diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index 17615f6174..41280f05b1 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -2593,7 +2593,7 @@ - **Type**: Integer - **Availability**: *Numerical atomic orbital basis* -- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry. +- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree. - deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training. - deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving. - deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training. diff --git a/docs/parameters.yaml b/docs/parameters.yaml index afaf399bc9..e8771fa15a 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -2397,7 +2397,7 @@ parameters: category: DeePKS type: Integer description: | - Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry. + Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree. * deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training. * deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving. * deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training. @@ -2405,6 +2405,13 @@ parameters: default_value: "0" unit: "" availability: Numerical atomic orbital basis + - name: deepks_grad + category: DeePKS + type: Boolean + description: "" + default_value: "False" + unit: "" + availability: "NAO basis; requires deepks_out_labels >= 1 and deepks_v_delta < 0" - name: deepks_out_unittest category: DeePKS type: Boolean diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 31b025652b..5bcd6eefe0 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -223,6 +223,7 @@ OBJS_DEEPKS=LCAO_deepks.o\ deepks_vdelta.o\ deepks_vdpre.o\ deepks_vdrpre.o\ + deepks_grad.o\ deepks_pdm.o\ deepks_phialpha.o\ LCAO_deepks_io.o\ diff --git a/source/source_hamilt/module_hcontainer/output_hcontainer.cpp b/source/source_hamilt/module_hcontainer/output_hcontainer.cpp index 41971575cd..f5165c6e74 100644 --- a/source/source_hamilt/module_hcontainer/output_hcontainer.cpp +++ b/source/source_hamilt/module_hcontainer/output_hcontainer.cpp @@ -15,8 +15,13 @@ template Output_HContainer::Output_HContainer(hamilt::HContainer* hcontainer, std::ostream& ofs, double sparse_threshold, - int precision) - : _hcontainer(hcontainer), _ofs(ofs), _sparse_threshold(sparse_threshold), _precision(precision) + int precision, + double value_scale) + : _hcontainer(hcontainer), + _ofs(ofs), + _sparse_threshold(sparse_threshold), + _precision(precision), + _value_scale(value_scale) { if (this->_sparse_threshold == -1) { @@ -133,7 +138,7 @@ void Output_HContainer::write_single_R(int rx, int ry, int rz) { for (int icol = tmp_index[2]; icol < tmp_index[2] + tmp_index[3]; ++icol) { - sparse_matrix.insert(irow, icol, *tmp_data); + sparse_matrix.insert(irow, icol, *tmp_data * this->_value_scale); tmp_data++; // to do: consider 2D block-cyclic distribution } diff --git a/source/source_hamilt/module_hcontainer/output_hcontainer.h b/source/source_hamilt/module_hcontainer/output_hcontainer.h index f8ba6b8527..e6b4a513cc 100644 --- a/source/source_hamilt/module_hcontainer/output_hcontainer.h +++ b/source/source_hamilt/module_hcontainer/output_hcontainer.h @@ -13,10 +13,11 @@ template class Output_HContainer { public: - Output_HContainer(hamilt::HContainer* hcontainer, - std::ostream& ofs, - double sparse_threshold = -1, - int precision = -1); + Output_HContainer(hamilt::HContainer* hcontainer, + std::ostream& ofs, + double sparse_threshold = -1, + int precision = -1, + double value_scale = 1.0); // write the matrices of all R vectors to the output stream void write(bool write_empty = false); @@ -38,6 +39,7 @@ class Output_HContainer std::ostream& _ofs; double _sparse_threshold; int _precision; + double _value_scale; }; } // namespace hamilt diff --git a/source/source_hamilt/module_hcontainer/test/test_hcontainer_output.cpp b/source/source_hamilt/module_hcontainer/test/test_hcontainer_output.cpp index 3e82bd571c..78d2acb31b 100644 --- a/source/source_hamilt/module_hcontainer/test/test_hcontainer_output.cpp +++ b/source/source_hamilt/module_hcontainer/test/test_hcontainer_output.cpp @@ -158,4 +158,12 @@ TEST_F(OutputHContainerTest, Write) EXPECT_THAT(output, testing::HasSubstr(" 5.00e+00 6.00e+00 1.00e+01")); EXPECT_THAT(output, testing::HasSubstr(" 2 3 3")); EXPECT_THAT(output, testing::HasSubstr(" 0 0 0 2 3")); + + // Output-only scaling converts units without modifying the HContainer. + hamilt::Output_HContainer scaled_output_HR(&HR, std::cout, sparse_threshold, 2, 0.5); + testing::internal::CaptureStdout(); + scaled_output_HR.write(0, 0, 0); + output = testing::internal::GetCapturedStdout(); + EXPECT_THAT(output, testing::HasSubstr(" 2.50e+00 3.00e+00 5.00e+00")); + EXPECT_DOUBLE_EQ(HR.find_matrix(1, 1, 0, 0, 0)->get_pointer()[0], 5.0); } diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index 62cc531409..419f48f241 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -283,6 +283,7 @@ struct Input_para int deepks_bandgap = 0; ///< for bandgap label. QO added 2021-12-15 std::vector deepks_band_range = {-1, 0}; ///< the range of bands to calculate bandgap int deepks_v_delta = 0; ///< for v_delta label. xuan added + bool deepks_grad = false; ///< output descriptor-gradient label intermediates for DeePKS training bool deepks_equiv = false; ///< whether to use equivariant version of DeePKS bool deepks_out_unittest = false; ///< if set to true, prints intermediate quantities that shall ///< be used for making unit test diff --git a/source/source_io/module_parameter/read_input_item_deepks.cpp b/source/source_io/module_parameter/read_input_item_deepks.cpp index 7f69b58dd5..2aa876ec4e 100644 --- a/source/source_io/module_parameter/read_input_item_deepks.cpp +++ b/source/source_io/module_parameter/read_input_item_deepks.cpp @@ -290,7 +290,7 @@ void ReadInput::item_deepks() " -1 for vdrpre, -2 for phialpha_r and gevdm (can save memory)"; item.category = "DeePKS"; item.type = "Integer"; - item.description = R"(Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry. + item.description = R"(Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree. * deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training. * deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving. * deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training. @@ -307,6 +307,24 @@ void ReadInput::item_deepks() }; this->add_item(item); } + { + Input_Item item("deepks_grad"); + item.annotation = "output descriptor-gradient label intermediates for DeePKS training"; + item.category = "DeePKS"; + item.type = "Boolean"; + item.default_value = "False"; + item.unit = ""; + item.availability = "NAO basis; requires deepks_out_labels >= 1 and deepks_v_delta < 0"; + read_sync_bool(input.deepks_grad); + item.check_value = [](const Input_Item& item, const Parameter& para) { + if (para.input.deepks_grad && para.input.deepks_out_labels == 0) + { + ModuleBase::WARNING_QUIT("ReadInput", + "deepks_grad requires deepks_out_labels 1"); + } + }; + this->add_item(item); + } { Input_Item item("deepks_out_unittest"); item.annotation = "if set 1, prints intermediate quantities that shall " diff --git a/source/source_lcao/module_deepks/CMakeLists.txt b/source/source_lcao/module_deepks/CMakeLists.txt index 332b0a77db..6722cfd50e 100644 --- a/source/source_lcao/module_deepks/CMakeLists.txt +++ b/source/source_lcao/module_deepks/CMakeLists.txt @@ -13,6 +13,7 @@ if(ENABLE_MLALGO) deepks_vdelta.cpp deepks_vdpre.cpp deepks_vdrpre.cpp + deepks_grad.cpp deepks_pdm.cpp deepks_phialpha.cpp LCAO_deepks_io.cpp diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index 07dfe0ba7d..699605b94d 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -10,6 +10,7 @@ #include "source_lcao/module_deepks/deepks_check.h" #include "source_lcao/module_deepks/deepks_descriptor.h" #include "source_lcao/module_deepks/deepks_fpre.h" +#include "source_lcao/module_deepks/deepks_grad.h" #include "source_lcao/module_deepks/deepks_orbital.h" #include "source_lcao/module_deepks/deepks_orbpre.h" #include "source_lcao/module_deepks/deepks_pdm.h" @@ -107,8 +108,9 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, const bool