From c33e1211a9ec1709dcdfc8fba1d849c77822fd89 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 21 Oct 2025 13:56:05 +0800 Subject: [PATCH] Fix a output bug when using MPI. --- .../module_deepks/LCAO_deepks_interface.cpp | 24 ++++++++++++++++--- .../deepks_hrdelta.csr.ref | 8 +++---- .../deepks_hrtot.csr.ref | 8 +++---- .../deepks_hrdelta.csr.ref | 8 +++---- .../deepks_hrtot.csr.ref | 8 +++---- .../deepks_hrdelta.csr.ref | 8 +++---- .../deepks_hrtot.csr.ref | 8 +++---- .../deepks_hrdelta.csr.ref | 8 +++---- .../deepks_hrtot.csr.ref | 8 +++---- 9 files changed, 53 insertions(+), 35 deletions(-) diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index a1061addee..8e30268728 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -4,6 +4,7 @@ #include "LCAO_deepks_io.h" // mohan add 2024-07-22 #include "source_estate/cal_dm.h" #include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_lcao/module_hcontainer/hcontainer_funcs.h" #include "source_lcao/module_hcontainer/output_hcontainer.h" #include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" @@ -444,12 +445,23 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, + (PARAM.inp.deepks_out_labels == 1 ? "deepks_hrtot.csr" : "deepks_hamiltonian_r.csr"); hamilt::HContainer* hR_tot = (p_ham->getHR()); + const int nbasis = hR_tot->get_nbasis(); +#ifdef __MPI + Parallel_Orbitals serialV; + serialV.init(nbasis, nbasis, nbasis, ParaV->comm()); + serialV.set_serial(nbasis, nbasis); + serialV.set_atomic_trace(ucell.get_iat2iwt(), ucell.nat, nbasis); + hamilt::HContainer hR_serial(&serialV); + hamilt::gatherParallels(*hR_tot, &hR_serial, 0); +#else + hamilt::HContainer hR_serial(*hR_tot); +#endif if (rank == 0) { std::ofstream ofs_hr(file_hrtot, std::ios::out); - ofs_hr << "Matrix Dimension of H(R): " << hR_tot->get_nbasis() << std::endl; + ofs_hr << "Matrix Dimension of H(R): " << nbasis << std::endl; ofs_hr << "Matrix number of H(R): " << hR_tot->size_R_loop() << std::endl; - hamilt::Output_HContainer out_hr(hR_tot, ofs_hr, sparse_threshold, precision); + hamilt::Output_HContainer out_hr(&hR_serial, ofs_hr, sparse_threshold, precision); out_hr.write(true); // write all the matrices, including empty ones ofs_hr.close(); } @@ -461,12 +473,18 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, const std::string file_vdeltar = PARAM.globalv.global_out_dir + "deepks_hrdelta.csr"; hamilt::HContainer* h_deltaR = p_ham->get_V_delta_R(); +#ifdef __MPI + hamilt::HContainer h_deltaR_serial(&serialV); + hamilt::gatherParallels(*h_deltaR, &h_deltaR_serial, 0); +#else + hamilt::HContainer h_deltaR_serial(*h_deltaR); +#endif if (rank == 0) { std::ofstream ofs_hr(file_vdeltar, std::ios::out); ofs_hr << "Matrix Dimension of H_delta(R): " << h_deltaR->get_nbasis() << std::endl; ofs_hr << "Matrix number of H_delta(R): " << h_deltaR->size_R_loop() << std::endl; - hamilt::Output_HContainer out_hr(h_deltaR, ofs_hr, sparse_threshold, precision); + hamilt::Output_HContainer out_hr(&h_deltaR_serial, ofs_hr, sparse_threshold, precision); out_hr.write(true); // write all the matrices, including empty ones ofs_hr.close(); } diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 