,true,"11717.3762","33.4984","-6781.3511","6.4622"), +"Cd99" => AMEdata(8398.3734,0.0160,true,"10366.0252","51.8208","-8555#","298#"), [48,51] => AMEdata(8398.3734,0.0160,true,"10366.0252","51.8208","-8555#","298#"), +"In99" => AMEdata(8304,3,false,"15541#","426#","-13400#","500#"), [49,50] => AMEdata(8304,3,false,"15541#","426#","-13400#","500#"), +"Sn99" => AMEdata(8161,6,false,"*","","*",""), [50,49] => AMEdata(8161,6,false,"*","","*",""), +"Kr100" => AMEdata(8134,4,false,"4141#","565#","11796#","400#"), [36,64] => AMEdata(8134,4,false,"4141#","565#","11796#","400#"), +"Rb100" => AMEdata(8244.5085,0.1312,true,"3216.0521","13.7291","13551.6204","14.8355"), [37,63] => AMEdata(8244.5085,0.1312,true,"3216.0521","13.7291","13551.6204","14.8355"), +"Sr100" => AMEdata(8372.2012,0.0692,true,"5370.2959","8.3838","7503.7365","13.1453"), [38,62] => AMEdata(8372.2012,0.0692,true,"5370.2959","8.3838","7503.7365","13.1453"), +"Y100" => AMEdata(8439.4151,0.1118,true,"4748.8287","12.9879","9051.4949","13.8293"), [39,61] => AMEdata(8439.4151,0.1118,true,"4748.8287","12.9879","9051.4949","13.8293"), +"Zr100" => AMEdata(8522.1066,0.0814,true,"6827.3838","13.2863","3418.5098","11.3976"), [40,60] => AMEdata(8522.1066,0.0814,true,"6827.3838","13.2863","3418.5098","11.3976"), +"Nb100" => AMEdata(8548.4683,0.0798,true,"5527.2200","14.4120","6401.7829","7.9817"), [41,59] => AMEdata(8548.4683,0.0798,true,"5527.2200","14.4120","6401.7829","7.9817"), +"Mo100" => AMEdata(8604.6626,0.0030,true,"8294.2406","0.3756","-172.0776","1.3704"), [42,58] => AMEdata(8604.6626,0.0030,true,"8294.2406","0.3756","-172.0776","1.3704"), +"Tc100" => AMEdata(8595.1184,0.0135,true,"6764.4000","1.0000","3206.4401","1.3760"), [43,57] => AMEdata(8595.1184,0.0135,true,"6764.4000","1.0000","3206.4401","1.3760"), +"Ru100" => AMEdata(8619.3593,0.0034,true,"9673.3245","0.0257","-3636.2612","18.1231"), [44,56] => AMEdata(8619.3593,0.0034,true,"9673.3245","0.0257","-3636.2612","18.1231"), +"Rh100" => AMEdata(8575.1732,0.1813,true,"8077.9264","26.5862","-378.4577","25.2879"), [45,55] => AMEdata(8575.1732,0.1813,true,"8077.9264","26.5862","-378.4577","25.2879"), +"Pd100" => AMEdata(8563.5652,0.1764,true,"11101.1290","18.3610","-7074.7030","18.3319"), [46,54] => AMEdata(8563.5652,0.1764,true,"11101.1290","18.3610","-7074.7030","18.3319"), +"Ag100" => AMEdata(8484.9947,0.0500,true,"9496.8046","8.0156","-3943.3740","5.2735"), [47,53] => AMEdata(8484.9947,0.0500,true,"9496.8046","8.0156","-3943.3740","5.2735"), +"Cd100" => AMEdata(8437.7375,0.0168,true,"12334.7816","2.3063","-10016.4492","2.7945"), [48,52] => AMEdata(8437.7375,0.0168,true,"12334.7816","2.3063","-10016.4492","2.7945"), +"In100" => AMEdata(8329.7495,0.0224,true,"10873#","298#","-7030.0000","240.0000"), [49,51] => AMEdata(8329.7495,0.0224,true,"10873#","298#","-7030.0000","240.0000"), +"Sn100" => AMEdata(8251.6260,2.4001,true,"17243#","630#","*",""), [50,50] => AMEdata(8251.6260,2.4001,true,"17243#","630#","*",""), +"Kr101" => AMEdata(8075,5,false,"2181#","640#","13987#","501#"), [36,65] => AMEdata(8075,5,false,"2181#","640#","13987#","501#"), +"Rb101" => AMEdata(8206.1753,0.2029,true,"4372.8514","24.3351","12757.4969","22.1781"), [37,64] => AMEdata(8206.1753,0.2029,true,"4372.8514","24.3351","12757.4969","22.1781"), +"Sr101" => AMEdata(8324.7411,0.0840,true,"3578.7279","10.9437","9729.8721","11.0473"), [38,63] => AMEdata(8324.7411,0.0840,true,"3578.7279","10.9437","9729.8721","11.0473"), +"Y101" => AMEdata(8413.3305,0.0701,true,"5804.8636","13.2312","8106.2003","10.9331"), [39,62] => AMEdata(8413.3305,0.0701,true,"5804.8636","13.2312","8106.2003","10.9331"), +"Zr101" => AMEdata(8485.8439,0.0825,true,"4859.5690","11.6498","5730.5011","9.1366"), [40,61] => AMEdata(8485.8439,0.0825,true,"4859.5690","11.6498","5730.5011","9.1366"), +"Nb101" => AMEdata(8534.8355,0.0371,true,"7171.5602","8.8130","4628.4637","3.7378"), [41,60] => AMEdata(8534.8355,0.0371,true,"7171.5602","8.8130","4628.4637","3.7378"), +"Mo101" => 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" => AMEdata(8324.4313,0.9814,true,"12700.5893","316.2653","-13835#","412#"), [50,52] => AMEdata(8324.4313,0.9814,true,"12700.5893","316.2653","-13835#","412#"), +"Sb102" => AMEdata(8181,4,false,"*","","*",""), [51,51] => AMEdata(8181,4,false,"*","","*",""), +"Rb103" => AMEdata(8112,4,false,"3979#","408#","14120#","447#"), [37,66] => AMEdata(8112,4,false,"3979#","408#","14120#","447#"), +"Sr103" => AMEdata(8242,2,false,"3192#","211#","11177#","201#"), [38,65] => AMEdata(8242,2,false,"3192#","211#","11177#","201#"), +"Y103" => AMEdata(8342.6336,0.1088,true,"5355.7103","11.8739","9351.9600","14.5130"), [39,64] => AMEdata(8342.6336,0.1088,true,"5355.7103","11.8739","9351.9600","14.5130"), +"Zr103" => AMEdata(8425.8337,0.0895,true,"4298.8847","12.7169","7219.6740","10.0270"), [40,63] => AMEdata(8425.8337,0.0895,true,"4298.8847","12.7169","7219.6740","10.0270"), +"Nb103" => AMEdata(8488.3320,0.0382,true,"6801.7207","4.6675","5925.6639","10.0270"), [41,62] => 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] => AMEdata(8206,3,false,"4551#","361#","10320#","361#"), +"Y104" => AMEdata(8298,2,false,"3694#","201#","11638#","200#"), [39,65] => AMEdata(8298,2,false,"3694#","201#","11638#","200#"), +"Zr104" => AMEdata(8402.3159,0.0896,true,"5979.9844","13.1076","6093.3367","9.4851"), [40,64] => AMEdata(8402.3159,0.0896,true,"5979.9844","13.1076","6093.3367","9.4851"), +"Nb104" => AMEdata(8453.3832,0.0172,true,"4853.6471","4.3202","8532.7512","9.0879"), [41,63] => AMEdata(8453.3832,0.0172,true,"4853.6471","4.3202","8532.7512","9.0879"), +"Mo104" => AMEdata(8527.9063,0.0857,true,"7460.7344","12.8231","2155.2212","24.1665"), [42,62] => AMEdata(8527.9063,0.0857,true,"7460.7344","12.8231","2155.2212","24.1665"), +"Tc104" => AMEdata(8541.1070,0.2393,true,"5966.3668","26.6806","5596.7945","24.9370"), [43,61] => AMEdata(8541.1070,0.2393,true,"5966.3668","26.6806","5596.7945","24.9370"), +"Ru104" => AMEdata(8587.3998,0.0240,true,"8899.9139","2.4916","-1136.4195","3.3643"), [44,60] => 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"), +"Mo105" => AMEdata(8494.8630,0.0862,true,"5058.3580","12.7030","4955.5157","35.0307"), [42,63] => AMEdata(8494.8630,0.0862,true,"5058.3580","12.7030","4955.5157","35.0307"), +"Tc105" => AMEdata(8534.6074,0.3358,true,"7858.6525","43.1423","3648.2396","35.2787"), [43,62] => AMEdata(8534.6074,0.3358,true,"7858.6525","43.1423","3648.2396","35.2787"), +"Ru105" => AMEdata(8561.9016,0.0238,true,"5910.0975","0.1118","1916.7271","2.8508"), [44,61] => AMEdata(8561.9016,0.0238,true,"5910.0975","0.1118","1916.7271","2.8508"), +"Rh105" => AMEdata(8572.7053,0.0238,true,"8963.2442","3.3884","566.6347","2.3459"), [45,60] => AMEdata(8572.7053,0.0238,true,"8963.2442","3.3884","566.6347","2.3459"), +"Pd105" => AMEdata(8570.6509,0.0108,true,"7094.1000","0.7000","-1347.0564","4.6695"), [46,59] => AMEdata(8570.6509,0.0108,true,"7094.1000","0.7000","-1347.0564","4.6695"), +"Ag105" => AMEdata(8550.3708,0.0433,true,"10025.6965","6.1883","-2736.9989","4.3618"), [47,58] => AMEdata(8550.3708,0.0433,true,"10025.6965","6.1883","-2736.9989","4.3618"), +"Cd105" => AMEdata(8516.8532,0.0133,true,"8436.7762","2.1762","-4693.2673","10.3405"), [48,57] => AMEdata(8516.8532,0.0133,true,"8436.7762","2.1762","-4693.2673","10.3405"), +"In105" => AMEdata(8464.7045,0.0976,true,"11529.2255","11.7619","-6302.5807","10.9891"), [49,56] => AMEdata(8464.7045,0.0976,true,"11529.2255","11.7619","-6302.5807","10.9891"), +"Sn105" => AMEdata(8397.2290,0.0378,true,"9782.2623","6.9839","-9322.5103","22.1849"), [50,55] => AMEdata(8397.2290,0.0378,true,"9782.2623","6.9839","-9322.5103","22.1849"), +"Sb105" => AMEdata(8300.9923,0.2079,true,"12792#","104#","-11203.9825","300.8126"), [51,54] => AMEdata(8300.9923,0.2079,true,"12792#","104#","-11203.9825","300.8126"), +"Te105" => AMEdata(8186.8368,2.8573,true,"11255.9961","436.9069","*",""), [52,53] => AMEdata(8186.8368,2.8573,true,"11255.9961","436.9069","*",""), +"Sr106" => AMEdata(8114,6,false,"4181#","781#","11490#","781#"), [38,68] => AMEdata(8114,6,false,"4181#","781#","11490#","781#"), +"Y106" => AMEdata(8215,5,false,"3292#","640#","12959#","539#"), [39,67] => AMEdata(8215,5,false,"3292#","640#","12959#","539#"), +"Zr106" => AMEdata(8330,2,false,"5362#","201#","7453#","200#"), [40,66] => AMEdata(8330,2,false,"5362#","201#","7453#","200#"), +"Nb106" => AMEdata(8393.2657,0.0134,true,"4358.4497","4.2647","9925.3249","9.2388"), [41,65] => AMEdata(8393.2657,0.0134,true,"4358.4497","4.2647","9925.3249","9.2388"), +"Mo106" => AMEdata(8479.5202,0.0861,true,"6868.5336","12.8574","3648.2494","15.2778"), [42,64] => AMEdata(8479.5202,0.0861,true,"6868.5336","12.8574","3648.2494","15.2778"), +"Tc106" => AMEdata(8506.5570,0.1156,true,"5561.2672","37.3008","6547.0000","11.0000"), [43,63] => AMEdata(8506.5570,0.1156,true,"5561.2672","37.3008","6547.0000","11.0000"), +"Ru106" => AMEdata(8560.9406,0.0509,true,"8460.0277","5.4773","39.4038","0.2121"), [44,62] => AMEdata(8560.9406,0.0509,true,"8460.0277","5.4773","39.4038","0.2121"), 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AMEdata(7438,2,false,"*","","*",""), +"Np245" => AMEdata(7506,1,false,"5461#","224#","2672#","201#"), [93,152] => AMEdata(7506,1,false,"5461#","224#","2672#","201#"), +"Pu245" => AMEdata(7513.2822,0.0556,true,"4699.1662","13.4164","1277.7559","13.7334"), [94,151] => AMEdata(7513.2822,0.0556,true,"4699.1662","13.4164","1277.7559","13.7334"), +"Am245" => AMEdata(7515.3043,0.0077,true,"6050.0363","1.9027","895.8929","1.5491"), [95,150] => AMEdata(7515.3043,0.0077,true,"6050.0363","1.9027","895.8929","1.5491"), +"Cm245" => AMEdata(7515.7677,0.0047,true,"5518.6292","0.4913","-809.2519","1.4964"), [96,149] => AMEdata(7515.7677,0.0047,true,"5518.6292","0.4913","-809.2519","1.4964"), +"Bk245" => AMEdata(7509.2714,0.0073,true,"6971.3675","14.4242","-1571.3755","2.5861"), [97,148] => AMEdata(7509.2714,0.0073,true,"6971.3675","14.4242","-1571.3755","2.5861"), +"Cf245" => AMEdata(7499.6644,0.0099,true,"6164.2629","3.3088","-2930#","165#"), [98,147] => AMEdata(7499.6644,0.0099,true,"6164.2629","3.3088","-2930#","165#"), +"Es245" => AMEdata(7485,1,false,"7782#","245#","-3877#","256#"), [99,146] => AMEdata(7485,1,false,"7782#","245#","-3877#","256#"), +"Fm245" => AMEdata(7465,1,false,"6843#","280#","-5133#","325#"), [100,145] => AMEdata(7465,1,false,"6843#","280#","-5133#","325#"), +"Md245" => AMEdata(7441,1,false,"8344#","456#","*",""), [101,144] => AMEdata(7441,1,false,"8344#","456#","*",""), +"Pu246" => AMEdata(7506.5401,0.0609,true,"5854.7185","20.0905","401#","14#"), [94,152] => AMEdata(7506.5401,0.0609,true,"5854.7185","20.0905","401#","14#"), +"Am246" => AMEdata(7505,0,false,"4978#","18#","2377#","18#"), [95,151] => AMEdata(7505,0,false,"4978#","18#","2377#","18#"), +"Cm246" => AMEdata(7511.4716,0.0062,true,"6458.9303","1.2178","-1350.0000","60.0000"), [96,150] => AMEdata(7511.4716,0.0062,true,"6458.9303","1.2178","-1350.0000","60.0000"), +"Bk246" => AMEdata(7502.8035,0.2440,true,"5918.1822","60.0271","-123.3159","60.0198"), [97,149] => AMEdata(7502.8035,0.2440,true,"5918.1822","60.0271","-123.3159","60.0198"), +"Cf246" => AMEdata(7499.1220,0.0062,true,"7366.2418","2.4223","-3728.5741","89.9373"), [98,148] => AMEdata(7499.1220,0.0062,true,"7366.2418","2.4223","-3728.5741","89.9373"), +"Es246" => AMEdata(7480.7849,0.3655,true,"6567#","188#","-2372.3848","90.9577"), [99,147] => AMEdata(7480.7849,0.3655,true,"6567#","188#","-2372.3848","90.9577"), +"Fm246" => AMEdata(7467.9608,0.0556,true,"8072#","196#","-5924#","260#"), [100,146] => AMEdata(7467.9608,0.0556,true,"8072#","196#","-5924#","260#"), +"Md246" => AMEdata(7441,1,false,"7281#","367#","*",""), [101,145] => AMEdata(7441,1,false,"7281#","367#","*",""), +"Pu247" => AMEdata(7493,1,false,"4256#","201#","2057#","224#"), [94,153] => AMEdata(7493,1,false,"4256#","201#","2057#","224#"), +"Am247" => AMEdata(7499,0,false,"5912#","102#","1620#","100#"), [95,152] => AMEdata(7499,0,false,"5912#","102#","1620#","100#"), +"Cm247" => AMEdata(7501.9318,0.0154,true,"5155.1245","3.7755","43.5841","6.3245"), [96,151] => AMEdata(7501.9318,0.0154,true,"5155.1245","3.7755","43.5841","6.3245"), +"Bk247" => AMEdata(7498.9408,0.0210,true,"6548.7086","60.2302","-619.8711","15.2376"), [97,150] => AMEdata(7498.9408,0.0210,true,"6548.7086","60.2302","-619.8711","15.2376"), +"Cf247" => AMEdata(7493.2638,0.0580,true,"6052.1534","14.4066","-2469.0006","24.1495"), [98,149] => AMEdata(7493.2638,0.0580,true,"6052.1534","14.4066","-2469.0006","24.1495"), +"Es247" => AMEdata(7480.1005,0.0787,true,"7311.7269","92.0020","-3094#","182#"), [99,148] => AMEdata(7480.1005,0.0787,true,"7311.7269","92.0020","-3094#","182#"), +"Fm247" => AMEdata(7464,1,false,"6590#","181#","-4263#","275#"), [100,147] => AMEdata(7464,1,false,"6590#","181#","-4263#","275#"), +"Md247" => AMEdata(7444,1,false,"8251#","333#","*",""), [101,146] => AMEdata(7444,1,false,"8251#","333#","*",""), +"Am248" => AMEdata(7487,1,false,"4662#","224#","3170#","200#"), [95,153] => AMEdata(7487,1,false,"4662#","224#","3170#","200#"), +"Cm248" => AMEdata(7496.7291,0.0095,true,"6211.6758","3.9700","-738.3049","50.0026"), [96,152] => AMEdata(7496.7291,0.0095,true,"6211.6758","3.9700","-738.3049","50.0026"), +"Bk248" => AMEdata(7490.5975,0.2018,true,"5429.7868","50.3221","893.1015","50.3143"), [97,151] => AMEdata(7490.5975,0.2018,true,"5429.7868","50.3221","893.1015","50.3143"), +"Cf248" => AMEdata(7491.0440,0.0207,true,"6942.7595","15.2145","-3061#","53#"), [98,150] => AMEdata(7491.0440,0.0207,true,"6942.7595","15.2145","-3061#","53#"), +"Es248" => AMEdata(7476,0,false,"6351#","56#","-1599#","53#"), [99,149] => AMEdata(7476,0,false,"6351#","56#","-1599#","53#"), +"Fm248" => AMEdata(7465.9451,0.0343,true,"7846#","181#","-5050#","184#"), [100,148] => AMEdata(7465.9451,0.0343,true,"7846#","181#","-5050#","184#"), +"Md248" => AMEdata(7442,1,false,"7059#","277#","-3741#","290#"), [101,147] => AMEdata(7442,1,false,"7059#","277#","-3741#","290#"), +"No248" => AMEdata(7424,1,false,"*","","*",""), [102,146] => AMEdata(7424,1,false,"*","","*",""), +"Am249" => AMEdata(7479,1,false,"5530#","359#","2353#","298#"), [95,154] => AMEdata(7479,1,false,"5530#","359#","2353#","298#"), +"Cm249" => AMEdata(7485.5510,0.0095,true,"4713.3700","0.2500","904.3630","2.5934"), [96,153] => AMEdata(7485.5510,0.0095,true,"4713.3700","0.2500","904.3630","2.5934"), +"Bk249" => AMEdata(7486.0410,0.0050,true,"6356.0378","50.0692","123.6000","0.4000"), [97,152] => AMEdata(7486.0410,0.0050,true,"6356.0378","50.0692","123.6000","0.4000"), +"Cf249" => AMEdata(7483.3954,0.0048,true,"5586.5363","5.0458","-1452#","30#"), [98,151] => AMEdata(7483.3954,0.0048,true,"5586.5363","5.0458","-1452#","30#"), +"Es249" => AMEdata(7474,0,false,"7196#","60#","-2344#","31#"), [99,150] => AMEdata(7474,0,false,"7196#","60#","-2344#","31#"), +"Fm249" => AMEdata(7461.8649,0.0249,true,"6449.9683","10.4729","-3661.8091","164.5418"), [100,149] => AMEdata(7461.8649,0.0249,true,"6449.9683","10.4729","-3661.8091","164.5418"), +"Md249" => AMEdata(7444.0169,0.6603,true,"7838#","247#","-4606#","324#"), [101,148] => AMEdata(7444.0169,0.6603,true,"7838#","247#","-4606#","324#"), +"No249" => AMEdata(7422,1,false,"6973#","358#","*",""), [102,147] => AMEdata(7422,1,false,"6973#","358#","*",""), +"Cm250" => AMEdata(7478.9385,0.0411,true,"5832.4263","10.0031","37.5820","10.6414"), [96,154] => AMEdata(7478.9385,0.0411,true,"5832.4263","10.0031","37.5820","10.6414"), +"Bk250" => AMEdata(7475.9594,0.0116,true,"4965.6453","2.8148","1781.6696","2.4561"), [97,153] => AMEdata(7475.9594,0.0116,true,"4965.6453","2.8148","1781.6696","2.4561"), +"Cf250" => AMEdata(7479.9567,0.0062,true,"6623.7149","1.3155","-2055#","100#"), [98,152] => AMEdata(7479.9567,0.0062,true,"6623.7149","1.3155","-2055#","100#"), +"Es250" => AMEdata(7469,0,false,"6021#","104#","-847#","100#"), [99,151] => AMEdata(7469,0,false,"6021#","104#","-847#","100#"), +"Fm250" => AMEdata(7462.0905,0.0316,true,"7518.2680","9.9670","-4326.9476","91.2615"), [100,150] => AMEdata(7462.0905,0.0316,true,"7518.2680","9.9670","-4326.9476","91.2615"), +"Md250" => AMEdata(7441.6533,0.3637,true,"6853.1295","187.8879","-3167#","220#"), [101,149] => AMEdata(7441.6533,0.3637,true,"6853.1295","187.8879","-3167#","220#"), +"No250" => AMEdata(7426,1,false,"8292#","344#","*",""), [102,148] => AMEdata(7426,1,false,"8292#","344#","*",""), +"Cm251" => AMEdata(7466.7233,0.0904,true,"4412.9244","24.8306","1420.0000","20.0000"), [96,155] => AMEdata(7466.7233,0.0904,true,"4412.9244","24.8306","1420.0000","20.0000"), +"Bk251" => AMEdata(7469.2637,0.0428,true,"5795.3424","11.0056","1093.0000","10.0000"), [97,154] => AMEdata(7469.2637,0.0428,true,"5795.3424","11.0056","1093.0000","10.0000"), +"Cf251" => AMEdata(7470.5014,0.0155,true,"5106.6728","3.8848","-376.5660","6.4677"), [98,153] => AMEdata(7470.5014,0.0155,true,"5106.6728","3.8848","-376.5660","6.4677"), +"Es251" => AMEdata(7465.8842,0.0211,true,"6785#","100#","-1447.2610","15.2387"), [99,152] => AMEdata(7465.8842,0.0211,true,"6785#","100#","-1447.2610","15.2387"), +"Fm251" => AMEdata(7457.0013,0.0569,true,"6184.7026","