output_base = PARAM.inp.deepks_out_labels == 1 && is_after_scf; // not output when deepks_out_labels=2 and in electronic step (output true base elsewhere) - const bool output_precalc - = (PARAM.inp.deepks_out_labels == 1) && (PARAM.inp.deepks_scf || PARAM.inp.deepks_out_freq_elec); + const bool output_precalc = (PARAM.inp.deepks_out_labels == 1) + && (PARAM.inp.deepks_scf || PARAM.inp.deepks_out_freq_elec + || PARAM.inp.deepks_grad); //================================================================================ // 1. Update real-space density matrix (DMR) for deepks, projected density matrix (PDM) @@ -159,7 +161,13 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, // new gedm is also useful in cal_f_delta, so it should be ld->gedm if (PARAM.inp.deepks_equiv) { - DeePKS_domain::cal_edelta_gedm_equiv(nat, deepks_param, descriptor, ld->model_deepks, ld->gedm, E_delta, rank); + DeePKS_domain::cal_edelta_gedm_equiv(nat, + deepks_param, + descriptor, + ld->model_deepks, + ld->gedm, + E_delta, + rank); } else // traditional version { @@ -262,6 +270,15 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } const std::string file_gradvx = get_filename("gradvx", PARAM.inp.deepks_out_labels, iter); LCAO_deepks_io::save_tensor2npy(file_gradvx, gvx, rank); + if (PARAM.inp.deepks_grad) + { + torch::Tensor gvx_square; + DeePKS_domain::cal_gvx_square(gvx, gvx_square); + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + + "deepks_gradvx_square.npy", + gvx_square, + rank); + } if (PARAM.inp.deepks_out_unittest) { @@ -306,6 +323,15 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } const std::string file_gvepsl = get_filename("gvepsl", PARAM.inp.deepks_out_labels, iter); LCAO_deepks_io::save_tensor2npy(file_gvepsl, gvepsl, rank); + if (PARAM.inp.deepks_grad) + { + torch::Tensor gvepsl_square; + DeePKS_domain::cal_gvepsl_square(gvepsl, gvepsl_square); + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + + "deepks_gvepsl_square.npy", + gvepsl_square, + rank); + } if (PARAM.inp.deepks_out_unittest) { @@ -540,7 +566,11 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, std::ofstream ofs_hr(file_hrtot, std::ios::out); 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_serial, ofs_hr, sparse_threshold, precision); + hamilt::Output_HContainer out_hr(&hR_serial, + ofs_hr, + sparse_threshold, + precision, + LCAO_deepks_io::Ry2Hartree); out_hr.write(true); // write all the matrices, including empty ones ofs_hr.close(); } @@ -563,7 +593,11 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, 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_serial, ofs_hr, sparse_threshold, precision); + hamilt::Output_HContainer out_hr(&h_deltaR_serial, + ofs_hr, + sparse_threshold, + precision, + LCAO_deepks_io::Ry2Hartree); out_hr.write(true); // write all the matrices, including empty ones ofs_hr.close(); } @@ -628,7 +662,16 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, int R_size = DeePKS_domain::get_R_size(*h_deltaR); torch::Tensor overlap_out; torch::Tensor iRmat; - DeePKS_domain::prepare_phialpha_iRmat(nlocal, R_size, deepks_param, phialpha, ucell, orb, *ParaV, GridD, overlap_out, iRmat); + DeePKS_domain::prepare_phialpha_iRmat(nlocal, + R_size, + deepks_param, + phialpha, + ucell, + orb, + *ParaV, + GridD, + overlap_out, + iRmat); const std::string file_overlap = PARAM.globalv.global_out_dir + "deepks_phialpha_r.npy"; LCAO_deepks_io::save_tensor2npy(file_overlap, overlap_out, rank); const std::string file_iRmat = PARAM.globalv.global_out_dir + "deepks_iRmat.npy"; @@ -640,7 +683,88 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } //================================================================================ - // 6. Hk + // 6. deepks_grad: descriptor-gradient label intermediates + //================================================================================ + if (PARAM.inp.deepks_grad && is_after_scf) + { + { + torch::Tensor dot_phialpha_hamilt; // Energy part of unit is Hartree here + DeePKS_domain::cal_phialpha_hamilt_proj(nlocal, + nat, + deepks_param, + phialpha, + *p_ham->getHR(), + ucell, + orb, + *ParaV, + GridD, + dot_phialpha_hamilt); + + // The