82fa87c452..0aff6c83ce 100644 --- a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H_delta(R): 23 Matrix number of H_delta(R): 1 -0 0 0 144 - -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref index 48eaf60c3a..7c6c543bf9 100644 --- a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H(R): 23 Matrix number of H(R): 1 -0 0 0 144 - -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 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19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 82fa87c452..0aff6c83ce 100644 --- a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H_delta(R): 23 Matrix number of H_delta(R): 1 -0 0 0 144 - -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref index 48eaf60c3a..7c6c543bf9 100644 --- a/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/103_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H(R): 23 Matrix number of H(R): 1 -0 0 0 144 - -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 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2.85906938e+00 - 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 - 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 +0 0 0 529 + -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 1.77838932e-01 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15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 82fa87c452..0aff6c83ce 100644 --- a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H_delta(R): 23 Matrix number of H_delta(R): 1 -0 0 0 144 - -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 - 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 - 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 +0 0 0 529 + -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 -4.05397975e-05 -1.18960326e-04 -6.06345144e-04 5.27778316e-05 7.81662817e-04 -3.57182818e-04 -1.54549695e-04 7.53587456e-05 2.40887746e-05 1.84789083e-03 1.42369135e-03 -5.18116647e-05 -1.27553282e-04 1.08735999e-04 -1.62896982e-03 -1.38080932e-03 1.78789433e-05 1.46308569e-04 9.65159816e-05 3.12831896e-05 -8.69591639e-05 2.42989359e-04 -1.35230180e-05 2.24871509e-03 -1.30874299e-05 5.27778316e-05 -3.79019608e-04 -1.27242112e-04 -1.94073358e-04 -4.33793272e-04 -1.54117619e-04 -1.79992794e-03 2.75341536e-03 6.63247569e-04 -7.46808290e-05 -2.84217179e-05 -2.26761593e-04 2.38699965e-03 3.33506511e-04 3.00822298e-04 -1.48728519e-04 1.95088303e-04 1.75141762e-03 -1.07247375e-03 9.54997836e-05 -1.66664666e-03 1.71581618e-04 1.95942523e-04 7.81662817e-04 -1.27242112e-04 -5.88627411e-04 8.54510996e-04 -2.89432341e-04 -5.24942201e-04 -2.73772524e-04 -4.52073594e-04 2.20553361e-04 2.18067883e-04 -2.61293083e-04 -3.08497239e-04 -1.34201368e-03 -6.12806701e-04 2.01309516e-04 -3.56662803e-04 2.11139203e-04 -5.52685598e-04 5.14077802e-04 1.09138808e-03 -3.24481106e-05 2.66907522e-04 -9.74404173e-05 -3.57182818e-04 -1.94073358e-04 8.54510996e-04 1.25682163e-03 -3.89499039e-04 4.78108647e-04 -9.56639530e-04 4.07871413e-04 8.23578297e-04 -8.73270929e-04 4.81255708e-04 2.01147715e-04 -1.60643312e-03 -1.05075443e-03 8.80835967e-04 -2.30021977e-04 -3.63635539e-04 -4.37464862e-04 