16.3242","-3007.9406","23.7108"), [100,151] => AMEdata(7457.0013,0.0569,true,"6184.7026","16.3242","-3007.9406","23.7108"), +"Md251" => AMEdata(7441.9005,0.0754,true,"7503.7096","92.8676","-3882#","182#"), [101,150] => AMEdata(7441.9005,0.0754,true,"7503.7096","92.8676","-3882#","182#"), +"No251" => AMEdata(7423,1,false,"6788#","270#","-4981#","270#"), [102,149] => AMEdata(7423,1,false,"6788#","270#","-4981#","270#"), +"Lr251" => AMEdata(7400,1,false,"*","","*",""), [103,148] => AMEdata(7400,1,false,"*","","*",""), +"Cm252" => AMEdata(7460,1,false,"5663#","299#","521#","359#"), [96,156] => AMEdata(7460,1,false,"5663#","299#","521#","359#"), +"Bk252" => AMEdata(7459,1,false,"4765#","200#","2500#","200#"), [97,155] => AMEdata(7459,1,false,"4765#","200#","2500#","200#"), +"Cf252" => AMEdata(7465.3474,0.0094,true,"6171.6888","4.0697","-1260.0000","50.0000"), [98,154] => AMEdata(7465.3474,0.0094,true,"6171.6888","4.0697","-1260.0000","50.0000"), +"Es252" => AMEdata(7457.2428,0.1986,true,"5288.2548","50.3298","477.9998","50.3220"), [99,153] => AMEdata(7457.2428,0.1986,true,"5288.2548","50.3298","477.9998","50.3220"), +"Fm252" => AMEdata(7456.0351,0.0207,true,"7213.5157","15.2156","-3650.5075","91.4356"), [100,152] => AMEdata(7456.0351,0.0207,true,"7213.5157","15.2156","-3650.5075","91.4356"), +"Md252" => AMEdata(7438.4444,0.3622,true,"6570.9488","93.2264","-2404.2523","91.7581"), [101,151] => AMEdata(7438.4444,0.3622,true,"6570.9488","93.2264","-2404.2523","91.7581"), +"No252" => AMEdata(7425.7992,0.0369,true,"8049#","181#","-5666#","185#"), [102,150] => AMEdata(7425.7992,0.0369,true,"8049#","181#","-5666#","185#"), +"Lr252" => AMEdata(7400,1,false,"7364#","272#","*",""), [103,149] => AMEdata(7400,1,false,"7364#","272#","*",""), +"Bk253" => AMEdata(7451,1,false,"5677#","411#","1627#","359#"), [97,156] => AMEdata(7451,1,false,"5677#","411#","1627#","359#"), +"Cf253" => AMEdata(7454.8297,0.0168,true,"4804.3669","3.5446","291.0753","4.3850"), [98,155] => AMEdata(7454.8297,0.0168,true,"4804.3669","3.5446","291.0753","4.3850"), +"Es253" => AMEdata(7452.8879,0.0049,true,"6355.4422","50.0666","-335.0623","1.0782"), [99,154] => AMEdata(7452.8879,0.0049,true,"6355.4422","50.0666","-335.0623","1.0782"), +"Fm253" => AMEdata(7448.4712,0.0061,true,"5542.3801","5.2434","-1827#","31#"), [100,153] => AMEdata(7448.4712,0.0061,true,"5542.3801","5.2434","-1827#","31#"), +"Md253" => AMEdata(7438,0,false,"7366#","96#","-3186#","32#"), [101,152] => AMEdata(7438,0,false,"7366#","96#","-3186#","32#"), +"No253" => AMEdata(7422.4719,0.0273,true,"6583.9925","11.5430","-4164.7752","164.6791"), [102,151] => AMEdata(7422.4719,0.0273,true,"6583.9925","11.5430","-4164.7752","164.6791"), +"Lr253" => AMEdata(7402.9180,0.6503,true,"8085#","247#","-5118#","442#"), [103,150] => AMEdata(7402.9180,0.6503,true,"8085#","247#","-5118#","442#"), +"Rf253" => AMEdata(7380,2,false,"*","","*",""), [104,149] => AMEdata(7380,2,false,"*","","*",""), +"Bk254" => AMEdata(7440,1,false,"4607#","467#","3052#","298#"), [97,157] => AMEdata(7440,1,false,"4607#","467#","3052#","298#"), +"Cf254" => AMEdata(7449.2259,0.0451,true,"6031.4844","11.7631","-652.7561","11.8014"), [98,156] => AMEdata(7449.2259,0.0451,true,"6031.4844","11.7631","-652.7561","11.8014"), +"Es254" => AMEdata(7443.5759,0.0116,true,"5087.6530","2.8549","1091.6300","2.2858"), [99,155] => AMEdata(7443.5759,0.0116,true,"5087.6530","2.8549","1091.6300","2.2858"), +"Fm254" => AMEdata(7444.7936,0.0073,true,"6514.3453","1.9398","-2550#","100#"), [100,154] => AMEdata(7444.7936,0.0073,true,"6514.3453","1.9398","-2550#","100#"), +"Md254" => AMEdata(7432,0,false,"5792#","105#","-1271#","100#"), [101,153] => 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" => 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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/NuclearToolkit.jl b/src/NuclearToolkit.jl index 8c2ed42e..14d3704e 100644 --- a/src/NuclearToolkit.jl +++ b/src/NuclearToolkit.jl @@ -1,11 +1,16 @@ module NuclearToolkit +using AssociatedLegendrePolynomials using Base.Threads 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 @@ -16,21 +21,24 @@ 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 readsnt +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 hw_formula -#export test3NF +export nn_IMSRG_sampling ### NuclData.jl include("NuclData.jl/amedata.jl") @@ -42,15 +50,14 @@ 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 +include("IMSRG.jl/emulator_imsrg.jl") +export imsrg_flow_check ### ShellModel.jl include("ShellModel/shellmodel_main.jl") @@ -58,10 +65,17 @@ 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") +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 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/KSHELL.jl b/src/ShellModel/KSHELL.jl new file mode 100644 index 00000000..06778d67 --- /dev/null +++ b/src/ShellModel/KSHELL.jl @@ -0,0 +1,84 @@ +struct ksl_state + J2::Int + prty::Int + T::String + Energy::Float64 +end + +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 +``` +!!! note + J is doubled in old versions of KSHELL (kshell_ui.py). +""" +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") + 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") + 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,Egs_target,states) +end diff --git a/src/ShellModel/betadecay.jl b/src/ShellModel/betadecay.jl new file mode 100644 index 00000000..70686375 --- /dev/null +++ b/src/ShellModel/betadecay.jl @@ -0,0 +1,537 @@ +const K = 6144.0 +const lam_gav = 1.2701 + +""" + 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;verbose=verbose) +end + +mutable struct quenching_factors + qGT::Float64 + qMS0::Float64 + qMT0::Float64 + qx::Float64 + qu::Float64 + qz::Float64 +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_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_target + Ecoulomb_SM(pZ,pN) - (daughter.Egs + Ecoulomb_SM(dZ,dN)) + deltam + # get experimental Qval + qval_exp = 0.0 + qvalTF= "" + try + 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$(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(daughter,GTdata,FFkeys,FFdata;verbose=verbose) +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(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) + 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) + 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 + 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, + " 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, + " Pn_GT", @sprintf("%9.2f",Pn_GT_thoQ)," Pn_tot", @sprintf("%9.2f",Pn_full_thoQ)) + return nothing +end + +function get_appropunit(hl_in_sec) + hl = hl_in_sec + degit = log10(hl_in_sec) + aunit = "sec" + 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("%12.3f",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 + @error "only the log files using strength function method is supported now" + #read_bgt_file!(fn,qfactors,parent,daughter,Qvals,data) + end + end + return data +end + +""" + +""" +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) + 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 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 + 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,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 + 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) ] + 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 + 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 + 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) + 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: + 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) + 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 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 Egamma $Egamma Ecoul $Ecoul") + println("f0, f1, f2 ",@sprintf("%12.4e", f_0),@sprintf("%12.4e", f_1),@sprintf("%12.4e", f_2) ) + println("log10(f0t) ", @sprintf("%6.2f",logft) ,@sprintf("%10.4f",logft)) + println("thalf ",@sprintf("%10.4f",thalf)) + println("") + end + if use_expQ + ffobj.f0_expQ = fis[2] + ffobj.hl_expQ = thalf + else + ffobj.f0_thoQ = fis[2] + ffobj.hl_thoQ = thalf + end + end + end + return sorted_keys,data +end + +# """ +# get_wf_if_order(fn,parent,daughter) + +# Since the logfile by KSHELL is given as log_NucA_NucB_sntname_tr_JpiA_JpiB.txt, +# """ +# function get_wf_if_order(fn,parent,daughter) +# pnuc = parent.nuc.cnuc +# dnuc = daughter.nuc.cnuc +# if occursin(pnuc*"_"*dnuc, fn) +# return true +# elseif occursin(dnuc*"_"*pnuc,fn) +# return false +# else +# #@error "filename:$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 = nothing + for line in lines + if occursin("FN_LOAD_WAVE_L",line) + 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) + 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 + +""" + 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= + 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 diff --git a/src/ShellModel/eigenvector_continuation.jl b/src/ShellModel/eigenvector_continuation.jl index 8c25bbf3..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 @@ -213,7 +205,7 @@ 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" @@ -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) @@ -301,8 +293,7 @@ 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 @@ -351,14 +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 @@ -375,8 +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" @@ -409,7 +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) @@ -419,9 +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 @@ -457,10 +449,7 @@ 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 @@ -487,7 +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[] @@ -573,7 +562,7 @@ 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 +586,7 @@ 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 +647,7 @@ 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 +657,7 @@ 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 +670,7 @@ 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 @@ -733,8 +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 @@ -805,7 +795,7 @@ 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]) @@ -838,20 +828,11 @@ 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] + + @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 - #println("En Arpack ", Evals[jidx], "\n") nllhs[ridx] += L2_llh(Eval,Erefs[jidx],errors[jidx];T=Ts[ridx]) if ridx == 1 if itM > burnin @@ -1187,7 +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, @@ -1252,16 +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[] ] @@ -1344,7 +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) @@ -1362,7 +1338,7 @@ 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)]) @@ -1377,10 +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) @@ -1466,8 +1442,7 @@ 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] @@ -1509,14 +1484,12 @@ 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/ShellModel/lanczos_methods.jl b/src/ShellModel/lanczos_methods.jl index 68529c9f..b770b692 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, - tdims,num_ev,num_history,lm,ls,en,tol,to,doubleLanczos=false) + 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] @@ -25,32 +26,31 @@ 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], 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 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 @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 @@ -103,15 +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,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] @@ -119,9 +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] @@ -129,23 +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) @@ -154,71 +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) where{FA<:Array{Float64,1}, - FA2<:Array{Float64,2}} +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 e6177134..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 @@ -45,8 +46,8 @@ 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, - in_wf="",mdimmode=false,calc_moment = false,gfactors = [1.0,0.0,5.586,-3.826],effcharge=[1.5,0.5]) + 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, visualize_occ=false, gfactors=[1.0,0.0,5.586,-3.826],effcharge=[1.5,0.5]) Digonalize the model-space Hamiltonian @@ -64,72 +65,73 @@ 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 - `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, - calc_moment = 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 - + 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(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 - @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]) - + ##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 @@ -142,7 +144,7 @@ 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 @@ -166,7 +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) @@ -180,7 +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) @@ -191,46 +193,43 @@ 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)) - # 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 + 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 + + if print_evec + print("\n") + # 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 + totJs = J_from_JJ1.(Js) #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 @@ -240,26 +239,32 @@ 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 #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 - return true + + 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 """ @@ -275,7 +280,7 @@ 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] @@ -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 m_z +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 = [[1]]; mstates_n = [[1]]; mz_p = Int64[]; mz_n = Int64[] - deleteat!(mstates_p,1); deleteat!(mstates_n,1) +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)] @@ -441,7 +572,7 @@ 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] @@ -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 #bVpp,Vpp,bVnn,Vnn + 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 @@ -660,33 +804,28 @@ 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 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 @@ -710,8 +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))) @@ -770,7 +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 @@ -778,7 +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 @@ -880,19 +1018,31 @@ 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}} +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 @@ -904,15 +1054,14 @@ 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] 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 @@ -924,8 +1073,7 @@ 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] @@ -942,8 +1090,7 @@ 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) @@ -964,7 +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}) where {IA<:Array{Int64,1}} - 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] @@ -1055,32 +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] @@ -1089,7 +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] @@ -1103,8 +1206,7 @@ function calc_1b_jumps!(bi::Int64,bf::Int64,j::Int64, return hits end -function add_bl_T!(q::Int64,k::Int64, - Tmat::FA2,R::FA2) where{FA2<:Array{Float64,2}} +function add_bl_T!(q::Int64,k::Int64,Tmat::FA2,R::FA2) where{FA2<:Array{Float64,2}} Tmat[q*k+1:q*k+q,q*k-q+1:q*k] .= R Tmat[q*k-q+1:q*k,q*k+1:q*k+q] .= R' return nothing @@ -1165,19 +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 @@ -1241,14 +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] @@ -1260,9 +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 @@ -1276,9 +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 @@ -1306,9 +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 @@ -1317,13 +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 @@ -1361,19 +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] @@ -1391,8 +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) @@ -1404,42 +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 @@ -1449,7 +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)) @@ -1485,13 +1569,10 @@ function prep_J(tdims,p_sps,n_sps, end end #end - #show(to, allocations = true,compact = false) - #println("") 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 @@ -1503,21 +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] @@ -1533,15 +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 @@ -1557,15 +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 @@ -1574,10 +1655,176 @@ function operate_J!(Rvec,Jv,pbits,nbits,tdims,Jidxs, end end end - #end - #show(to, allocations = true,compact = false) - #println("") return nothing end +mutable struct occ_object + pbit::Vector{Bool} + nbit::Vector{Bool} + p_nljs::Vector{Vector{Int64}} + n_nljs::Vector{Vector{Int64}} + width::Int64 +end + +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([msps_p,msps_n]) + prev = jmax = 0 + nljs = Vector{Int64}[ ] + for tmp in mstates + n,l,j = tmp[1:3] + if prev != tmp[end] + prev = tmp[end] + push!(nljs,[n,l,j]) + end + jmax = max(jmax,j) + end + width = max(jmax + 1 + 2,width) + if pn == 1 + p_nljs = nljs + else + n_nljs = nljs + end + end + 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))) + occ_obj.pbit .