From 93a73e67ec1dfa8cbe5cfc17d018cc131ea35017 Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 23 Aug 2023 09:16:14 +0900 Subject: [PATCH 1/2] compat updated --- Project.toml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/Project.toml b/Project.toml index 010d27ac..cab4b49c 100644 --- a/Project.toml +++ b/Project.toml @@ -29,8 +29,10 @@ Combinatorics = "1" FLoops = "0.2" Glob = "1" HDF5 = "0.16" +KrylovKit = "0.6" LaTeXStrings = "1" LatinHypercubeSampling = "1.8" +MKL = "0.6" MPI = "0.19, 0.20" SpecialFunctions = "1.8, 2" StatsBase = "0.33, 0.34" From 45698994e7725cf3340355c3028e3880dff337bb Mon Sep 17 00:00:00 2001 From: SotaYoshida Date: Wed, 23 Aug 2023 00:21:56 +0000 Subject: [PATCH 2/2] Update log_sample_script.txt --- example/log_sample_script.txt | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/example/log_sample_script.txt b/example/log_sample_script.txt index 6fc258a0..9796cefd 100644 --- a/example/log_sample_script.txt +++ b/example/log_sample_script.txt @@ -1,6 +1,8 @@ size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB +BLAS.get_config() LBTConfig([ILP64] libmkl_rt.so, [LP64] libmkl_rt.so) +BLAS.get_num_threads() 1 nthreads 4 size of dWS (jmax 9 lmax 40 e2max 8 Nnmax 20): dtri 4.46 MB dcgm0 1.11 MB d6j_int 1.11 MB d6j_lj 0.28 MB d9j_lsj 1.76 MB dictHOB 0.44 MB @@ -10,9 +12,10 @@ EMP3 0.37645 pp -0.111 hh -1.895 ph 2.383 E_HF -132.95058 E_MBPT(3) = -156.2804 Eexp: -127.619 parameters in optional_parameters.jl will be used. +def-by-run d6j_lj done! 4191 step: s E0 ||Omega_1|| ||Omega_2|| ||Eta_1|| ||Eta_2|| Ncomm. nwritten - 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 8.338154e-17 1.410292e+00 0 0 - 1 0.500 -150.64837609 4.169077e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0 + 0 0.000 -132.95057781 0.000000e+00 0.000000e+00 1.033824e-16 1.410292e+00 0 0 + 1 0.500 -150.64837609 5.169121e-17 7.051459e-01 4.457285e-02 6.465559e-01 10 0 2 1.000 -154.78704838 2.228643e-02 3.232779e-01 5.387093e-02 3.441643e-01 18 1 3 1.500 -156.02709507 2.693546e-02 1.720822e-01 5.200791e-02 1.968159e-01 25 2 4 2.000 -156.46234611 5.291574e-02 2.697514e-01 4.609815e-02 1.192463e-01 34 2 @@ -288,5 +291,5 @@ Operator:Rp2 HF point proton radius 2.049501 charge radius 2.211009 => HF+PT 2.229791 IMSRG point proton radius 2.099186 charge radius 2.257141 Mg24 Z,N=(12,12) c(8,8) v(4,4) mdim: 28503 ( 4.45 ) J [0.0, 2.0, 2.0, 3.0, 4.0, 4.0, 5.0, 1.0, 6.0, 2.0] -En. -109.065 -107.717 -106.056 -104.800 -104.748 -103.238 -101.177 -100.704 -100.138 -100.119 -Ex. 0.000 1.348 3.010 4.265 4.317 5.828 7.889 8.361 8.928 8.946 +En. -109.0654 -107.7170 -106.0557 -104.8003 -104.7485 -103.2378 -101.1769 -100.7040 -100.1376 -100.1193 +Ex. 0.0000 1.3484 3.0097 4.2651 4.3170 5.8276 7.8886 8.3615 8.9278 8.9461