1.89341367e-04 1.72195202e-04 5.25573118e-04 8.85356707e-04 -7.49881215e-05 -1.54549695e-04 -4.33793272e-04 -2.89432341e-04 -3.89499039e-04 -2.37112515e-03 -5.15360701e-04 -1.20550576e-03 1.43137381e-03 3.58777368e-04 -5.57969648e-04 -9.33661463e-04 -1.30198784e-03 1.01382835e-03 -3.24643167e-05 -9.65086570e-05 -1.02634361e-03 1.41676091e-03 1.06022860e-03 1.97742222e-05 -7.57142452e-04 -1.88659888e-03 2.23424203e-04 5.55136968e-07 7.53587456e-05 -1.54117619e-04 -5.24942201e-04 4.78108647e-04 -5.15360701e-04 2.76519524e-03 -4.59410571e-04 4.10885575e-03 3.75990027e-03 3.20285418e-04 4.67067072e-04 -2.82691276e-04 -3.99355953e-03 -3.77203641e-03 -4.10402146e-04 -3.50951237e-04 -3.12986333e-04 1.26280909e-05 -5.93739376e-05 2.89724169e-04 1.21499755e-04 3.60025084e-03 -1.83179620e-04 2.40887746e-05 -1.79992794e-03 -2.73772524e-04 -9.56639530e-04 -1.20550576e-03 -4.59410571e-04 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref index 48eaf60c3a..7c6c543bf9 100644 --- a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H(R): 23 Matrix number of H(R): 1 -0 0 0 144 - -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 -7.05142835e-03 -2.62232291e-02 1.66491876e-01 -3.83218137e-02 1.50531270e-03 6.92996341e-02 -2.15042800e-01 -4.07170235e-02 8.84269909e-02 6.85175949e-02 6.48395657e-02 -4.74768823e-01 -2.57988231e-02 1.11451453e-02 1.52852492e-02 7.90528504e-03 2.42311440e-02 -4.87107239e-01 -2.49406909e-02 6.21072104e-02 3.75282153e-01 2.02359643e-01 -7.05142835e-03 -2.57988231e-02 -7.15138160e-01 -1.64611138e-03 1.55738906e-02 9.09657799e-02 3.66026282e-01 -7.19175506e-03 1.47258242e-02 -1.28863490e-01 4.31349825e-02 -3.39239660e-02 -2.62232291e-02 1.11451453e-02 -1.64611138e-03 7.76366120e-01 5.68900637e-02 -1.06890265e-02 1.61948811e-03 1.10813024e-01 -8.47667718e-02 2.24558957e-01 -1.22832429e-01 -1.39561982e-01 1.66491876e-01 1.52852492e-02 1.55738906e-02 5.68900637e-02 3.19891456e+00 7.27737784e-03 -1.42881909e-02 9.06402772e-04 3.92807294e-01 6.67403369e-02 4.49127331e-02 2.40210913e-01 -3.83218137e-02 7.90528504e-03 9.09657799e-02 -1.06890265e-02 7.27737784e-03 3.19660717e+00 -9.14134117e-02 9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 - 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 - 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 +0 0 0 529 + -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 2.85906938e+00 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 82fa87c452..0aff6c83ce 100644 --- a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H_delta(R): 23 Matrix number of H_delta(R): 1 -0 0 0 144 - -1.17226740e-02 -7.57658616e-05 1.61519520e-03 2.14838886e-03 -1.34740806e-03 -8.30754807e-03 7.47161074e-04 -3.31336838e-03 -1.94293588e-03 2.75341536e-03 4.07871413e-04 4.10885575e-03 -7.57658616e-05 -2.29579487e-03 7.50289951e-04 1.02377862e-04 -5.48909920e-05 -2.94642184e-04 -8.25177686e-04 1.94818297e-04 -1.19266527e-04 -7.46808290e-05 -8.73270929e-04 3.20285418e-04 1.61519520e-03 7.50289951e-04 -5.96371822e-04 -5.81645379e-05 1.37541461e-03 3.71901393e-03 -1.08600805e-04 -5.51784265e-04 -1.08973508e-04 -2.26761593e-04 2.01147715e-04 -2.82691276e-04 2.14838886e-03 1.02377862e-04 -5.81645379e-05 -3.34036572e-03 3.80487988e-04 6.01680816e-04 5.43170647e-04 2.59440381e-03 -2.85153605e-04 3.33506511e-04 -1.05075443e-03 -3.77203641e-03 -1.34740806e-03 -5.48909920e-05 1.37541461e-03 3.80487988e-04 4.66309048e-04 -2.79020310e-03 2.98197496e-04 -7.00712687e-04 -7.72562067e-05 -1.48728519e-04 -2.30021977e-04 -3.50951237e-04 -8.30754807e-03 -2.94642184e-04 3.71901393e-03 6.01680816e-04 -2.79020310e-03 -1.26915681e-02 6.40881586e-04 -6.12780257e-05 -1.56385352e-03 1.75141762e-03 -4.37464862e-04 1.26280909e-05 7.47161074e-04 -8.25177686e-04 -1.08600805e-04 5.43170647e-04 2.98197496e-04 6.40881586e-04 -1.80813878e-03 -6.96488950e-05 2.45238335e-04 9.54997836e-05 1.72195202e-04 2.89724169e-04 -3.31336838e-03 1.94818297e-04 -5.51784265e-04 2.59440381e-03 -7.00712687e-04 -6.12780257e-05 -6.96488950e-05 -2.13180521e-03 -4.05397975e-05 1.71581618e-04 8.85356707e-04 3.60025084e-03 -1.94293588e-03 -1.19266527e-04 -1.08973508e-04 -2.85153605e-04 -7.72562067e-05 -1.56385352e-03 2.45238335e-04 -4.05397975e-05 -6.06345144e-04 7.81662817e-04 -1.54549695e-04 2.40887746e-05 2.75341536e-03 -7.46808290e-05 -2.26761593e-04 3.33506511e-04 -1.48728519e-04 1.75141762e-03 9.54997836e-05 1.71581618e-04 7.81662817e-04 -5.88627411e-04 -2.89432341e-04 -2.73772524e-04 4.07871413e-04 -8.73270929e-04 2.01147715e-04 -1.05075443e-03 -2.30021977e-04 -4.37464862e-04 1.72195202e-04 8.85356707e-04 -1.54549695e-04 -2.89432341e-04 -2.37112515e-03 -1.20550576e-03 4.10885575e-03 3.20285418e-04 -2.82691276e-04 -3.77203641e-03 -3.50951237e-04 1.26280909e-05 2.89724169e-04 3.60025084e-03 2.40887746e-05 -2.73772524e-04 -1.20550576e-03 -7.09398430e-03 - 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 - 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 +0 0 0 529 + -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 -4.05397975e-05 -1.18960326e-04 -6.06345144e-04 5.27778316e-05 7.81662817e-04 -3.57182818e-04 -1.54549695e-04 7.53587456e-05 2.40887746e-05 1.84789083e-03 1.42369135e-03 -5.18116647e-05 -1.27553282e-04 1.08735999e-04 -1.62896982e-03 -1.38080932e-03 1.78789433e-05 1.46308569e-04 9.65159816e-05 3.12831896e-05 -8.69591639e-05 2.42989359e-04 -1.35230180e-05 2.24871509e-03 -1.30874299e-05 5.27778316e-05 -3.79019608e-04 -1.27242112e-04 -1.94073358e-04 -4.33793272e-04 -1.54117619e-04 -1.79992794e-03 2.75341536e-03 6.63247569e-04 -7.46808290e-05 -2.84217179e-05 -2.26761593e-04 2.38699965e-03 3.33506511e-04 3.00822298e-04 -1.48728519e-04 1.95088303e-04 1.75141762e-03 -1.07247375e-03 9.54997836e-05 -1.66664666e-03 1.71581618e-04 1.95942523e-04 7.81662817e-04 -1.27242112e-04 -5.88627411e-04 8.54510996e-04 -2.89432341e-04 -5.24942201e-04 -2.73772524e-04 -4.52073594e-04 2.20553361e-04 2.18067883e-04 -2.61293083e-04 -3.08497239e-04 -1.34201368e-03 -6.12806701e-04 2.01309516e-04 -3.56662803e-04 2.11139203e-04 -5.52685598e-04 5.14077802e-04 1.09138808e-03 -3.24481106e-05 2.66907522e-04 -9.74404173e-05 -3.57182818e-04 -1.94073358e-04 8.54510996e-04 1.25682163e-03 -3.89499039e-04 4.78108647e-04 -9.56639530e-04 4.07871413e-04 8.23578297e-04 -8.73270929e-04 4.81255708e-04 