= pbit_arr + occ_obj.nbit .= nbit_arr + return nothing +end + +function get_occstring(occ_obj,msps_p,msps_n) + pbit_arr = occ_obj.pbit + nbit_arr = occ_obj.nbit + width = occ_obj.width + for pn = 1:2 + pntext = "" + jtxt = "-" + bitarr = ifelse(pn==1,pbit_arr,nbit_arr) + 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") + jtxt *= mark + if mz == j + tmp = jtxt * "-" + while length(tmp) < width + tmp = "-"*tmp*"-" + end + tmp *= " "*ifelse(pn==1,"π","ν")*string(n)*chara_l[l]*string(j)*"/2" + pntext *= tmp * ifelse(bitidx!=length(pbit_arr),"\n","") + jtxt = "-" + end + end + println(pntext) + end + return nothing +end + +""" +visualize all configurations in a given model-space +""" +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.= $(mdim)!") + println("Are you sure?(y/n, default:n)") + s = readline( ) + if s != "y" + println("skiped!") + return nothing + end + end + println("") + nth = 0 + nblock = length(pbits) + occ_obj = make_occ_obj(msps_p,msps_n) + for block = 1:nblock + t_pbits = pbits[block] + t_nbits = nbits[block] + for pbit in t_pbits + for nbit in t_nbits + nth += 1 + nth_txt = nth + if mdim > mdim_max + println("config: ",nth_txt) + else + println("config: ",@sprintf("%4i",nth)) + end + update_occ_obj!(occ_obj,pbit,nbit) + get_occstring(occ_obj,msps_p,msps_n) + end + end + end + return nothing +end + +function entropy(Rvecs,pbits,nbits,tdims,to) + pdims = [0];for bi=1:length(pbits);push!(pdims,pdims[end]+length(pbits[bi]));end + ndims = [0];for bi=1:length(nbits);push!(ndims,ndims[end]+length(nbits[bi]));end + pdim = pdims[end]; ndim = ndims[end] + if ndim >= 1.e+6 + @warn "`entropy` is function is now very naive and slow. mdim >= 1.e+6 is not recommended and it will not be done..." + end + rho_p = zeros(Float64,pdim,pdim) + for (n,Rvec) in enumerate(Rvecs) + rho_p .= 0.0 + for bi = 1:length(pbits) + idim = tdims[bi] + nbit = nbits[bi] + ln = length(nbit) + pofst = pdims[bi] + for (pid_i,pbit_i) in enumerate(pbits[bi]) + tMi = idim + (pid_i-1)*ln + ri = pofst + pid_i + for (pid_j,pbit_j) in enumerate(pbits[bi]) + if pid_j ".msnt"),"w") + println(io,"!snt:$(fn)\n!") + write_msnt_sps_spe(io,p_sps,n_sps,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 + +struct ket_abJ + a::Int64 + b::Int64 + J::Int64 +end + +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(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(m_p_sps) + dict_msps2sps[idx] = tmp[end] + end + for (idx,tmp) in enumerate(msps_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 = "!Vpp:" + if pnrank==2; ctxt = "!Vpn:";end + if pnrank==3; ctxt = "!Vnn:";end + println(io,ctxt) + 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) + 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 + 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 + 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 + 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, 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 + 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 + 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 + 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 + +""" +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 + @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) + 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) + 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("") + Mat .= 0.0 + end +end \ No newline at end of file diff --git a/src/ShellModel/transit.jl b/src/ShellModel/transit.jl index 81f3e490..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 @@ -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 @@ -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, @@ -702,30 +692,20 @@ 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 -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 @@ -735,15 +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/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 diff --git a/src/chiEFTint/angmom_algebra.jl b/src/chiEFTint/angmom_algebra.jl index cfa562f0..3ef22c37 100644 --- a/src/chiEFTint/angmom_algebra.jl +++ b/src/chiEFTint/angmom_algebra.jl @@ -1,13 +1,20 @@ """ 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) +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 + 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) t *= wigner6j(Float64,j2,j5,j8,j4,x,j6) @@ -17,83 +24,43 @@ function wigner9j(j1,j2,j3,j4,j5,j6,j7,j8,j9) return s end -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 - 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 - -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)) - @inbounds 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 """ - s_wigner9j(j1,j3,j4,j6,j7,j8,j9) + TMtrans(chiEFTobj::ChiralEFTobject,dWS,to;writesnt=true) -to calc. wigner9j for specific cases with j2=j5=1/2 +Function to carry out Talmi-Mochinsky transformation for NN interaction in HO space and to write out an sinput file. """ -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,to;calc_relcm=false,writesnt=true) - -Function to carry out Talmi-Mochinsky transformation -""" -function TMtrans(chiEFTobj,to;calc_relcm=false,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; 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[] - - 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 = [ [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 +71,6 @@ 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 @@ -175,7 +81,7 @@ function TMtrans(chiEFTobj,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" @@ -187,35 +93,25 @@ function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) end 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) + @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 - t2v=t2vs[threadid()] - t5v=t5vs[threadid()] + vv_2n3n = zeros(Float64,ndim,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] - v12 = vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id, - nljsnt,V12ab,nume,numknn,Ndim,Transbk,t2v,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 + 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 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,dWS,tkeys;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,dWS,tkeys,to;ofst=nofst) end end if writesnt @@ -226,9 +122,7 @@ function TMtrans(chiEFTobj,to;calc_relcm=false,writesnt=true) end end -function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,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] @@ -236,6 +130,7 @@ function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to 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] @@ -275,22 +170,24 @@ function set_tbme(chiEFTobj,tbmes,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,key6j,to 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 - 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 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. - #N.B. l1, l2 are not żd """ if n1 == n2 && l1 == l2+1 return -sqrt((l2 + 1.0)*(n2 + l2 + 1.5)) elseif n1 == n2-1 && l1 == l2+1 @@ -304,36 +201,27 @@ function red_nabla_l(n1,l1,n2,l2) end end -function red_nabla_j(nlj1, nlj2) - # b* N.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 -function red_nabla_j(nlj1,nlj2,d6j,key6j) - # b* N.B. l1, l2 are not doubled """ - # j1//2 j2//2 1; l2 l1 1//2 - n1, l1, j1 = nlj1 - n2, l2, j2 = nlj2 +""" + 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_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 """ 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 n2, l2, j2 = nlj2 ret = 0.0 @@ -349,12 +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 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) - #""" _J """ +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] @@ -364,21 +251,24 @@ 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) ret = (-1)^((j2+j3)//2+J) * t6j * nabla1324 else @error "error in kinetic_tb" - exit() end return norm*ret end @@ -388,52 +278,6 @@ 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, ``_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) - 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 Float64(t1*sum)*phase -end - function mydoublefactorial(n::Integer) if n ==0 || n==1 || n==-1; return 1.0;end if n < 0 @@ -444,39 +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 - keycg[1] = la; keycg[2] = lb; cg = dcgm0[keycg] - else - keycg[1] = lb; keycg[2] = la; cg = dcgm0[keycg] *( (-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 @@ -485,7 +301,6 @@ 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 @@ -495,21 +310,23 @@ 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) - # dWS: dWS2n or dWS3n struct - # NN => mainly d=1,3N => d=1/3 - 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_d6j(nl, ll, nr, lr, n1, l1, n2, l2, Lam, d::Float64, dtri, dcgm0, d6j, 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, lm);return r;end - if !tri_check(l1, l2, lm);return r;end - keycg = dWs.keycg[threadid()] - dcgm0 = dWs.dcgm0 - dtri = dWs.dtri + 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) @@ -525,261 +342,116 @@ function gmosh2(nl, ll, nr, lr, n1, l1, n2, l2, lm, d::Float64,dWs,tkey9j,dict9j 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) - t9j = targetdict[intkey9j_12][intkey9j_lr][intkey9j_abcd] - if flip; t9j *= (-1)^(la+lb+l1+lc+ld+l2+ll+lr+lm);end - tmp = ((-d)^ed) * t + t9j = wigner9j_d6jint(la*2,lb*2,l1*2,lc*2,ld*2,l2*2,ll*2,lr*2,Lam*2,d6j) + 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) + 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 - -function flip_needed(tkey9j) - la,lb,l1,lc,ld,l2,ll,lr,lm = 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 - 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 - -# #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)] - #println("bc $bc") - - 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 + return r * phase 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 +""" + vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id,nljsnt,V12ab,t5v,to) -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 - X9 = chiEFTobj.X9; U6 = chiEFTobj.U6; arr_pwch = chiEFTobj.arr_pwch - ret = 0.0 +Function to calculate V in pn-formalism: +```math +\\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} +\\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,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] 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 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 - U6_j = U6[Jtot+1] + if TF; return ret,ret_2n3n;end 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 + 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 - 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) - 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 + 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 *= 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) + if Lcm_max < 0;continue;end + for Lcm=0:Lcm_max + 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 - U6_lr1 = U6_Lcm1[lr1+1] - klrmi2=abs(Lcm-Lamp); klrma2=Lcm+Lamp - @inbounds for lr2=klrmi2:klrma2 + 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_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=0.0 + 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) 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 @@ -791,163 +463,476 @@ function vtrans(chiEFTobj,pnrank,izz,ip,Jtot,iza,ia,izb,ib,izc,ic,izd,id, 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 """ - prepareX9U6(Nrmax;to=nothing) + prep_wsyms() -return 6j/9j dict: -for 6j => `jj`->`S`->`lam`->`lc`->`lr`, for 9j => `S`->`J`->`key`= [`la`,`nja`,`lb`,`njb`,`lam`] +preparing Clebsch-Gordan coefficients for some special cases: cg1s = (1,0,l,0|l',0), cg2s = (2,0,l,0|l',0) """ -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 - 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 +function prep_wsyms(;lmax=7) + dim = lmax+3 + cg1s = zeros(Float64,dim,dim) + cg2s = zeros(Float64,dim,dim) + d6_121 = zeros(Float64,dim,dim,dim) + d6_21 = zeros(Float64,dim,dim,dim,dim) + d6_222 = zeros(Float64,dim,dim,dim) + d9_12 = zeros(Float64,dim,dim,dim,dim) + for li = 0:dim-1 + for lj =0:dim-1 + cg1s[li+1,lj+1] = clebschgordan(Float64,1,0,li,0,lj,0) + cg2s[li+1,lj+1] = clebschgordan(Float64,2,0,li,0,lj,0) + for j = 0:dim-1 + d6_121[li+1,lj+1,j+1] = wigner6j(Float64,1,2,1,li,lj,j) + d6_222[li+1,lj+1,j+1] = wigner6j(Float64,2,li,lj,j,2,2) + for jp = 0:dim-1 + d6_21[li+1,lj+1,j+1,jp+1] = wigner6j(Float64,li,lj,2,j,jp,1) + d9_12[li+1,lj+1,j+1,jp+1] = wigner9j(1,li,lj,1,j,jp,2,2,2) 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 + 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"] + +# 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") + nume = zeros(Float64,5) + deno = 0.0 + for key in keys(monodict) + tarr = monodict[key] + nume .= 0.0 + deno = 0.0 + for tmp in tarr + J, V =tmp + nume .+= (2*J+1.0) .* V + deno += 2*J +1.0 end + vm = nume ./ deno + tx = key[1]*":"*key[2]*"-"*key[3]*@sprintf("%20.12f", vm[1])*@sprintf("%20.12f", vm[2])*@sprintf("%20.12f", vm[3])*@sprintf("%20.12f", vm[4])*@sprintf("%20.12f", vm[5]) + println(io,tx) end - 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 + close(io) + return nothing +end + +function nlj_from_str(str) + lstr = match(r"[a-z]",str).match + n,j = split(str,lstr) + l = -1 + for k=1:length(chara_L) + if lstr==chara_l[k];l=k;break;end + end + l = l-1 + n = parse(Int64,n) + j = parse(Int64,j) + 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)::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_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::Int64,P::Int64,J::Int64)::UInt64 + return (UInt64(aTz+2) << 20) + (UInt64(P+2) << 10) + UInt64(J) +end + +function get_nkey3_ketJ(i,j,J)::UInt64 + return (UInt64(i) << 20) + (UInt64(j) << 10) + UInt64(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(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 """ - PreCalcHOB(chiEFTobj,dict6j,to) + 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 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) + return d6j[get_key6j_sym(j1*2,j2*2,j3*2,j4*2,j5*2,j6*2)] +end + +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 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(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 -calculating `dict9j`, dict of 9j for Pandya transformation and harmonic oscillator brackets (`HOBs`). -see also "struct HarmonicOscillatorBrackets" in hartreefock.jl/def_struct.jl +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 -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. +function j_col_score(j1::Int64,j2::Int64)::Int64 + 100 * (j1 + j2) + min(j1,j2) +end -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 - Nmax = max(2*emax,Nnmax) - if emax >= 10; Nmax = Nnmax + 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 +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) + 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 # col-3 should be the first column + o = 312 + else + 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 - ### CG coeff for special case - Nmax2 = Nmax*2 - dcgm0 = Dict{Vector{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) - key[1] = l1; key[2]=l2; key[3]=l - dcgm0[key] = CGm0(l1,l2,l) - hitCG +=1 - end + return o +end + +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) + 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 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 + if tj3 > tj4 + tj3,tj4=tj4,tj3 + end + if tj5 > tj6 + tj5,tj6=tj6,tj5 + end + return get_nkey6(tj1,tj3,tj5,tj2,tj4,tj6) + else + tint = ifelse(tj1 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 + @error "This never happens." +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 - 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 - 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 - tJ = dict9j[J+1] - 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 - num9j +=1 + # 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) + return d9j[key1][key2][key3] +end + +""" +Function to construct `dWS2n` struct. +""" +function prep_dWS2n(params,to;emax_calc=0) + emax = ifelse(emax_calc!