model is trained to predict the absolute correction + // H_target - H_base. getHR() already contains the active + // DeePKS correction, so remove its projection before saving + // the current-functional (base) quantity. Target runs have + // deepks_scf=0 and need no subtraction. + if (PARAM.inp.deepks_scf) + { + torch::Tensor dot_phialpha_delta; + DeePKS_domain::cal_phialpha_hamilt_proj(nlocal, + nat, + deepks_param, + phialpha, + *p_ham->get_V_delta_R(), + ucell, + orb, + *ParaV, + GridD, + dot_phialpha_delta); + dot_phialpha_hamilt -= dot_phialpha_delta; + } + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + "deepks_dot_phialpha_hamilt.npy", + dot_phialpha_hamilt, + rank); + + if (gevdm.empty()) + { + DeePKS_domain::cal_gevdm(nat, deepks_param, pdm, gevdm); + } + // B^T B square matrix: (nat*des_per_atom, nat*des_per_atom) + // R_size: conservatively 2x the phialpha R extent to cover + // all dR2-dR1 differences produced by iterate_ad2. + const int btb_R_size = 2 * DeePKS_domain::get_R_size(*phialpha[0]); + torch::Tensor vdrpre_square; + DeePKS_domain::cal_vdrpre_square(nlocal, + nat, + btb_R_size, + deepks_param, + phialpha, + gevdm, + ucell, + orb, + *ParaV, + GridD, + vdrpre_square); + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + "deepks_vdrpre_square.npy", + vdrpre_square, + rank); + + // Avoid double-writing: the deepks_v_delta==-2 path already + // outputs deepks_gevdm.npy when deepks_out_labels==1. + const bool gevdm_already_output + = (PARAM.inp.deepks_v_delta == -2 && PARAM.inp.deepks_out_labels == 1); + if (!gevdm_already_output) + { + torch::Tensor gevdm_out; + DeePKS_domain::prepare_gevdm(nat, deepks_param, orb, gevdm, gevdm_out); + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + "deepks_gevdm.npy", + gevdm_out, + rank); + } + } + } + + //================================================================================ + // 7. Hk //================================================================================ if (PARAM.inp.deepks_v_delta > 0) diff --git a/source/source_lcao/module_deepks/deepks_grad.cpp b/source/source_lcao/module_deepks/deepks_grad.cpp new file mode 100644 index 0000000000..14c0791e85 --- /dev/null +++ b/source/source_lcao/module_deepks/deepks_grad.cpp @@ -0,0 +1,282 @@ +// deepks_grad.cpp -- Descriptor-gradient label building blocks +// See deepks_grad.h for the full derivation and Python usage. + +#ifdef __MLALGO + +#include "deepks_grad.h" + +#include "deepks_iterate.h" +#include "deepks_vdrpre.h" +#include "source_base/parallel_reduce.h" + +namespace +{ +torch::Tensor flatten_operator(const torch::Tensor& op, const int nrow_dims) +{ + int64_t nrows = 1; + for (int i = 0; i < nrow_dims; ++i) + { + nrows *= op.size(i); + } + return op.reshape({nrows, op.numel() / nrows}); +} + +} // namespace + +// --------------------------------------------------------------------------- +// Step 1: dot_phialpha_hamilt[inl, m1, m2] +// = +// --------------------------------------------------------------------------- +template +void DeePKS_domain::cal_phialpha_hamilt_proj(const int nlocal, + const int nat, + const DeePKS_Param& deepks_param, + const std::vector*>& phialpha, + const hamilt::HContainer& hR, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& dot_phialpha_hamilt) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_phialpha_hamilt_proj"); + ModuleBase::timer::start("DeePKS_domain", "cal_phialpha_hamilt_proj"); + + using TorchScalar = typename std::conditional::value, double, c10::complex>::type; + + const int inlmax = deepks_param.inlmax; + const int lmaxd = deepks_param.lmaxd; + const int nm_max = 2 * lmaxd + 1; + + const torch::Dtype dtype = std::is_same::value ? torch::kFloat64 : torch::kComplexDouble; + torch::Tensor dot_ph = torch::zeros({inlmax, nm_max, nm_max}, torch::TensorOptions().dtype(dtype)); + auto dot_ph_acc = dot_ph.accessor(); + + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) { + if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr + || phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) + { + return; + } + + const ModuleBase::Vector3 R_H = dR2 - dR1; + + const auto row_indexes = pv.get_indexes_row(ibt1); + const auto col_indexes = pv.get_indexes_col(ibt2); + const int row_size = static_cast(row_indexes.size()); + const int col_size = static_cast(col_indexes.size()); + if (row_size == 0 || col_size == 0) + { + return; + } + + const hamilt::BaseMatrix* h_mat = hR.find_matrix(ibt1, ibt2, R_H.x, R_H.y, R_H.z); + if (h_mat == nullptr) + { + return; + } + const TR* h_data = h_mat->get_pointer(); + + hamilt::BaseMatrix* pa1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* pa2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + + const int T0 = ucell.iat2it[iat]; + const int I0 = ucell.iat2ia[iat]; + + int ib = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) + { + const int inl = deepks_param.inl_index[T0](I0, L0, N0); + const int nm = 2 * L0 + 1; + + for (int irow = 0; irow < row_size; ++irow) + { + for (int icol = 0; icol < col_size; ++icol) + { + const TR h_val = h_data[irow * col_size + icol]; + if (h_val == TR{}) + { + continue; + } + for (int m1 = 0; m1 < nm; ++m1) + { + const double pa1_val = pa1->get_value(row_indexes[irow], ib + m1); + for (int m2 = 0; m2 < nm; ++m2) + { + dot_ph_acc[inl][m1][m2] += static_cast( + pa1_val * h_val * pa2->get_value(col_indexes[icol], ib + m2)); + } + } + } + } + ib += nm; + } + } + }); + +#ifdef __MPI + if (std::is_same::value) + { + Parallel_Reduce::reduce_all(dot_ph.data_ptr(), dot_ph.numel()); + } + else + { + Parallel_Reduce::reduce_all(reinterpret_cast(dot_ph.data_ptr>()), + 2 * dot_ph.numel()); + } +#endif + + // H(R) is stored internally in Ry, while all DeePKS labels and model + // energies use Hartree. Keep this projected Hamiltonian in Hartree so + // B^T H and B^T B are directly compatible. The direct H(R) writer applies + // the same conversion at its output boundary. + dot_phialpha_hamilt = 0.5 * dot_ph; + + ModuleBase::timer::end("DeePKS_domain", "cal_phialpha_hamilt_proj"); +} + +// --------------------------------------------------------------------------- +void DeePKS_domain::cal_gvx_square(const torch::Tensor& gvx, torch::Tensor& gvx_square) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_gvx_square"); + ModuleBase::timer::start("DeePKS_domain", "cal_gvx_square"); + + if (gvx.defined()) + { + const torch::Tensor flat = flatten_operator(gvx.to(torch::kFloat64), 2); + gvx_square = flat.t().mm(flat); + } + + ModuleBase::timer::end("DeePKS_domain", "cal_gvx_square"); +} + +// --------------------------------------------------------------------------- +void DeePKS_domain::cal_gvepsl_square(const torch::Tensor& gvepsl, torch::Tensor& gvepsl_square) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_gvepsl_square"); + ModuleBase::timer::start("DeePKS_domain", "cal_gvepsl_square"); + + if (gvepsl.defined()) + { + const torch::Tensor flat = flatten_operator(gvepsl.to(torch::kFloat64), 1); + gvepsl_square = flat.t().mm(flat); + } + + ModuleBase::timer::end("DeePKS_domain", "cal_gvepsl_square"); +} + +// --------------------------------------------------------------------------- +void DeePKS_domain::cal_vdrpre_square(const int nlocal, + const int nat, + const int R_size, + const DeePKS_Param& deepks_param, + const std::vector*>& phialpha, + const std::vector& gevdm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& vdrpre_square) +{ + ModuleBase::TITLE("DeePKS_domain", "cal_vdrpre_square"); + ModuleBase::timer::start("DeePKS_domain", "cal_vdrpre_square"); + + torch::Tensor vdr_precalc; + const std::vector> kvec_d_dummy; + DeePKS_domain::cal_vdr_precalc(nlocal, + nat, + 1, + R_size, + deepks_param, + kvec_d_dummy, + phialpha, + gevdm, + ucell, + orb, + pv, + GridD, + vdr_precalc); + + const int N_alpha = nat * deepks_param.des_per_atom; + const torch::Tensor flat = vdr_precalc.reshape({-1, N_alpha}); + const int K = static_cast(flat.size(0)); + const double* flat_data = flat.data_ptr(); + + // vdr_precalc is sparse: only (R, mu, nu) rows with actual