2.01147715e-04 -1.60643312e-03 -1.05075443e-03 8.80835967e-04 -2.30021977e-04 -3.63635539e-04 -4.37464862e-04 1.89341367e-04 1.72195202e-04 5.25573118e-04 8.85356707e-04 -7.49881215e-05 -1.54549695e-04 -4.33793272e-04 -2.89432341e-04 -3.89499039e-04 -2.37112515e-03 -5.15360701e-04 -1.20550576e-03 1.43137381e-03 3.58777368e-04 -5.57969648e-04 -9.33661463e-04 -1.30198784e-03 1.01382835e-03 -3.24643167e-05 -9.65086570e-05 -1.02634361e-03 1.41676091e-03 1.06022860e-03 1.97742222e-05 -7.57142452e-04 -1.88659888e-03 2.23424203e-04 5.55136968e-07 7.53587456e-05 -1.54117619e-04 -5.24942201e-04 4.78108647e-04 -5.15360701e-04 2.76519524e-03 -4.59410571e-04 4.10885575e-03 3.75990027e-03 3.20285418e-04 4.67067072e-04 -2.82691276e-04 -3.99355953e-03 -3.77203641e-03 -4.10402146e-04 -3.50951237e-04 -3.12986333e-04 1.26280909e-05 -5.93739376e-05 2.89724169e-04 1.21499755e-04 3.60025084e-03 -1.83179620e-04 2.40887746e-05 -1.79992794e-03 -2.73772524e-04 -9.56639530e-04 -1.20550576e-03 -4.59410571e-04 -7.09398430e-03 + 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 + 0 23 46 69 92 115 138 161 184 207 230 253 276 299 322 345 368 391 414 437 460 483 506 529 diff --git a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref index 48eaf60c3a..7c6c543bf9 100644 --- a/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/103_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -1,6 +1,6 @@ Matrix Dimension of H(R): 23 Matrix number of H(R): 1 -0 0 0 144 - -8.42107904e-01 -3.36018443e-02 4.57125255e-01 2.48575301e-01 -1.13625395e-01 -1.07975761e+00 6.92996341e-02 -4.87107239e-01 -7.19175506e-03 1.10813024e-01 9.06402772e-04 9.15211632e-02 -3.36018443e-02 2.49598467e+00 3.30086601e-02 2.78231936e-02 9.74834800e-03 -4.25617904e-02 -2.15042800e-01 -2.49406909e-02 1.47258242e-02 -8.47667718e-02 3.92807294e-01 -7.69616324e-02 4.57125255e-01 3.30086601e-02 2.06576968e+00 -3.14993633e-02 9.87617873e-02 5.39706282e-01 -4.07170235e-02 6.21072104e-02 -1.28863490e-01 2.24558957e-01 6.67403369e-02 5.21985815e-01 2.48575301e-01 2.78231936e-02 -3.14993633e-02 9.32647363e-01 -2.91947949e-02 1.96293189e-01 8.84269909e-02 3.75282153e-01 4.31349825e-02 -1.22832429e-01 4.49127331e-02 6.44049862e-02 -1.13625395e-01 9.74834800e-03 9.87617873e-02 -2.91947949e-02 2.23408330e+00 -4.00917139e-01 6.85175949e-02 2.02359643e-01 -3.39239660e-02 -1.39561982e-01 2.40210913e-01 2.44261809e-01 -1.07975761e+00 -4.25617904e-02 5.39706282e-01 1.96293189e-01 -4.00917139e-01 -1.70549181e+00 6.48395657e-02 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9.15211632e-02 -7.69616324e-02 5.21985815e-01 6.44049862e-02 2.44261809e-01 1.50531270e-03 2.42311440e-02 3.66026282e-01 1.61948811e-03 -1.42881909e-02 -9.14134117e-02 2.85906938e+00 - 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 0 1 2 3 4 5 6 7 8 9 10 11 - 0 12 24 36 48 60 72 84 96 108 120 132 144 144 144 144 144 144 144 144 144 144 144 144 +0 0 0 529 + -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 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12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 9 10 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