=0,emax_calc,params.emax) + e2max = 2 * emax + Nnmax = params.Nnmax + jmax = 2*emax + 1 + lmax = max(e2max,Nnmax,jmax) * 2 + dtri = prep_dtri(lmax+1) + dcgm0 = prep_dcgm0(lmax) + @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 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) + 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) + 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 end @@ -955,524 +940,475 @@ function PreCalcHOB(chiEFTobj,d6j_int,to;io=stdout) end end end + return d9j_lsj +end - ### 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 - #new (faster, but more memory greedy) - @timeit to "HOB" begin - HOBs = Dict{Int64, Dict{Int64,Float64}}() - HOBkeys = Vector{Int64}[ ] - 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 - 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}() - 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 +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) + 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 * (-1)^(l+Lp) end end - end + end end end end end - @timeit to "prep9jHOB" @threads for L = 0:e2max #abs(Lam-lam):Lam+lam - 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 - 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) - end - end - end - end + end + + 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(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 end end - tkeys = [ zeros(Int64,4) for i=1:nthreads()] - @threads for i = 1:hit - nkey1,nkey2 = HOBkeys[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 = gmosh2(N,Lam,n,lam,n1,l1,n2,l2,L,1.0,dWS,tkey9j,dict9j_HOB,to) - HOBs[nkey1][nkey2] = tHOB - 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 + return d6j_int 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(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 +function prep_d6j_lj(jmax2) + 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) + 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 end end end - return nothing + # 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) + 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 + end + return d6j_lj 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 - if (Kr+Kc != Ka+Kb) || abs(Lr-Lc) > Lam || Lr+Lc < Lam || abs(La-Lb) > Lam || La+Lb < Lam - return ret - end - 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) - 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) - 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) +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 - 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 -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} + return dtri end -""" - prep_wsyms() -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 - dim = lmax+3 - cg1s = zeros(Float64,dim,dim) - cg2s = zeros(Float64,dim,dim) - d6_121 = zeros(Float64,dim,dim,dim) - d6_21 = zeros(Float64,dim,dim,dim,dim) - d6_222 = zeros(Float64,dim,dim,dim) - d9_12 = zeros(Float64,dim,dim,dim,dim) - for li = 0:dim-1 - for lj =0:dim-1 - cg1s[li+1,lj+1] = clebschgordan(Float64,1,0,li,0,lj,0) - cg2s[li+1,lj+1] = clebschgordan(Float64,2,0,li,0,lj,0) - for j = 0:dim-1 - d6_121[li+1,lj+1,j+1] = wigner6j(Float64,1,2,1,li,lj,j) - d6_222[li+1,lj+1,j+1] = wigner6j(Float64,2,li,lj,j,2,2) - for jp = 0:dim-1 - d6_21[li+1,lj+1,j+1,jp+1] = wigner6j(Float64,li,lj,2,j,jp,1) - d9_12[li+1,lj+1,j+1,jp+1] = wigner9j(1,li,lj,1,j,jp,2,2,2) +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 wsyms_j1_1or2(cg1s,cg2s,d6_121,d6_21,d6_222,d9_12) + return dcgm0 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]) +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 + 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 + @timeit to "const:d6j_int" begin + # {l' l X; j j' s} type + 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 + 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 + 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) + 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 + end + end + end + end 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() + @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 + 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 = 0:2:2*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 + 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 + end + end + end + end 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) + println("hit $hit6j_int $hit6j_lj size ",show_size_inMB("d6j_int",d6j_int),show_size_inMB("d6j_lj",d6j_lj)) 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 - 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 + ## 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) + 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) + 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) + 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 + 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) + 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) + 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) + 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(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 + 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 = 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{UInt64,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) + 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 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)]) + println("num6j $num6j maxj36 $maxj36 lmin $lmin lmax $lmax jmax $jmax Lammax $Lammax") + hitHOB = 0 + @timeit to "Store HOB" begin + for Lam = 0:Lammax + dictHOB[Lam] = Dict{Int64,Dict{Int64,Float64}}() + end + for E = 0:N3max + for e_nl = 0:E + e_NL = E - e_nl + for n = 0:div(e_nl,2) + l = e_nl - 2*n + for N = 0:div(e_NL,2) + L = e_NL - 2*N + for e_nlp = 0:E + e_NLp = E - e_nlp + for np = 0:div(e_nlp,2) + lp = e_nlp - 2*np + for Np = 0:div(e_NLp,2) + Lp = e_NLp - 2*Np + for Lam = max(abs(l-L),abs(lp-Lp)):min(l+L,lp+Lp) + key1, key2 = get_HOB_nlkey(n, l, N, L, np, lp, Np, Lp) + if !haskey(dictHOB[Lam],key1); dictHOB[Lam][key1] = Dict{Int64,Float64}();end + tHOB = HObracket_d6j(n, l, N, L, np, lp, Np, Lp, Lam, 1.0/3.0, dtri, dcgm0, d6j_int, to) + dictHOB[Lam][key1][key2] = tHOB + hitHOB += 1 + end + end + end + end + end + end + end end end end - monopole(monodict,fname) + elseif mode == "LabTrans" + + else + @error "mode=$mode is not supported!" end - return nothing + + println("HOB # ",hitHOB, " size ",show_size_inMB("HOB",dictHOB)) + return dictHOB end -function monopole(monodict,fname) - io = open(fname,"w") - nume = zeros(Float64,5) - deno = 0.0 - for key in keys(monodict) - tarr = monodict[key] - nume .= 0.0 - deno = 0.0 - for tmp in tarr - J, V =tmp - nume .+= (2*J+1.0) .* V - deno += 2*J +1.0 - end - vm = nume ./ deno - tx = key[1]*":"*key[2]*"-"*key[3]*@sprintf("%20.12f", vm[1])*@sprintf("%20.12f", vm[2])*@sprintf("%20.12f", vm[3])*@sprintf("%20.12f", vm[4])*@sprintf("%20.12f", vm[5]) - println(io,tx) +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 " $label "*@sprintf("%7.2f",tval/10^3)*" GB" end - close(io) - return nothing end +function zero_9j_check(j1,j2,j3,j4,j5,j6,j7,j8,j9) + j1 = Int(j1); j2 = Int(j2); j3 = Int(j3) + j4 = Int(j4); j5 = Int(j5); j6 = Int(j6) + j7 = Int(j7); j8 = Int(j8); j9 = Int(j9) + tf = false + sig = j1 + j2 + j3 + j4 + j5 + j6 + j7 + j8 + j9 + if j1 == j4 && j2 == j5 && j3 == j6 && sig % 2 == 1; tf = true;end + if j7 == j4 && j8 == j5 && j9 == j6 && sig % 2 == 1; tf = true;end + if j7 == j1 && j8 == j2 && j9 == j3 && sig % 2 == 1; tf = true;end + if j1 == j2 && j4 == j5 && j7 == j8 && sig % 2 == 1; tf = true;end + if j1 == j3 && j4 == j6 && j7 == j9 && sig % 2 == 1; tf = true;end + if j2 == j3 && j5 == j6 && j8 == j9 && sig % 2 == 1; tf = true;end + if tf ; return nothing;end -function nlj_from_str(str) - lstr = match(r"[a-z]",str).match - n,j = split(str,lstr) - l = -1 - for k=1:length(chara_L) - if lstr==chara_l[k];l=k;break;end - end - l = l-1 - n = parse(Int64,n) - j = parse(Int64,j) - return n,l,j + xmin = max(abs(j1-j9),abs(j2-j6),abs(j4-j8)) + xmax = min( j1+j9 , j2+j6 , j4+j8) + println("{$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 -""" - PreCalc6j(emax) +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 -preallocate 6j used for HF -```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 -```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) -""" -function PreCalc6j(emax,only_halfinteger=false) - Jmax = 2*emax+1 # = jmax *2 - 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 +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 + +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 = 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 - - 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 end + return r * phase +end - return d6j,d6j_nabla,d6j_int +""" +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 267af135..8341f584 100644 --- a/src/chiEFTint/calibration.jl +++ b/src/chiEFTint/calibration.jl @@ -1,11 +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) - @timeit to "Vtrans" dicts_tbme = TMtrans(chiEFTobj,to;writesnt=false) + #add2n3n(chiEFTobj,to,it) + calc_vmom_3nf(chiEFTobj,1,to) + @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" @@ -19,12 +20,12 @@ 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 end - mutable struct MCMCobject dim::Int64 nstep::Int64 @@ -206,7 +207,7 @@ 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 +247,7 @@ 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 +285,13 @@ 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 @@ -325,7 +327,7 @@ 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 @@ -367,7 +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 @@ -389,7 +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 @@ -402,7 +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] @@ -504,7 +506,6 @@ function fPhi(Z) return 0.5 * erfc(-(Z/sqrt(2.0))) end - """ function used for proposals in Affine invariant MCMC """ @@ -512,7 +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) @@ -537,9 +538,9 @@ 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,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) @@ -572,9 +573,9 @@ 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,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 @@ -607,28 +608,29 @@ function mpi_hfmbpt(itnum,chiEFTobj,OPTobj,d9j,HOBs,nucs,HFdata,to,io; MPI.Barrier(comm) end end - MPI.Finalize() return nothing 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) - 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 +642,7 @@ 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 +650,18 @@ 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/dict_LECs.jl b/src/chiEFTint/dict_LECs.jl index 4b492f08..31932a2b 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) @@ -29,7 +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 @@ -56,25 +49,35 @@ 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 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"] = 0.545 - dLECs["cE"] = -0.044 + + 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 dLECs["d12"] = 3.06 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 @@ -91,7 +94,7 @@ 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}() @@ -124,10 +127,6 @@ 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 @@ -140,7 +139,7 @@ function dict_emn500nlo() 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 @@ -155,7 +154,6 @@ 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 @@ -193,7 +191,7 @@ 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 @@ -210,12 +208,25 @@ 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 + # 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"] = 0.0 + + # ## old MAP dLECs["ct1_NNLO"] = -1.10 - dLECs["ct3_NNLO"] = -4.7534 - dLECs["ct4_NNLO"] = 4.0889 - dLECs["cD"] = -0.2766 - dLECs["cE"] = 0.8202 + 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 @@ -231,7 +242,6 @@ 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..4cb20dce 100644 --- a/src/chiEFTint/eff3nf.jl +++ b/src/chiEFTint/eff3nf.jl @@ -1,35 +1,14 @@ -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 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)) @@ -50,7 +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]. @@ -60,14 +39,12 @@ 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) 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) @@ -77,7 +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 @@ -87,7 +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 @@ -100,7 +76,7 @@ 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] @@ -155,8 +131,8 @@ 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) @@ -172,11 +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) @@ -944,7 +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 681ba438..679ddf92 100644 --- a/src/chiEFTint/main_chiEFTint.jl +++ b/src/chiEFTint/main_chiEFTint.jl @@ -1,195 +1,96 @@ """ - 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,do_svd=false) 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. - `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 +- `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=[]) - to = TimerOutput() - io=stdout - 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 - - @timeit to "prep." chiEFTobj,OPTobj,d9j,HOBs = construct_chiEFTobj(optHFMBPT,itnum,optimizer,MPIcomm,io,to) +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,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) - HFdata = prepHFdata(nucs,ref,["E"],corenuc) - if optHFMBPT #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) + 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,3,target_LSJ;label="nn") end + if do2n3ncalib #calibrate 2n3n LECs by HFMBPT + 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,dWS,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 - -""" - 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}}` -- `izs_ab::Vector{Vector{Vector{Int64}}}` -- `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 """ + 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`. - `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(optHFMBPT,itnum,optimizer,MPIcomm,io,to) +function construct_chiEFTobj(do2n3ncalib,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) + @timeit to "prep dWS" dWS = prep_dWS2n(params,to) - #Next, prepare momentum/integral mesh, arrays, etc. - ## Prep WignerSymbols - dict6j,d6j_nabla,d6j_int = PreCalc6j(params.emax,!optHFMBPT) ## 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)] + 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)) 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 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) + ts, ws = Gauss_Legendre(-1,1,40) ## 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) + @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, - 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) - + 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, + 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}}}}}}[ ] - HOBs = Dict{Int64, Dict{Int64, Float64}}() - if optHFMBPT - d9j,HOBs = PreCalcHOB(params,d6j_int,to;io=io) - end - return chiEFTobj,OPTobj,d9j,HOBs + @timeit to "OPTobj" OPTobj = prepOPT(LECs,do2n3ncalib,to,io;num_cand=itnum,optimizer=optimizer,MPIcomm=MPIcomm) + return chiEFTobj,OPTobj,dWS end function calcualte_NNpot_in_momentumspace(chiEFTobj,to) @@ -210,7 +111,7 @@ 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] @@ -218,24 +119,25 @@ function updateLECs_in_chiEFTobj!(chiEFTobj::ChiralEFTobject,targetkeys,targets) return nothing end -function add2n3n(chiEFTobj,to,it=1) - calc_vmom_3nf(chiEFTobj,it,to) +function add2n3n(chiEFTobj::ChiralEFTobject,to,it=1) + calc_vmom_3nf(chiEFTobj,1,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 @@ -248,6 +150,20 @@ function genLaguerre(n,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 + 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) @@ -274,54 +190,82 @@ 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 """ 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) +function QL(z,J::Int64,ts,ws,QLdict;zthreshold=1.0) + if J < 0; return 0.0;end + val = 0.0 + if z > zthreshold + val = QL_numeric_dict(z,J,ts,ws,QLdict) + else + 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) + ret = get(QLdict[J+1],z,0.0) + if ret == 0.0 + ret = QL_numeric(z,J,ts,ws) + QLdict[J+1][z] = ret + 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_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)) ) + 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 """ - 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}() @@ -329,7 +273,7 @@ function make_sp_state(chiEFTobj,Numpn;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 @@ -338,13 +282,11 @@ 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 kj[[-1,n]]=jd; kj[[1,n]]=jd - Numpn[[-1,Nn,L,jd]]=n - Numpn[[ 1,Nn,L,jd]]=n end end end @@ -361,17 +303,17 @@ 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) - infos = [ [0,0,0,0] ];deleteat!(infos,1) - izs_ab = [ [[0,0,0,0]] ];deleteat!