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compat updated #93

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Aug 23, 2023
Merged

compat updated #93

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93a73e6
compat updated
SotaYoshida Aug 23, 2023
4569899
Update log_sample_script.txt
SotaYoshida Aug 23, 2023
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2 changes: 2 additions & 0 deletions Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,8 +29,10 @@ Combinatorics = "1"
FLoops = "0.2"
Glob = "1"
HDF5 = "0.16"
KrylovKit = "0.6"
LaTeXStrings = "1"
LatinHypercubeSampling = "1.8"
MKL = "0.6"
MPI = "0.19, 0.20"
SpecialFunctions = "1.8, 2"
StatsBase = "0.33, 0.34"
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11 changes: 7 additions & 4 deletions example/log_sample_script.txt
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@@ -1,6 +1,8 @@
size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20):
dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB
d9j_lsj 1.76 MB dictHOB 0.44 MB
BLAS.get_config() LBTConfig([ILP64] libmkl_rt.so, [LP64] libmkl_rt.so)
BLAS.get_num_threads() 1 nthreads 4
size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20):
dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB
d9j_lsj 1.76 MB dictHOB 0.44 MB
Expand All @@ -10,9 +12,10 @@ EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383
E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619

parameters in optional_parameters.jl will be used.
def-by-run d6j_lj done! 4191
step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten
0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0
1 0.500 -150.64837609 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0
0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.033824e-16 1.410292e+00 0 0
1 0.500 -150.64837609 5.169121e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0
2 1.000 -154.78704838 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 18 1
3 1.500 -156.02709507 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 25 2
4 2.000 -156.46234611 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 34 2
Expand Down Expand Up @@ -288,5 +291,5 @@ Operator:Rp2
HF point proton radius 2.049501 charge radius 2.211009 => HF+PT 2.229791
IMSRG point proton radius 2.099186 charge radius 2.257141
Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0]
En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119
Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946
En. -109.0654 -107.7170 -106.0557 -104.8003 -104.7485 -103.2378 -101.1769 -100.7040 -100.1376 -100.1193
Ex. 0.0000 1.3484 3.0097 4.2651 4.3170 5.8276 7.8886 8.3615 8.9278 8.9461