phialpha overlaps + // are non-zero. Collect them into a compact matrix M and compute M^T @ M + // instead of flat^T @ flat, skipping the work for the many zero rows. + std::vector touched; + touched.reserve(K); + for (int k = 0; k < K; ++k) + { + const double* row = flat_data + k * N_alpha; + for (int j = 0; j < N_alpha; ++j) + { + if (row[j] != 0.0) + { + touched.push_back(k); + break; + } + } + } + + const int ntouched = static_cast(touched.size()); + torch::Tensor M = torch::empty({ntouched, N_alpha}, torch::TensorOptions().dtype(torch::kFloat64)); + double* M_data = M.data_ptr(); + for (int t = 0; t < ntouched; ++t) + { + const double* src = flat_data + touched[t] * N_alpha; + double* dst = M_data + t * N_alpha; + for (int j = 0; j < N_alpha; ++j) + { + dst[j] = src[j]; + } + } + + vdrpre_square = M.t().mm(M); + + ModuleBase::timer::end("DeePKS_domain", "cal_vdrpre_square"); +} + +template void DeePKS_domain::cal_phialpha_hamilt_proj(const int, + const int, + const DeePKS_Param&, + const std::vector*>&, + const hamilt::HContainer&, + const UnitCell&, + const LCAO_Orbitals&, + const Parallel_Orbitals&, + const Grid_Driver&, + torch::Tensor&); + +template void DeePKS_domain::cal_phialpha_hamilt_proj>( + const int, + const int, + const DeePKS_Param&, + const std::vector*>&, + const hamilt::HContainer>&, + const UnitCell&, + const LCAO_Orbitals&, + const Parallel_Orbitals&, + const Grid_Driver&, + torch::Tensor&); + +#endif diff --git a/source/source_lcao/module_deepks/deepks_grad.h b/source/source_lcao/module_deepks/deepks_grad.h new file mode 100644 index 0000000000..34cafb4ee3 --- /dev/null +++ b/source/source_lcao/module_deepks/deepks_grad.h @@ -0,0 +1,84 @@ +#ifndef DEEPKS_GRAD_H +#define DEEPKS_GRAD_H + +#ifdef __MLALGO + +#include "deepks_param.h" +#include "source_base/timer.h" +#include "source_basis/module_ao/ORB_read.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_hamilt/module_hcontainer/hcontainer.h" + +#include + +namespace DeePKS_domain +{ +//------------------------ +// deepks_grad.cpp +//------------------------ +// Building blocks for descriptor-gradient labels from real-space current-run +// operators. DeePKS-L forms the correction target with current operators and +// target-current observable differences: +// +// (sum_p w_p A_p(current)^T A_p(current) + ridge I) g +// = sum_p w_p A_p(current)^T (X_p(target) - X_p(current)). +// +// HR/V_delta_R uses B(current) as A_p. Its RHS is split as +// gevdm(current) * [dot_ph(target) - dot_ph(current)], where dot_ph is +// overlap^T H_R and can be produced by either functional. +// Force uses -gvx(current) because force_delta = -gvx * g. +// Stress uses gvepsl(current) because stress_delta = gvepsl * g. +// +// B: vdr_precalc, g: gradient (\partial E_delta / \partial descriptor), H: Hamiltonian(HR) +// +// B_{(mu,nu,R),(I,nl,k)} = sum_{m,m'} v^I_{nl,k,m} * Theta^I_{nl,mu,nu}(R)_{mm'} * v^I_{nl,k,m'} +// where Theta^I_{nl,mu,nu}(R)_{mm'} = sum_{dR1-dR2=R} phi[mu,m,dR1] * phi[nu,m',dR2] +// +// cal_phialpha_hamilt_proj (Step 1) +// dot_phialpha_hamilt[inl, m, m'] +// = +// = sum_{mu,nu,R} phi[mu,m,dR1] * H[mu,nu](dR2-dR1) * phi[nu,m',dR2] +// Shape: (inlmax, nm_max, nm_max). Unit: Hartree. +// +// cal_vdrpre_square: full B^T B matrix for the descriptor-gradient label. +// (B^T B)_{a1,a2} = sum_{R,mu,nu} B_{(mu,nu,R),a1} * B_{(mu,nu,R),a2} +// = flat(vdr_precalc)^T @ flat(vdr_precalc) +// Shape: (nat * des_per_atom, nat * des_per_atom). +// +// Requires gevdm (deepks_scf must be active). +void cal_vdrpre_square(const int nlocal, + const int nat, + const int R_size, + const DeePKS_Param& deepks_param, + const std::vector*>& phialpha, + const std::vector& gevdm, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& vdrpre_square); + +// Square current-run force/stress operators for the normal-equation LHS. +// gvx shape: (nat_force, 3, nat_desc, des_per_atom) +// gvepsl shape: (6, nat_desc, des_per_atom) +// output shape: (nat_desc * des_per_atom, nat_desc * des_per_atom) +void cal_gvx_square(const torch::Tensor& gvx, torch::Tensor& gvx_square); +void