(izs_ab,1) - ichan = 0 - nTBME = 0 +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 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 @@ -392,7 +334,7 @@ function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) 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) @@ -400,14 +342,40 @@ function get_twobody_channels(emax,kh,kn,kl,kj,maxsps,jab_max) 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 +""" + 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 = [ [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 @@ -430,7 +398,12 @@ function def_sps_snt(emax,target_nlj) return nljsnt,dict end -function freg(p,pp,n) +""" + 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 return 0.5 *( exp( - (p/Lambchi)^4 - (pp/Lambchi)^4 ) @@ -452,19 +425,18 @@ function read_LECs(pottype) elseif pottype == "emn500n4lo" return dict_emn500n4lo() else - @error "unknown potype $pottype" - exit() + @error "unknown potype $pottype" end 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 - itt = itts[pnrank]; MN = Ms[pnrank]; dwn = 1.0/MN +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 = 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] @@ -485,15 +457,14 @@ 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 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 @@ -506,68 +477,45 @@ 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) -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 = [ [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 - ## 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 @@ -577,7 +525,10 @@ 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 @@ -586,8 +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] @@ -622,7 +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 @@ -680,15 +629,19 @@ 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 +""" + Vrel(chiEFTobj::ChiralEFTobject,to) +To define V in two-particle HO basis. +""" +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 - calc_coulomb(chiEFTobj.params,xr_fm,wr,Vcoulomb,pw_channels,num2bch,Rnl) + if chiEFTobj.params.coulomb && !calc_2n3n + calc_coulomb(chiEFTobj.params,Vcoulomb,pw_channels,num2bch) end x = zeros(Float64,Nnmax+1,n_mesh) for num = 1:num2bch @@ -720,13 +673,54 @@ function Vrel(chiEFTobj,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 +""" + 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 + 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) + E_d = minimum(evals) + #println(stdout,"Deuteron energy:",@sprintf("%12.6f",E_d)," MeV") + return E_d +end """ hw_formula(A,fnum) @@ -734,7 +728,7 @@ 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/matter.jl b/src/chiEFTint/matter.jl new file mode 100644 index 00000000..34aed2df --- /dev/null +++ b/src/chiEFTint/matter.jl @@ -0,0 +1,186 @@ +""" +Reference: +""" +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,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)) + 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) + 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 + 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 * afac^2 * (v2 + v2n3n/2) + 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) +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) + LSfac2 = 1 - (-1)^(tLp+S+1) + afac1 = ifelse(Tz==0,sqrt(2.0),LSfac1/sqrt(2.0)) + 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 + 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 = 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 + 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,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 + 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 + return n_below_kF +end diff --git a/src/chiEFTint/misc_plt_io.jl b/src/chiEFTint/misc_plt_io.jl deleted file mode 100644 index 0e21b5f4..00000000 --- a/src/chiEFTint/misc_plt_io.jl +++ /dev/null @@ -1,489 +0,0 @@ -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 -const Mp = 938.272 -const Mn = 939.5653 -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 -const hc2 = hc^2 -const hc3 = hc^3 -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. - -""" - chiEFTparams -mutable struct to specify parameters for chiEFTint -# Fields - -""" -mutable struct chiEFTparams - n_mesh::Int64 - pmax_fm::Float64 - emax::Int64 - Nnmax::Int64 - chi_order::Int64 - calc_NN::Bool - calc_3N::Bool - coulomb::Bool - hw::Float64 - srg::Bool - srg_lambda::Float64 - tbme_fmt::String - fn_tbme::String - pottype::String - LambdaSFR::Float64 - target_nlj::Vector{Vector{Int64}} - v_chi_order::Int64 - n_mesh_P::Int64 - Pmax_fm::Float64 - kF::Float64 - BetaCM::Float64 -end - -""" - init_chiEFTparams(;fn_params="optional_parameters.jl") -constructor of chiEFTparams, see `chiEFTparams` mutable struct for more details. -""" -function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = 0,Anum = -1,io=stdout) - n_mesh = 50 - pmax_fm = 5.0 - emax = 4 - Nnmax= 20 - chi_order = 3 #0:LO 1:NLO 2:NNLO 3:N3LO 4:N4LO - calc_NN = true - calc_3N = false #density-dependent 3NF - 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) - 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) - 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) - if !isfile(fn_params) - println("Since $fn_params is not found, the default parameters will be used.") - else - read_chiEFT_parameter!(fn_params,params;io=io) - tx = "bare";if params.srg; tx ="srg"*string(params.srg_lambda);end;if params.calc_3N; tx="2n3n_"*tx;end - params.fn_tbme = "tbme_"*params.pottype*"_"*tx*"hw"*string(round(Int64,params.hw))*"emax"*string(params.emax)*"."*params.tbme_fmt - end - return params -end - -""" - read_chiEFT_parameter!(fn,params) -Function to overwrite params from the parameter file `fn`. -""" -function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) - include(fn) - if @isdefined(n_mesh); params.n_mesh = n_mesh ; end - if @isdefined(pmax_fm); params.pmax_fm = pmax_fm ; end - if @isdefined(emax); params.emax = emax; end - if @isdefined(Nnmax); params.Nnmax = Nnmax; end - if @isdefined(chi_order); params.chi_order = chi_order; end - if @isdefined(calc_NN); params.calc_NN = calc_NN; end - if @isdefined(calc_3N); params.calc_3N = calc_3N; end - if @isdefined(hw); params.hw = hw; end - if @isdefined(srg); params.srg = srg; end - if @isdefined(srg_lambda); params.srg_lambda = srg_lambda; end - if @isdefined(tbme_fmt); params.tbme_fmt = tbme_fmt; end - if @isdefined(fn_tbme); params.fn_tbme = fn_tbme; end - if @isdefined(pottype); params.pottype = pottype; end - if @isdefined(coulomb); params.coulomb = coulomb; end - if @isdefined(target_nlj); params.target_nlj = target_nlj; end - if @isdefined(v_chi_order); params.v_chi_order = v_chi_order; end - if @isdefined(n_mesh_P); params.n_mesh_P = n_mesh_P; end - if @isdefined(Pmax_fm); params.Pmax_fm = Pmax_fm; end - if @isdefined(kF); params.kF = kF; end - if occursin("emn",params.pottype) - params.LambdaSFR = ifelse(pottype=="emn500n4lo",700.0,650.0) - end - if @isdefined(BetaCM); params.BetaCM = BetaCM; end - println(io,"--- chiEFTparameters used ---") - for fieldname in fieldnames(typeof(params)) - println(io,"$fieldname = ",getfield(params,fieldname)) - end - println(io,"-----------------------------") - return nothing -end - -function delta_arr(a,b) - hit = 0 - for i=1:length(a) - hit += ifelse(a[i]==b[i],1,0) - end - 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 -end - -""" - write_tbme(chiEFTobj,io,ndim,izs,Jtot,vv,nljsnt,nljdict,tkeys,dict6j,d6j_nabla,key6j;ofst=0) - -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] - owtkey!(tkeys[1],na,la,ja,iza) - 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) - 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])) - 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 - 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) - d = ifelse(izd==-1,id,id+ofst) - if length(target_nlj) != 0 - if get(nljdict,a,0) == 0; continue;end - if get(nljdict,b,0) == 0; continue;end - if get(nljdict,c,0) == 0; continue;end - if get(nljdict,d,0) == 0; continue;end - end - ra = a; rb = b; rc=c; rd=d - fac = 1.0 - if a > b - ra = b; rb = a - fac *= (-1.0)^(div(nljsnt[a][3]+nljsnt[b][3],2)+Jtot+1) - end - if c > d - ra = d; rd = c - fac *= (-1.0)^(div(nljsnt[c][3]+nljsnt[d][3],2)+Jtot+1) - end - fa = ra; fb =rb; fc=rc; fd=rd - if ra > rc - fa=rc;fb=rd;fc=ra;fd=rb - else - if rb > rd - fa=rc;fb=rd;fc=ra;fd=rb - end - end - if length(target_nlj) != 0 - fa = nljdict[fa]; fb = nljdict[fb] - fc = nljdict[fc]; fd = nljdict[fd] - end - owtkey!(tkeys[1],na,la,ja,iza) - 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) - 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)) - 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,tv); write(io,vpp) - end - end - end - end - return nothing -end - -function write_spes(chiEFTobj,io,nljsnt,lp,nTBME,nljdict;bin=false) - hw = chiEFTobj.hw - target_nlj = chiEFTobj.target_nlj - ## header part - if length(target_nlj)!=0 - ln = length(target_nlj) - if bin - write(io, ln); write(io, ln); write(io, 0);write(io, 0) - else - println(io,@sprintf("%4i", ln),@sprintf("%4i",ln), - @sprintf("%3i", 0),@sprintf("%3i", 0)) - end - else - if bin - write(io, lp); write(io,lp); write(io,0); write(io,0) - else - println(io,@sprintf("%4i", lp),@sprintf("%4i",lp), - @sprintf("%3i", 0),@sprintf("%3i", 0)) - end - end - for tz = -1:2:1 - for i = 1:length(nljsnt) - n,l,j = nljsnt[i] - if target_nlj != [] - ii = ifelse(tz==-1,i,i+lp) - t = get(nljdict,ii,0) - if t==0; continue;end - if bin - write(io,nljdict[ii]) - write(io,n); write(io,l); write(io,j); write(io,tz) - else - println(io,@sprintf("%4i",nljdict[ii]), - @sprintf("%4i", n),@sprintf("%4i", l), - @sprintf("%4i", j), @sprintf("%4i", tz)) - end - else - if bin - write(io,ifelse(tz==-1,i,i+lp)) - write(io,n);write(io,l);write(io,j);write(io,tz) - else - println(io,@sprintf("%4i", ifelse(tz==-1,i,i+lp)), - @sprintf("%4i", n),@sprintf("%4i", l), - @sprintf("%4i", j), @sprintf("%4i", tz)) - end - end - end - end - tx = "" - hit = 0 - for tz = -1:2:1 - for (i,tmp) in enumerate(nljsnt) - n,l,j=tmp - SPE = (2*n+l+3/2) * 0.5 - if target_nlj != [] - ii = ifelse(tz==-1,i,i+lp) - t = get(nljdict,ii,0) - if t==0; continue;end - end - hit += 1 - for (k,tmp2) in enumerate(nljsnt) - if k <= i;continue;end - nn,ll,jj=tmp2 - if nn!=n && ll==l && jj==j - hit +=1 - end - end - end - end - if bin; write(io,hit); write(io,10);write(io,hw); end - for tz = -1:2:1 - for (i,tmp) in enumerate(nljsnt) - n,l,j=tmp - SPE = (2*n+l+3/2) * 0.5 - fi = i - if target_nlj != [] - ii = ifelse(tz==-1,i,i+lp) - t = get(nljdict,ii,0) - if t==0; continue;end - fi = nljdict[ii] - if bin - write(io,fi);write(io,fi);write(io,SPE) - else - tx *= @sprintf("%4i", fi)* @sprintf("%4i", fi)* @sprintf("%16.8f",SPE)*"\n" - end - else - fi = ifelse(tz==-1,i,i+lp) - if bin - write(io,fi);write(io,fi);write(io,SPE) - else - tx *= @sprintf("%4i", fi)* @sprintf("%4i", fi)* @sprintf("%16.8f",SPE)*"\n" - end - end - for (k,tmp2) in enumerate(nljsnt) - if k <= i;continue;end - nn,ll,jj=tmp2 - if nn!=n && ll==l && jj==j - kin = kinetic_ob(tmp,tmp2) - if bin - write(io,ifelse(tz==-1,i,i+lp));write(io,ifelse(tz==-1,k,k+lp));write(io,kin) - else - tx *= @sprintf("%4i", ifelse(tz==-1,i,i+lp))* @sprintf("%4i", ifelse(tz==-1,k,k+lp))* @sprintf("%16.8f",kin)*"\n" - end - end - end - end - end - if bin - write(io,nTBME); write(io,10);write(io,hw) - else - println(io,@sprintf("%5i",hit)*@sprintf("%5i",10)*@sprintf("%8.3f", hw)) - print(io,tx) - println(io,@sprintf("%5i",nTBME)*@sprintf("%5i",10)*@sprintf("%8.3f", hw)) - end - return nothing -end - -""" - write_vmom(xr,V12mom,tdict,pnrank,llpSJ_s;label="") - -""" -function write_vmom(xr,V12mom,tdict,pnrank,llpSJ_s;label="") - tx1d="" - itt = itts[pnrank] - 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 - end - tx *= "\n" - tx1d *= tx - end - end - io = open("vmom_1d_"*label*".dat","w") - println(io,rstrip(tx1d)) - close(io) - return nothing -end - -""" - print_vec(s,v;ine=false) - -function to make println(stdout) more readable. -This is usuful for debug. -""" -function print_vec(s,v,io=stdout;ine=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] - end - end - println(io,s) -end - -""" - momplot(xr,V12mom,tdict,pnrank,llpSJ_s;ctext="",fpath="") - -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] - tv = zeros(Float64,n_mesh) - for vidx = 1:7 - l,lp,S,J= llpSJ_s[vidx] - V12idx = get(tdict,[itt,l,lp,S,J],-1) - if V12idx==-1;println("V12idx==$V12idx");continue;end - V = V12mom[V12idx] - tx = "" - cS = ifelse(S==0,"1","3") - if l==lp - tx=ctext*cS*chara_L[l+1]*string(J) - else - tx =ctext*cS*chara_L[l+1]*string(J) - tx *= "_"*cS*chara_L[lp+1]*string(J) - end - for i =1:n_mesh; tv[i] = V[i,i]; end - if fpath != ""; tfdat = [xf,yfs[vidx]];end - pw_plt(tx,xr,V,tv,pnrank;fdat=tfdat) - end - return nothing -end - -""" - pw_plt(tx,xr,z,zds,pnrank;fdat=[]) - - fdat: normally no need to specify. optional array to specify text file for cross check -""" -function pw_plt(tx,xr,z,zds,pnrank;fdat=[]) - tls = ["pp","pn","nn"] - cpnrank = tls[pnrank] - xr *= 1.0/hc; yr = copy(xr) - fig = plt.figure(figsize=(10,4)) - axs = [fig.add_subplot(121),fig.add_subplot(122)] - axs[2].set_xlabel(latexstring("p ")*" [fm"*latexstring("^{-1}")*"]") - axs[2].set_ylabel(latexstring("p'")*" [fm"*latexstring("^{-1}")*"]") - CS = axs[2].contourf(xr, yr, z) - fig.colorbar(CS) - axs[1].set_xlabel(latexstring("p=p' ")*" [fm"*latexstring("^{-1}")*"]") - axs[1].set_ylabel(latexstring("V(p,p)")*" [MeV fm"*latexstring("^3")*"]") - axs[1].plot(xr,zds,marker="o",markersize=2) - if fdat != [] - axs[1].plot(fdat[1],fdat[2],marker="x",markersize=2,alpha=0.4,label="Fortran") - axs[1].legend() - end - axs[1].grid(color="gray",linestyle="dotted") - plt.savefig("pic/chiEFT_"*tx*"_"*cpnrank*".pdf",pad_inches=0) - plt.close() -end - -function compfdat(inpf) - f = open(inpf,"r");lines = readlines(f);close(f) - xs = Float64[] - ys = [ Float64[] for i=1:7] - for line in lines - tl = split(line) - tmp = map(x->parse(Float64,x),tl) - push!(xs,tmp[1]) - for i=2:length(tmp); push!(ys[i-1],tmp[i]);end - end - return xs,ys -end diff --git a/src/chiEFTint/nn_sampling.jl b/src/chiEFTint/nn_sampling.jl new file mode 100644 index 00000000..71c0fccc --- /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(nucs;is_show=false,itnum=1,corenuc="",ref="nucl",fn_params="ann_sample_params.jl",valencespace="") + to = TimerOutput() + optimizer = "" + MPIcomm = false + io = stdout + chiEFTobj,OPTobj,dWS = construct_chiEFTobj(false,itnum,optimizer,MPIcomm,io,to;fn_params) + org_dLECs = copy(chiEFTobj.LECs.dLECs) + + for it = 1:itnum + calcualte_NNpot_in_momentumspace(chiEFTobj,to) + V12mom = chiEFTobj.V12mom + V12mom_2n3n = chiEFTobj.V12mom_2n3n + SRG(chiEFTobj,to) + calc_vmom_3nf(chiEFTobj,it,to) + TMtrans(chiEFTobj,dWS,to) + sntf = chiEFTobj.params.fn_tbme + 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"]) + 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 + end + updateLECs!(chiEFTobj,org_dLECs) + + end + show_TimerOutput_results(to;tf=is_show) +end diff --git a/src/chiEFTint/pionexchange.jl b/src/chiEFTint/pionexchange.jl index 87221eb5..6d2dd677 100644 --- a/src/chiEFTint/pionexchange.jl +++ b/src/chiEFTint/pionexchange.jl @@ -1,58 +1,56 @@ """ - OPEP(ts,ws,xr,V12mom,dict_pwch,to,lsjs,llpSJ_s,tllsj,opfs;pigamma=true) + 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 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) - coeff = -(MN*gA/(2*Fpi))^2 - itt = itts[pnrank] + MN = Ms[pnrank];dwn = 1.0/MN + 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) @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) - ree = 1.0/sqrt(ex*ey) * freg(x,y,4) + 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) - 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) - #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 = hc3 * fff * coeff * ree @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 - V = V12mom[V12idx] - V[i,j] += tfac + V12mom[V12idx][i,j] += tVs[idx] end end end @@ -65,87 +63,77 @@ 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) - x2 = x^2; y2 = y^2 - z = (mpi2+x2+y2) / (2.0*x*y) - QJ = 0.0 - QJm1 = 0.0 - nfac = facin - xdwn = x /Ms[pnrank] +""" +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) + QJ = QJm1 = 0.0 + nfac = fac_in + q2s = Float64[ ] if pigamma - nfac = facin * 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 - #println("correction QJ $QJ QJm1 $QJm1") + 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 - #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. (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 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 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) - 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] = 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) - 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] = 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 @@ -167,7 +155,6 @@ 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 +190,7 @@ 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 +215,9 @@ 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() @@ -244,14 +231,13 @@ 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] 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 @@ -274,10 +260,10 @@ function tpe(chiEFTobj,to) #tpe(chiEFTobj,LECs,ts,ws,xr,V12mom,dict_pwch,to,llpS 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 + 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] @@ -286,7 +272,7 @@ function tpe(chiEFTobj,to) #tpe(chiEFTobj,LECs,ts,ws,xr,V12mom,dict_pwch,to,llpS 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 @@ -295,10 +281,9 @@ 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 +318,17 @@ 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) ) ) @@ -373,13 +363,13 @@ 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) @@ -398,10 +388,36 @@ 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) @@ -469,7 +485,9 @@ 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 @@ -483,7 +501,7 @@ 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 +555,7 @@ 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) @@ -573,7 +591,8 @@ 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 @@ -586,11 +605,11 @@ 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 @@ -601,11 +620,10 @@ 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 @@ -641,15 +659,15 @@ 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 @@ -660,7 +678,7 @@ 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) @@ -692,7 +710,7 @@ 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) @@ -713,7 +731,7 @@ 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) @@ -728,7 +746,7 @@ 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 @@ -742,8 +760,10 @@ 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 @@ -753,28 +773,25 @@ 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 - for i=1:length(gis); gis[i] .= 0.0; end #gis [1:7][1:9] - @inbounds for n = 1:length(ts) + 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,:] t = ts[n]; int_w = ws[n] q2 = xdwn2 + ydwn2 -2.0*xdwn*ydwn*t; q = sqrt(q2) @@ -785,7 +802,7 @@ 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) @@ -810,14 +827,12 @@ 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 gi = gis[ch] - tid = threadid() - target = tmpsum[tid] + target = tmpsum[threadid()] axpy!(1.0,target[ch],gi) target[ch] .= 0.0 end @@ -848,15 +863,15 @@ 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 +880,7 @@ 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 +903,13 @@ 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 @@ -901,16 +918,10 @@ 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 - V34 += opf[9] * IJ1 +opf[1] * IJ11 + V34 += opf[9] * IJ1 + opf[1] * IJ11 e1 = opf[6] * IJ12 V55 += e1 V66 += e1 @@ -919,9 +930,8 @@ 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 @@ -950,7 +960,6 @@ 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} @@ -1001,8 +1010,7 @@ 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 +1032,7 @@ 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 +1064,7 @@ 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 +1073,7 @@ 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 +1110,6 @@ 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 +1136,7 @@ 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 +1154,7 @@ 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 +1164,10 @@ 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 +1190,7 @@ 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 +1203,7 @@ 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 +1220,7 @@ 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..b805306c 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) @@ -58,7 +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] @@ -72,8 +69,8 @@ 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 - srg_tr(sH,sT,sHt,sV,seta,tR,sSRG,face,ds,numit,to) + 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) for (j,y) in enumerate(xr_fm) @@ -97,7 +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) @@ -133,8 +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) @@ -142,17 +139,16 @@ 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 """ - 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 @@ -160,13 +156,13 @@ function srg_tr(Ho,T,Ht,Hs,eta,R,sSRG,face,ds,numit,to; 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 new file mode 100644 index 00000000..443df91a --- /dev/null +++ b/src/chiEFTint/struct_const_io.jl @@ -0,0 +1,778 @@ +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"] +const jmax = 6 +const lmax = jmax +1 +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 +const hc = 197.327053 +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] +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"] + +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) + else + return string(Int(2*S+1))*chara_L[L+1]*"-"*chara_L[Lp+1]*string(J) + end +end + +""" + QLs +second kind Legendre functions needed for pion exchange contributions +""" +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 +""" + 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} + d6_121::Array{Float64,3} + d6_21::Array{Float64,4} + 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} + dLECs::Dict{String,Float64} +end + +""" + 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 +- `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}`` +- `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 + pmax_fm::Float64 + emax::Int64 + Nnmax::Int64 + chi_order::Int64 + calc_NN::Bool + calc_3N::Bool + coulomb::Bool + calc_EperA::Bool + hw::Float64 + srg::Bool + srg_lambda::Float64 + tbme_fmt::String + fn_tbme::String + pottype::String + LambdaSFR::Float64 + target_nlj::Vector{Vector{Int64}} + v_chi_order::Int64 + n_mesh_P::Int64 + Pmax_fm::Float64 + kF::Float64 + 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 +- `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}}}` +- `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` +- `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} + Rnl::Array{Float64,3} + xrP_fm::Vector{Float64} + xrP::Vector{Float64} + wrP::Vector{Float64} + RNL::Array{Float64,3} + lsjs::Vector{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 + 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. +""" +function init_chiEFTparams(;fn_params="optional_parameters.jl",use_hw_formula = 0,Anum = -1,io=stdout) + n_mesh = 50 + pmax_fm = 5.0 + emax = 4 + Nnmax= 20 + chi_order = 3 + calc_NN = true + calc_3N = false + hw = 20.0 + if use_hw_formula != 0; hw = hw_formula(Anum,use_hw_formula); end + srg = true + 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 + coulomb = true + pottype = "em500n3lo" + target_nlj=Vector{Int64}[] + v_chi_order = 0 + n_mesh_P = 10 + 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,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) + 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) + end + return params +end + +""" + read_chiEFT_parameter!(fn,params) +Function to overwrite params from the parameter file `fn`. +""" +function read_chiEFT_parameter!(fn,params::chiEFTparams;io=stdout) + include(fn) + if @isdefined(n_mesh); params.n_mesh = n_mesh ; end + if @isdefined(pmax_fm); params.pmax_fm = pmax_fm ; end + if @isdefined(emax); params.emax = emax; end + if @isdefined(Nnmax); params.Nnmax = Nnmax; end + if @isdefined(chi_order); params.chi_order = chi_order; end + if @isdefined(calc_NN); params.calc_NN = calc_NN; end + if @isdefined(calc_3N); params.calc_3N = calc_3N; end + if @isdefined(hw); params.hw = hw; end + if @isdefined(srg); params.srg = srg; end + if @isdefined(srg_lambda); params.srg_lambda = srg_lambda; end + if @isdefined(tbme_fmt); params.tbme_fmt = tbme_fmt; end + 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 + if @isdefined(Pmax_fm); params.Pmax_fm = Pmax_fm; end + if @isdefined(kF); params.kF = kF; end + if occursin("emn",params.pottype) + params.LambdaSFR = ifelse(pottype=="emn500n4lo",700.0,650.0) + end + if @isdefined(BetaCM); params.BetaCM = BetaCM; 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=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)) + println(io,"$fieldname = ",getfield(params,fieldname)) + end + println(io,"-----------------------------") + end + 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 in eachindex(a) + hit += ifelse(a[i]==b[i],1,0) + end + return ifelse(length(a)==hit,1.0,0.0) +end + +function owtkey!(tkey,n,l,j,tz) + tkey[1]=n; tkey[2]=l; tkey[3]=j; tkey[4]=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,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,dWS,tkeys;ofst=0) + + tbme_fmt = params.tbme_fmt + target_nlj = params.target_nlj + + @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) + owtkey!(tkeys[4],nd,ld,jd,izd) + 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])) + 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) + d = ifelse(izd==-1,id,id+ofst) + if length(target_nlj) != 0 + if get(nljdict,a,0) == 0; continue;end + if get(nljdict,b,0) == 0; continue;end + if get(nljdict,c,0) == 0; continue;end + if get(nljdict,d,0) == 0; continue;end + end + ra = a; rb = b; rc=c; rd=d + fac = 1.0 + if a > b + ra = b; rb = a + fac *= (-1.0)^(div(nljsnt[a][3]+nljsnt[b][3],2)+Jtot+1) + end + if c > d + ra = d; rd = c + fac *= (-1.0)^(div(nljsnt[c][3]+nljsnt[d][3],2)+Jtot+1) + end + fa = ra; fb =rb; fc=rc; fd=rd + if ra > rc + fa=rc;fb=rd;fc=ra;fd=rb + else + if rb > rd + fa=rc;fb=rd;fc=ra;fd=rb + end + end + if length(target_nlj) != 0 + fa = nljdict[fa]; fb = nljdict[fb] + fc = nljdict[fc]; fd = nljdict[fd] + end + owtkey!(tkeys[1],na,la,ja,iza) + 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,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)) + 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(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,tv2n3n);write(io,vpp) + end + end + end + end + return nothing +end + +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\"" + @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$(myrank).dat","w") + elseif fn !="" + io = open(fn,"w") + else + io = open("logfile.dat","w") + end + if use_stdout; io = stdout; end + return io +end + +function write_spes(chiEFTobj::chiEFTparams,io,nljsnt,lp,nTBME,nljdict;bin=false) + hw = chiEFTobj.hw + target_nlj = chiEFTobj.target_nlj + ## header part + if length(target_nlj)!=0 + ln = length(target_nlj) + if bin + write(io, ln); write(io, ln); write(io, 0);write(io, 0) + else + println(io,@sprintf("%4i", ln),@sprintf("%4i",ln), + @sprintf("%3i", 0),@sprintf("%3i", 0)) + end + else + if bin + write(io, lp); write(io,lp); write(io,0); write(io,0) + else + println(io,@sprintf("%4i", lp),@sprintf("%4i",lp), + @sprintf("%3i", 0),@sprintf("%3i", 0)) + end + end + for tz = -1:2:1 + for i in eachindex(nljsnt) + n,l,j = nljsnt[i] + if target_nlj != [] + ii = ifelse(tz==-1,i,i+lp) + t = get(nljdict,ii,0) + if t==0; continue;end + if bin + write(io,nljdict[ii]) + write(io,n); write(io,l); write(io,j); write(io,tz) + else + println(io,@sprintf("%4i",nljdict[ii]), + @sprintf("%4i", n),@sprintf("%4i", l), + @sprintf("%4i", j), @sprintf("%4i", tz)) + end + else + if bin + write(io,ifelse(tz==-1,i,i+lp)) + write(io,n);write(io,l);write(io,j);write(io,tz) + else + println(io,@sprintf("%4i", ifelse(tz==-1,i,i+lp)), + @sprintf("%4i", n),@sprintf("%4i", l), + @sprintf("%4i", j), @sprintf("%4i", tz)) + end + end + end + end + tx = "" + hit = 0 + for tz = -1:2:1 + for (i,tmp) in enumerate(nljsnt) + n,l,j=tmp + SPE = (2*n+l+3/2) * 0.5 + if target_nlj != [] + ii = ifelse(tz==-1,i,i+lp) + t = get(nljdict,ii,0) + if t==0; continue;end + end + hit += 1 + for (k,tmp2) in enumerate(nljsnt) + if k <= i;continue;end + nn,ll,jj=tmp2 + if nn!=n && ll==l && jj==j + hit +=1 + end + end + end + end + if bin; write(io,hit); write(io,10);write(io,hw); end + for tz = -1:2:1 + for (i,tmp) in enumerate(nljsnt) + n,l,j=tmp + SPE = (2*n+l+3/2) * 0.5 + fi = i + if target_nlj != [] + ii = ifelse(tz==-1,i,i+lp) + t = get(nljdict,ii,0) + if t==0; continue;end + fi = nljdict[ii] + if bin + write(io,fi);write(io,fi);write(io,SPE) + else + tx *= @sprintf("%4i", fi)* @sprintf("%4i", fi)* @sprintf("%16.8f",SPE)*"\n" + end + else + fi = ifelse(tz==-1,i,i+lp) + if bin + write(io,fi);write(io,fi);write(io,SPE) + else + tx *= @sprintf("%4i", fi)* @sprintf("%4i", fi)* @sprintf("%16.8f",SPE)*"\n" + end + end + for (k,tmp2) in enumerate(nljsnt) + if k <= i;continue;end + nn,ll,jj=tmp2 + if nn!=n && ll==l && jj==j + kin = kinetic_ob(tmp,tmp2) + if bin + write(io,ifelse(tz==-1,i,i+lp));write(io,ifelse(tz==-1,k,k+lp));write(io,kin) + else + tx *= @sprintf("%4i", ifelse(tz==-1,i,i+lp))* @sprintf("%4i", ifelse(tz==-1,k,k+lp))* @sprintf("%16.8f",kin)*"\n" + end + end + end + end + end + if bin + write(io,nTBME); write(io,10);write(io,hw) + else + println(io,@sprintf("%5i",hit)*@sprintf("%5i",10)*@sprintf("%8.3f", hw)) + print(io,tx) + println(io,@sprintf("%5i",nTBME)*@sprintf("%5i",10)*@sprintf("%8.3f", hw)) + end + 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 $tx rank ",fullrank) + for trank = 1:fullrank + println("rank=",@sprintf("%4i",trank), " sval ",Sig[trank]) + end + println("norm V-V' ",norm(vmat-Vtilde,2)) + end + vmat .= Vtilde + end +end + + +""" + write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int;label="") + +""" +function write_onshell_vmom(chiEFTobj::ChiralEFTobject,pnrank::Int,target_LSJ;label="") + n_mesh = chiEFTobj.params.n_mesh + dict_pwch = chiEFTobj.dict_pwch[pnrank] + xr = chiEFTobj.xr_fm + V12mom = chiEFTobj.V12mom + tx1d="" + itt = 2 *(pnrank -2) + for i= 1:n_mesh + x = xr[i] + tx = @sprintf("%18.8e", x) + for tmp in target_LSJ + L,Lp,S,J = tmp + V12idx = get(dict_pwch,[itt,L,Lp,S,J],-1) + if V12idx==-1 + tx *= @sprintf("%18.8e",0.0) + else + v = V12mom[V12idx][i,i] + tx *= @sprintf("%18.8e",v) + end + end + tx *= "\n" + tx1d *= tx + end + io = open("vmom_1d_"*label*".dat","w") + print(io," ") + for tmp in target_LSJ + L,Lp,S,J = tmp + ctext = string(2*S+1) * chara_L[L+1] * string(J) + print(io," "*ctext,tmp) + end + println(io,"") + println(io,rstrip(tx1d)) + close(io) + return nothing +end + +""" + print_vec(s,v;ine=false) + +function to print float vectors more readable. This is usuful for debug. +""" +function print_vec(s,v,io=stdout;ine=false,long=false) + s *= " " + for i = 1:length(v) + if ine + s *= @sprintf "%9.1e" v[i] + else + if long + s *= @sprintf "%15.8f" v[i] + else + s *= @sprintf "%10.4f" v[i] + end + end + end + println(io,s) +end + +""" + momplot(xr,V12mom,tdict,pnrank,llpSJ_s;ctext="",fpath="") + +plot nn potential in partial wave over relative momentum space +""" +function momplot(xr,V12mom,tdict,pnrank,llpSJ_s;ctext="",fpath="") + tfdat = [] + if fpath != ""; xf,yfs = compfdat(fpath); end + itt = 2 *(pnrank -2) + tv = zeros(Float64,n_mesh) + for vidx = 1:7 + l,lp,S,J= llpSJ_s[vidx] + V12idx = get(tdict,[itt,l,lp,S,J],-1) + if V12idx==-1;println("V12idx==$V12idx");continue;end + V = V12mom[V12idx] + tx = "" + cS = ifelse(S==0,"1","3") + if l==lp + tx=ctext*cS*chara_L[l+1]*string(J) + else + tx =ctext*cS*chara_L[l+1]*string(J) + tx *= "_"*cS*chara_L[lp+1]*string(J) + end + for i =1:n_mesh; tv[i] = V[i,i]; end + if fpath != ""; tfdat = [xf,yfs[vidx]];end + pw_plt(tx,xr,V,tv,pnrank;fdat=tfdat) + end + return nothing +end + +""" + pw_plt(tx,xr,z,zds,pnrank;fdat=[]) + + fdat: normally no need to specify. optional array to specify text file for cross check +""" +function pw_plt(tx,xr,z,zds,pnrank;fdat=[]) + tls = ["pp","pn","nn"] + cpnrank = tls[pnrank] + xr *= 1.0/hc; yr = copy(xr) + fig = plt.figure(figsize=(10,4)) + axs = [fig.add_subplot(121),fig.add_subplot(122)] + axs[2].set_xlabel(latexstring("p ")*" [fm"*latexstring("^{-1}")*"]") + axs[2].set_ylabel(latexstring("p'")*" [fm"*latexstring("^{-1}")*"]") + CS = axs[2].contourf(xr, yr, z) + fig.colorbar(CS) + axs[1].set_xlabel(latexstring("p=p' ")*" [fm"*latexstring("^{-1}")*"]") + axs[1].set_ylabel(latexstring("V(p,p)")*" [MeV fm"*latexstring("^3")*"]") + axs[1].plot(xr,zds,marker="o",markersize=2) + if fdat != [] + axs[1].plot(fdat[1],fdat[2],marker="x",markersize=2,alpha=0.4,label="Fortran") + axs[1].legend() + end + axs[1].grid(color="gray",linestyle="dotted") + plt.savefig("pic/chiEFT_"*tx*"_"*cpnrank*".pdf",pad_inches=0) + plt.close() +end + +function compfdat(inpf) + f = open(inpf,"r");lines = readlines(f);close(f) + xs = Float64[] + ys = [ Float64[] for i=1:7] + for line in lines + tl = split(line) + tmp = map(x->parse(Float64,x),tl) + push!(xs,tmp[1]) + for i=2:length(tmp); push!(ys[i-1],tmp[i]);end + end + return xs,ys +end 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..73b95539 --- /dev/null +++ b/src/chiEFTint/threebody_JacobiHO.jl @@ -0,0 +1,1192 @@ +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,to) + 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,to) + N3max = params.N3max + Rnls_r,Rnls_p = prep_Rnls(params) + ps = params.meshpoints.ps + ws = params.meshpoints.wps + @timeit to "Zs" Z0s,Z0Xs,fKs,fKXs = prep_Z0s_Z0Xs_fKs(params) + 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}}}}}() + 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) + 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) + for n2p = 0:div(e2p,2) + l2p = e2p - 2*n2p + tkey2p = get_nkey3(e2p,n2p,l2p) + key_bra = get_nkey4(n1,l1,n2,l2) + key_ket = get_nkey4(n1p,l1p,n2p,l2p) + 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 + end + end + 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) + 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 + tfunc = ifelse(regulator=="local",inner_local,inner_nonlocal) + return tfunc(params3N,to) +end + +function Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) + labframe = true + if labframe + #calculation of 3NF in laboratory frame(???) + print("Calculating CFPs") + @timeit to "chJPT" JPTs,cfps = calc_channel_JPT(params3N,to) + 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 + 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 + 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 + @error "warn! something is wrong @JPT $JPT channel : $val" + 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_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 + idx_dict_JPT[[J,P,T]] = idx_JPT + notmp = nptmp = 0 + for N = 0:N3max + nphys,north = cfpdims[idx_JPT][N+1] + dict_JPTN_dim["orth"][idx_JPT][N] = [north,notmp] + dict_JPTN_dim["phys"][idx_JPT][N] = [nphys,nptmp] + notmp += north + nptmp += nphys + end + 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 + 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_JPTN_dim,params3NF,LECs,inner_integ;debug=debug) + end + end + return dict_JPTN_dim,idx_dict_JPT +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_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_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) + 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_JPTN_dim["phys"][idx_JPT][N_bra][2] + ibra_p_fin = ibra_p_ini + nphys_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 + 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_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] + 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("%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)) + + 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 "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 +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_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] + 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 = max(params.N3max + 1 + 1 + 2 + 2,2*N3max) # will be truncated + ps = params.meshpoints.ps + ws = params.meshpoints.wps + Z0s = Dict{Int64,Float64}() + Z0Xs = Dict{Int64,Float64}() + 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) + for X = 0:Xmax + 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 + 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_lj) + d6j_int = params3NF.dWS.d6j_int + 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) + + 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 = 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 + return coeffE * tdot * (hats * phase * X6js) +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_lj) + if tdot == 0.0; return 0.0; end + + d6j_int = params3NF.dWS.d6j_int + 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 = 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 + 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 + 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 + 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 + 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_lj) + if tdot == 0.0; return 0.0; end + + d6j_int = params3NF.dWS.d6j_int + 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) * 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 + + 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) * 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) * 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 * 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 = call_d6j(b_j12*2,k_j12*2,Z*2,k_j3,b_j3,dJ123,d6j_lj) + if z6j1 == 0.0;continue;end + + z6j2 = call_d6j_nond(V,1,Z,1,X,K,d6j_int) + if z6j2 ==0.0; continue;end + + 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 + + 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_lj) + 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_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 = 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) + + 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 + 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) * 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) * call_dcgm0(R,k_l3,b_l3,dcgm0) + 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 + 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) * call_dcgm0(Y,1,V,dcgm0) * V9j * R9j *y6j + if Yfac == 0.0; continue;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 * 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 + 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) * 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 + 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) + 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 + if Z_c4 == 0.0;continue;end + + 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 * 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 + 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 + 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 + end + end + end + end + end + end + 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 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 1257d226..afabb426 100644 --- a/src/chiEFTint/threebodyforce.jl +++ b/src/chiEFTint/threebodyforce.jl @@ -1,364 +1,285 @@ -""" -under construction... -""" +struct dWS3N + dtri::Dict{Int64,Float64} + dcgm0::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}}} +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} -end +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 +struct params3b + e2max::Int64 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} - dWS::dWS3n + pmax3::Float64 + rmax3::Float64 + meshpoints::mesh_3NF + LECs::LECs + dWS::dWS3N + main_basis::String + regulator::String end -function test3NF(;target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"]) - 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 - TFrenorm = false - Np = Nq = 25; pmax3 = 8.0 - e3max = 8 - L3max = 0 # to be 4 - 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) +struct channel3b_Jj + dJ123::Int64 + dT123::Int64 + P123::Int64 + L12::Int64 + S12::Int64 + J12::Int64 + T12::Int64 + dj3::Int64 + l3::Int64 +end - labframe = true - if labframe - #calculation of 3NF in laboratory frame - @timeit to "ch" calc_channel_T(params,to) - else - #solve three-body system - end - show(to, allocations = true,compact = false);println("") - #base3NF = params3b(e3max,hw,TFrenorm) +struct state_Jacobi + p::Float64 + q::Float64 + alpha::channel3b_Jj 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 +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 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 dev_param3NF() + TFrenorm = false + 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 = 4 + N3max = 10 # to be 40? + j3max = 9 # said to be sufficient, but can be e3max*2 + 3 -function check_binexists(ich,JPT,params;dirname="./cfps/") - fname = make_cfpbinname(JPT,params;dirname=dirname) - return isfile(fname) + # for check + N3max = 5 + j3max = 9 + e3max = 3 + + L3max = min(N3max,div(j3max-1,2)) + J12max = 2*j3max + chiorder3b = 2 # NNLO + 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 +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 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 $j3 ") - end - r = anti_op_isospin(dWS,n12,l12,s12,j12,t12,n3,l3,j3, - n12,l12,s12,j12,t12,n3,l3,j3,j,t, - to) - push!(diag,r) - end - end - end - end - end - end +function test3NF(;param_str="dev",target_LECs=["c1_NNLO","c3_NNLO","c4_NNLO","cD","cE"],fn_params="optional_parameters.jl") + to = TimerOutput() + io = select_io(false,"",[]) + paramsNN = init_chiEFTparams(;io=io,fn_params=fn_params) + LECs = read_LECs(paramsNN.pottype) + params3N = get_params3N(param_str,paramsNN,LECs,to) + if params3N.main_basis == "Jacobi" # K.Hebeler type + Calc_3NF_in_Jacobi_coordinate(params3N,LECs,to) + elseif params3N.main_basis == "JacobiHO" # P.Navratil type + Calc_3NF_in_JacobiHO_coorrdinate(params3N,LECs,to) + else + @error "main_basis=$main_basis is not supported" end - north = Int(round(sum(diag))) - push!(cfpdim,[ndim,north]) - end - return nothing + show(to, allocations = true,compact = false);println("") 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 - 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 +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 -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) - 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() +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" end - end - if north != hit; println("warn! something is wrong for north");exit();end - return nothing + + dWS = prep_dWS3N(N3max,J12max,j3max,to) + + meshpoints = make_3b_mesh_mats(pmax3,Np,Nq,Nangle) + return params3b(e2max,e3max,N3max,L3max,j3max,J12max,hw,chiorder3b,Lambda3NF,LambdaChi,TFrenorm,pmax3,rmax3,meshpoints,LECs,dWS,main_basis,regulator) end -""" - prep_dWS3n(e3max,N3max) +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 - 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) - 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) - 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) + 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(params::params3b, + n12,l12,s12,j12,t12,n3,l3,j3, + n45,l45,s45,j45,t45,n6,l6,j6,jtot,ttot, + to) + 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) + hit = 0 + 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)) + 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 + 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 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 - end - end - end - end - end - end + tmp = (-1.0)^(s12 + t12 + s45 + t45) + tmp *= sqrt((2*t12+1)*(2*t45+1)) + 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 && + 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 - #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) -end + return vec +end """ - overwrite_key6!(s12,S,s45,key) - -overwrite key for 6j symbols +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 overwrite_key6!(s12,S,s45,key) - key[1]=s12; key[2]=S; key[3]=s45 - return nothing +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 """ - overwrite_key9!(l12,s12,j12,l3,j3,Lam,stot,jtot,key) - -overwrite key for 9j symbols +<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 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 +function IsospinDot(t_ij::Int,t_kl::Int,dT::Int,d6j) + 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) + r = fac * w6j1 * w6j2 * hat(t_ij) * hat(t_kl) + return r end """ - anti_op_isospin(dWS,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. +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 anti_op_isospin(dWS, - 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() +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/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/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 5ea069e9..3c72ab1a 100644 --- a/src/hartreefock.jl/def_struct.jl +++ b/src/hartreefock.jl/def_struct.jl @@ -72,22 +72,23 @@ struct chan2b Tz::Int64 prty::Int64 J::Int64 - kets::Vector{Vector{Int64}} + kets::Vector{NTuple{2,Int64}} + nkets::Int64 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]` -- `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{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 +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_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} + dict_ch_JPT::Dict{UInt64,VdictCh} + dict_ch_idx_from_ket::Vector{Dict{UInt64,NTuple{2,Int64}}} + dict_idx_from_chket::Vector{Dict{Vector{Int64},Int64}} end """ @@ -105,24 +106,29 @@ 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}} - dict_ich_idx_from_ketcc::Vector{Dict{Int64,Int64}} + copy_1bmat::Vector{Matrix{Float64}} + 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}} @@ -134,7 +140,7 @@ 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 @@ -207,15 +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 """ @@ -242,7 +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) @@ -250,12 +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 """ @@ -291,7 +297,8 @@ 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 @@ -306,6 +313,7 @@ mutable struct IMSRGobject smax::Float64 dsmax::Float64 maxnormOmega::Float64 + magnusmethod::String eta::Operator Omega::Operator eta_criterion::Float64 @@ -318,28 +326,13 @@ 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 -- `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} - 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} + dtri::Dict{Int64,Float64} + dcgm0::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 - - diff --git a/src/hartreefock.jl/hf_mbpt.jl b/src/hartreefock.jl/hf_mbpt.jl index 4da781db..f099c2fc 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 @@ -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 @@ -74,15 +74,15 @@ function HF_MBPT2(binfo,modelspace,fp,fn,e1b_p,e1b_n,Chan2b,Gamma;verbose=false) end end end - if verbose - println("EMP2 ",@sprintf("%9.3f",EMP2)," 1b ",@sprintf("%9.3f",EMP2_1b), + 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 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,dWS,Gamma,to;io=stdout) Calculate 2nd order correction to HF energy ```math @@ -118,9 +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) - p_sps = modelspace.p_sps - n_sps = modelspace.n_sps +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 sps = modelspace.sps holes = modelspace.holes particles = modelspace.particles @@ -129,7 +128,7 @@ 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 @@ -144,15 +143,15 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to 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 @@ -160,12 +159,12 @@ function HF_MBPT3(binfo,modelspace,e1b_p,e1b_n,Chan2b,dict_2b_ch,dict6j,Gamma,to 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 @@ -179,16 +178,12 @@ 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 = 1:length(allps) + @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 @@ -201,7 +196,6 @@ 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 @@ -211,7 +205,7 @@ 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 @@ -227,10 +221,10 @@ 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 @@ -243,47 +237,45 @@ 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("pp ",@sprintf("%9.3f",EMP3_pp)," hh ",@sprintf("%9.3f",EMP3_hh), - " ph ",@sprintf("%9.3f",EMP3_ph)," EMP3 ",@sprintf("%9.3f",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 -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 \\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} ``` """ -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 + 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 59868adb..5f57b7a2 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" @@ -94,8 +85,8 @@ function rm_comment(lines) nlines = [] for line in lines line = strip(line) - if length(line)>1 - if startswith(line,"!") + if length(line) > 0 + if startswith(line,"!")||startswith(line,"#") continue end end @@ -117,22 +108,28 @@ 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,[0.0],[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,[0.0],[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]) @@ -140,44 +137,55 @@ 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,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)] - totJ = parse(Float64,cJ); Vjj = parse(Float64,cVjj); Vpp = parse(Float64,cVpp) + 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) + tkey[3] = parse(Int64,ck) + tkey[4] = parse(Int64,cl) + 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 - 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; 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] ] + if !haskey(tdict,nkey) + 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 @@ -192,16 +200,21 @@ 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,p_sps[i]) + dict_snt2ms[i] = msidx + dict_ms2snt[msidx] = i + msidx +=1 + push!(sps,n_sps[i]) + dict_snt2ms[i+lpn_calc] = msidx + dict_ms2snt[msidx] = i+lpn_calc end return sps,Dict1b(dict_snt2ms,dict_ms2snt) end @@ -209,9 +222,6 @@ 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 @@ -219,49 +229,70 @@ 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 +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) 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,0.0,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) - 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,0.0,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,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]] + tkey = zeros(Int64,4) + org_ijkl = [read(f,Int16) for k=1:4];tkey .= org_ijkl + totJ = read(f,Int16) + if use_Float64 + Vjj = read(f,Float64); Vjj_2n3n = read(f,Float64); Vpp = read(f,Float64) + else + Vjj = Float64(read(f,Float32)); Vjj_2n3n = Float64(read(f,Float32)); Vpp = Float64(read(f,Float32)) end - totJ = read(f,Int16); Vjj = read(f,Float64); Vpp = read(f,Float64) + 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 @@ -274,55 +305,69 @@ function readsnt_bin(sntf,binfo,to) 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] - 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 - if t == false - tdict[nkey] = [ [totJ,V2b,Vjj,Vpp*hw,Vcm] ] + tJ = totJ * 1.0 + if !haskey(tdict,nkey) + tdict[nkey] = [ [tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm] ] else - push!(tdict[nkey],[totJ,V2b,Vjj,Vpp*hw,Vcm]) - end + push!(tdict[nkey],[tJ,V2b,Vjj,Vjj_2n3n,Vpp*hw,Vcm]) + end end close(f) return sps,dicts1b,dicts end -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 +function check_truncated_abcd(tkey,lp,lpn_calc,idxofst,dict_snt2ms,to) + tf = true + for k in eachindex(tkey) + org_sntidx = tkey[k] + 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 + end + end + return tf 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 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 """ 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 @@ -346,32 +391,31 @@ function store_1b2b(sps,dicts1b,dicts,binfo) v1b[ith,jth] = v1b[jth,ith] = tmp end end - end - - ### store two-body part - dictTBMEs = [ Dict{Vector{Int64},Float64}( ) for pnrank=1:3] + 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] 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 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 - 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}[ ]) @@ -382,59 +426,64 @@ 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,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] 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,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])) 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,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 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) + Hamil = Operator([0.0],[p1b,n1b],V2,[true],[false]) return Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq end +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] + 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[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,vmono2n3n +end + function get_pn_sps(sps) dim1b = div(length(sps),2) p_sps = sps[1:2:2*dim1b-1] @@ -491,17 +540,18 @@ 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) 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) @@ -528,7 +578,7 @@ function def_chan2b(binfo,dicts,sps,Chan1b) 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 @@ -536,16 +586,24 @@ function def_chan2b(binfo,dicts,sps,Chan1b) 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)) + + 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] @@ -559,45 +617,40 @@ function def_chan2b(binfo,dicts,sps,Chan1b) 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] /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 end end - push!(V2b, vmat) + push!(V2b, vmat) end 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}}( ) 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[1+div(Tz+2,2)][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) - 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_nkey3_ketJ(ket[1],ket[2],J) + 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 + return chan2bD(Chan2b,dict_2b_ch,dict_ch_idx_from_ket,dict_idx_from_chket),Gamma,maxnpq,V2b 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 @@ -634,7 +687,6 @@ 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] @@ -649,41 +701,30 @@ 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 = 0.0 - for t in ts; vmono += (2*t[1]+1) * t[2]; end - tdict[tkey] = vmono *sqfac - - #exchange term + 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 - 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,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 - 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,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 @@ -714,7 +755,7 @@ 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 918d6e57..76475c17 100644 --- a/src/hartreefock.jl/main.jl +++ b/src/hartreefock.jl/main.jl @@ -1,50 +1,51 @@ """ 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 - `hw` hbar omega -- `emax` emax for HF/IMSRG +- `emax_calc` emax for HF/IMSRG # Optional Arguments - `verbose=false` to see detailed stdout for HF - `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;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",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() - 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) - end - @timeit to "PreCalc 9j&HOBs" d9j,HOBs = PreCalcHOB(chiEFTparams,d6j_int,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) 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 + 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,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) 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}[] @@ -54,41 +55,80 @@ function hf_main(nucs,sntf,hw,emax;verbose=false,Operators=String[],is_show=fals end Aold = A 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) - print(io,"target: $tnuc Ref. => Z=$Z N=$N ") + 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) - #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) + 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 - imsrg_main(binfo,Chan1b,Chan2bD,HFobj,dictsnt,d9j,HOBs,dict6j,valencespace,Operators,MatOp,to) + 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 - Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to) + @timeit to "Rp2" begin + Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) + eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,dWS,MatOp,to;io=io) + end end + if return_obj; return HFobj;end end Aold = A 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 + +""" + 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) + emax = chiEFTobj.params.emax + hw = chiEFTobj.params.hw + sntf = chiEFTobj.params.fn_tbme + nuc = def_nuc(nucs[1],ref,corenuc) + Z = nuc.Z; N=nuc.N; A=nuc.A + 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,hw) + Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) + dictTBMEs = dictsnt.dictTBMEs + MatOp = Matrix{Float64}[] + if "Rp2" in Operators + MatOp = [ zeros(Float64,maxnpq,maxnpq) for i=1:2*nthreads()] + end + 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) + if i > 1 + recalc_v!(A,dicts) + update_1b!(binfo,sps,Hamil) + 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,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,dWS,MatOp,to;io=io) + end + end return true end @@ -120,9 +160,9 @@ 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 @@ -130,48 +170,7 @@ function update_dicts_withHCM!(HCM::Operator,Chan2bD,dicts) 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` -""" -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 - emax = chiEFTobj.params.emax - hw = chiEFTobj.params.hw - sntf = chiEFTobj.params.fn_tbme - nuc = def_nuc(nucs[1],ref,corenuc) - 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) - dicts = make_dicts_formem(nuc,dicts1b,dict_TM,sps) - Hamil,dictsnt,Chan1b,Chan2bD,Gamma,maxnpq = store_1b2b(sps,dicts1b,dicts,binfo) - dictTBMEs = dictsnt.dictTBMEs - MatOp = Matrix{Float64}[] - if "Rp2" in Operators - MatOp = [ zeros(Float64,maxnpq,maxnpq) for i=1:2*nthreads()] - end - 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) - if i > 1 - recalc_v!(A,dicts) - update_1b!(binfo,sps,Hamil) - 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) - if "Rp2" in Operators - Op_Rp2 = InitOp(Chan1b,Chan2bD.Chan2b) - eval_rch_hfmbpt(binfo,Chan1b,Chan2bD,HFobj,Op_Rp2,d9j,HOBs,dict6j,MatOp,to) - end - end - return true -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 @@ -189,7 +188,7 @@ function make_dicts_formem(nuc,dicts1b,dict_TM,sps) 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) @@ -202,15 +201,16 @@ function make_dicts_formem(nuc,dicts1b,dict_TM,sps) 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 @@ -250,10 +250,10 @@ 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 @@ -264,16 +264,16 @@ 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) - tmp[i][2] = tmp[i][3] + tmp[i][4]/A + tmp[i][5] *A + for i in eachindex(tmp) + #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 @@ -287,7 +287,6 @@ 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) @@ -354,10 +353,10 @@ 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 @@ -483,7 +482,7 @@ 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 @@ -591,12 +590,12 @@ 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) 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 @@ -612,13 +611,13 @@ 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) @@ -629,28 +628,28 @@ 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) - exists = get(amedata,binfo.nuc.cnuc,false) + 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,dWS,Gamma,to;io=io) + exists = get(ame2020data,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), - " E_MBPT(3) = ",@sprintf("%12.4f",E0+EMP2+EMP3)," Eexp: "*@sprintf("%12.3f", Eexp)) + 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 println("") 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 """ - 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 @@ -658,10 +657,9 @@ 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,inttype="snt",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) @@ -687,7 +685,7 @@ 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) @@ -699,10 +697,11 @@ 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") + 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) @@ -713,7 +712,7 @@ 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 @@ -752,9 +751,6 @@ 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 @@ -762,9 +758,6 @@ 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 @@ -785,6 +778,7 @@ 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 @@ -806,6 +800,7 @@ 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 @@ -825,8 +820,8 @@ 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 @@ -834,8 +829,8 @@ 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 @@ -848,14 +843,14 @@ 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 - vmono = dict_pn[tkey] - Vt_pn[idx_i,idx_j] += rho_ab * vmono + tkey[1] = i;tkey[3] = j; tkey[2] = a; tkey[4] = b + 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 @@ -868,7 +863,6 @@ 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 @@ -878,16 +872,16 @@ 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 @@ -901,13 +895,13 @@ 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/src/hartreefock.jl/operator.jl b/src/hartreefock.jl/operator.jl index d3860f0f..45b27463 100644 --- a/src/hartreefock.jl/operator.jl +++ b/src/hartreefock.jl/operator.jl @@ -2,12 +2,12 @@ aOp!(Op::Operator,a::Float64) function to multiply scaler to an operator. """ -function aOp!(Op::Operator,a) - Op.zerobody[1] *= a +function aOp!(Op::Operator,a::Float64) + Op.zerobody .*= 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 @@ -17,24 +17,43 @@ 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 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 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::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 + 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) 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 @@ -42,7 +61,7 @@ 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 @@ -69,11 +88,12 @@ 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 """ -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 @@ -125,12 +145,12 @@ 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 @@ -158,7 +178,7 @@ 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) @@ -169,7 +189,7 @@ 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 +277,7 @@ 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 +285,8 @@ 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 @@ -344,7 +365,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; 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? @@ -358,12 +379,12 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; 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 @@ -377,7 +398,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; 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 @@ -393,10 +414,10 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; 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] @@ -409,7 +430,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -424,7 +445,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -439,7 +460,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -447,7 +468,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -455,7 +476,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -463,7 +484,7 @@ function Calc_Expec(binfo,Chan1b,Chan2b,HFobj,Op_Rp2,dict_2b_ch,dict6j,MatOp,to; # 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 @@ -477,7 +498,7 @@ 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] @@ -493,7 +514,6 @@ 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 +523,7 @@ 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 +537,19 @@ 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 +577,14 @@ 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 @@ -576,15 +593,18 @@ 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 + + d9j_lsj = dWS.d9j_lsj + dictHOB = dWS.dictHOB + for Sab = 0:1 + Scd = Sab + 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 = 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 - Scd = Sab; Lcd = Lab - njcd = tdict9j[div(jc,2)+1][lc+1][div(jd,2)+1][ld+1][Lab+1] + Lcd = Lab + 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) @@ -596,35 +616,13 @@ 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 @@ -661,7 +659,7 @@ 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 @@ -672,20 +670,20 @@ 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) -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) +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 @@ -693,7 +691,7 @@ 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 @@ -711,17 +709,17 @@ 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) - getNormalOrderedO(binfo,HFobj,Op_Rp2,Chan1b,Chan2bD,dict6j,to) + println(io," HF point proton radius ",@sprintf("%12.6f", sqrt(Rpp))," charge radius ",Rch," ",ctxt) + getNormalOrderedO(HFobj,Op_Rp2,Chan1b,Chan2bD,to) return nothing 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,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 @@ -729,8 +727,8 @@ 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) - getNormalOrderedO(binfo,HFobj,Op_Rp2,Chan1b,Chan2bD,dict6j,to;firstNO=true) + 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 Rch_HF = sqrt(Rch2_HF) @@ -741,18 +739,64 @@ function eval_rch_imsrg(binfo,Chan1b,Chan2bD,HFobj,IMSRGobj,PandyaObj,dict_9j_2n 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,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) + 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 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, 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_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) + 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) + 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] + 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,d6j_defbyrun,PandyaObj,to) + 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)) @@ -760,11 +804,11 @@ 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 @@ -772,7 +816,7 @@ function getNormalOrderedO(binfo,HFobj,targetOp,Chan1b,Chan2bD,dict6j,to;verbose 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 @@ -784,7 +828,7 @@ function getNormalOrderedO(binfo,HFobj,targetOp,Chan1b,Chan2bD,dict6j,to;verbose 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 @@ -805,15 +849,15 @@ function getNormalOrderedO(binfo,HFobj,targetOp,Chan1b,Chan2bD,dict6j,to;verbose 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 diff --git a/test/Manifest.toml b/test/Manifest.toml index 25f1e8e3..a0bccd94 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 = "1.8.5" manifest_format = "2.0" +project_hash = "b6db5bfdddcc76e394ed6ea8876f39e7b0678fcd" + +[[deps.ArgTools]] +uuid = "0dad84c5-d112-42e6-8d28-ef12dabb789f" +version = "1.1.1" + +[[deps.Artifacts]] +uuid = "56f22d72-fd6d-98f1-02f0-08ddc0907c33" [[deps.Base64]] uuid = 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b/test/Project.toml @@ -1,2 +1,15 @@ [deps] +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" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" +TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f" +WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b" 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 diff --git a/test/optional_parameters.jl b/test/optional_parameters.jl index 2f26697c..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 = 4 calc_NN = true -calc_3N = false +calc_3N = false hw = 20.0 srg = false tbme_fmt = "snt.bin" -pottype="emn500n4lo" +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 new file mode 100644 index 00000000..6252f617 --- /dev/null +++ b/test/optional_parameters_snt.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" +chi_order = 3; pottype="em500n3lo" + +### --- IMSRG --- +smax = 500.0 +dsmax = 0.5 +denominatorDelta=0.0 diff --git a/test/runtests.jl b/test/runtests.jl index ccda7f52..45ee4738 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -1,19 +1,63 @@ using NuclearToolkit using Test -@testset "NuclearToolkit.jl" begin - - ### generate NN potential - @test make_chiEFTint() - ### HFMBPT & VS-IMSRG calculation - hw = 20; emax=2 - nuc = "He4"; core = "He4"; vspace="p-shell" - sntf = "tbme_emn500n4lo_barehw20emax2.snt.bin" - @test hf_main([nuc],sntf,hw,emax;verbose=false,doIMSRG=true,corenuc=core,ref="nuc",valencespace=vspace) +@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,verbose=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 + @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 + 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(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(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 ((Eref[1]-Ens[1])^2 + (Eref[2] - Ens[2])^2) < 1.e-6 + end + end - ## 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) - + # @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