cal_gvepsl_square(const torch::Tensor& gvepsl, torch::Tensor& gvepsl_square); + +template +void cal_phialpha_hamilt_proj(const int nlocal, + const int nat, + const DeePKS_Param& deepks_param, + const std::vector*>& phialpha, + const hamilt::HContainer& hR, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& dot_phialpha_hamilt); + +} // namespace DeePKS_domain + +#endif +#endif diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index 41f7549321..e53bd9e0ad 100644 --- a/source/source_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -14,15 +14,15 @@ #include "source_hamilt/module_hcontainer/atom_pair.h" void DeePKS_domain::prepare_phialpha_iRmat(const int nlocal, - const int R_size, - const DeePKS_Param& deepks_param, - const std::vector*> phialpha, - const UnitCell& ucell, - const LCAO_Orbitals& orb, - const Parallel_Orbitals& pv, - const Grid_Driver& GridD, - torch::Tensor& overlap, - torch::Tensor& iRmat) + const int R_size, + const DeePKS_Param& deepks_param, + const std::vector*> phialpha, + const UnitCell& ucell, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& pv, + const Grid_Driver& GridD, + torch::Tensor& overlap, + torch::Tensor& iRmat) { ModuleBase::TITLE("DeePKS_domain", "prepare_phialpha_iRmat"); ModuleBase::timer::start("DeePKS_domain", "prepare_phialpha_iRmat"); @@ -30,27 +30,24 @@ void DeePKS_domain::prepare_phialpha_iRmat(const int nlocal, // get the maximum nnmax std::vector nnmax_vec(ucell.nat, 0); - DeePKS_domain::iterate_ad1( - ucell, - GridD, - orb, - false, // no trace_alpha - [&](const int iat, - const ModuleBase::Vector3& tau0, - const int ibt, - const ModuleBase::Vector3& tau1, - const int start, - const int nw_tot, - ModuleBase::Vector3 dR) - { - if (phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) - { - return; // to next loop - } - nnmax_vec[iat]++; - } - ); - + DeePKS_domain::iterate_ad1(ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt, + const ModuleBase::Vector3& tau1, + const int start, + const int nw_tot, + ModuleBase::Vector3 dR) { + if (phialpha[0]->find_matrix(iat, ibt, dR.x, dR.y, dR.z) == nullptr) + { + return; // to next loop + } + nnmax_vec[iat]++; + }); + int nnmax = *std::max_element(nnmax_vec.begin(), nnmax_vec.end()); overlap = torch::zeros({ucell.nat, nnmax, nlocal, deepks_param.des_per_atom}, dtype); torch::Tensor dRmat_tmp = torch::zeros({ucell.nat, nnmax, 3}, torch::kInt32); @@ -58,42 +55,40 @@ void DeePKS_domain::prepare_phialpha_iRmat(const int nlocal, auto dRmat_accessor = dRmat_tmp.accessor(); std::fill(nnmax_vec.begin(), nnmax_vec.end(), 0); - DeePKS_domain::iterate_ad1( - ucell, - GridD, - orb, - false, // no trace_alpha - [&](const int iat, - const ModuleBase::Vector3& tau0, - const int ibt, - const ModuleBase::Vector3& tau1, - const int start, - const int nw_tot, - ModuleBase::Vector3 dR) - { - hamilt::BaseMatrix* overlap_mat = phialpha[0]->find_matrix(iat, ibt, dR); - if (overlap_mat == nullptr) - { - return; // to next loop - } - dRmat_accessor[iat][nnmax_vec[iat]][0] = dR.x; - dRmat_accessor[iat][nnmax_vec[iat]][1] = dR.y; - dRmat_accessor[iat][nnmax_vec[iat]][2] = dR.z; + DeePKS_domain::iterate_ad1(ucell, + GridD, + orb, + false, // no trace_alpha + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt, + const ModuleBase::Vector3& tau1, + const int start, + const int nw_tot, + ModuleBase::Vector3 dR) { + hamilt::BaseMatrix* overlap_mat = phialpha[0]->find_matrix(iat, ibt, dR); + if (overlap_mat == nullptr) + { + return; // to next loop + } + dRmat_accessor[iat][nnmax_vec[iat]][0] = dR.x; + dRmat_accessor[iat][nnmax_vec[iat]][1] = dR.y; + dRmat_accessor[iat][nnmax_vec[iat]][2] = dR.z; - for (int ix = 0; ix < nw_tot; ix++) - { - if (pv.global2local_row(start + ix) < 0 || pv.global2local_col(start + ix) < 0) - { - continue; - } - for (int iy = 0; iy < deepks_param.des_per_atom; iy++) - { - overlap_accessor[iat][nnmax_vec[iat]][start + ix][iy] = overlap_mat->get_value(ix, iy); - } - } - nnmax_vec[iat]++; - } - ); + for (int ix = 0; ix < nw_tot; ix++) + { + if (pv.global2local_row(start + ix) < 0 || pv.global2local_col(start + ix) < 0) + { + continue; + } + for (int iy = 0; iy < deepks_param.des_per_atom; iy++) + { + overlap_accessor[iat][nnmax_vec[iat]][start + ix][iy] + = overlap_mat->get_value(ix, iy); + } + } + nnmax_vec[iat]++; + }); #ifdef __MPI Parallel_Reduce::reduce_all(overlap.data_ptr(), overlap.numel()); #endif @@ -119,124 +114,153 @@ void DeePKS_domain::cal_vdr_precalc(const int nlocal, ModuleBase::TITLE("DeePKS_domain", "calc_vdr_precalc"); ModuleBase::timer::start("DeePKS_domain", "calc_vdr_precalc"); - torch::Tensor vdr_pdm = torch::zeros({R_size, - R_size, - R_size, - nlocal, - nlocal, - deepks_param.inlmax, - (2 * deepks_param.lmaxd + 1), - (2 * deepks_param.lmaxd + 1)}, - torch::TensorOptions().dtype(torch::kFloat64)); - auto accessor = vdr_pdm.accessor(); + const int des_per_atom = deepks_param.des_per_atom; - DeePKS_domain::iterate_ad2(ucell, - GridD, - orb, - false, // no trace_alpha - [&](const int iat, - const ModuleBase::Vector3& tau0, - const int ibt1, - const ModuleBase::Vector3& tau1, - const int start1, - const int nw1_tot, - ModuleBase::Vector3 dR1, - const int ibt2, - const ModuleBase::Vector3& tau2, - const int start2, - const int nw2_tot, - ModuleBase::Vector3 dR2) { - const int T0 = ucell.iat2it[iat]; - const int I0 = ucell.iat2ia[iat]; - if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr - || phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) - { - return; // to next loop - } + // Shape: (R_size, R_size, R_size, nlocal, nlocal, nat, des_per_atom) + torch::Tensor vdr_prec = torch::zeros({R_size, R_size, R_size, nlocal, nlocal, nat, des_per_atom}, + torch::TensorOptions().dtype(torch::kFloat64)); + auto accessor = vdr_prec.accessor(); - hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); - hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); - assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - ModuleBase::Vector3 dR = dR2 - dR1; - int iRx = DeePKS_domain::mapping_R(dR.x); - int iRy = DeePKS_domain::mapping_R(dR.y); - int iRz = DeePKS_domain::mapping_R(dR.z); - // Make sure the index is in range we need to save - if (iRx >= R_size || iRy >= R_size || iRz >= R_size) - { - return; // to next loop - } + DeePKS_domain::iterate_ad2( + ucell, + GridD, + orb, + false, + [&](const int iat, + const ModuleBase::Vector3& tau0, + const int ibt1, + const ModuleBase::Vector3& tau1, + const int start1, + const int nw1_tot, + ModuleBase::Vector3 dR1, + const int ibt2, + const ModuleBase::Vector3& tau2, + const int start2, + const int nw2_tot, + ModuleBase::Vector3 dR2) { + if (phialpha[0]->find_matrix(iat, ibt1, dR1.x, dR1.y, dR1.z) == nullptr + || phialpha[0]->find_matrix(iat, ibt2, dR2.x, dR2.y, dR2.z) == nullptr) + { + return; + } - for (int iw1 = 0; iw1 < nw1_tot; ++iw1) - { - const int iw1_all = start1 + iw1; // this is \mu - const int iw1_local = pv.global2local_row(iw1_all); - if (iw1_local < 0) - { - continue; - } - for (int iw2 = 0; iw2 < nw2_tot; ++iw2) - { - const int iw2_all = start2 + iw2; // this is \nu - const int iw2_local = pv.global2local_col(iw2_all); - if (iw2_local < 0) - { - continue; - } + hamilt::BaseMatrix* overlap_1 = phialpha[0]->find_matrix(iat, ibt1, dR1); + hamilt::BaseMatrix* overlap_2 = phialpha[0]->find_matrix(iat, ibt2, dR2); + assert(overlap_1->get_col_size() == overlap_2->get_col_size()); - int ib = 0; - for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) - { - for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0) - { - const int inl = deepks_param.inl_index[T0](I0, L0, N0); - const int nm = 2 * L0 + 1; + const ModuleBase::Vector3 dR = dR2 - dR1; + const int iRx = DeePKS_domain::mapping_R(dR.x); + const int iRy = DeePKS_domain::mapping_R(dR.y); + const int iRz = DeePKS_domain::mapping_R(dR.z); + if (iRx >= R_size || iRy >= R_size || iRz >= R_size) + { + return; + } - for (int m1 = 0; m1 < nm; ++m1) // nm = 1 for s, 3 for p, 5 for d - { - for (int m2 = 0; m2 < nm; ++m2) // nm = 1 for s, 3 for p, 5 for d - { - double tmp = overlap_1->get_value(iw1, ib + m1) - * overlap_2->get_value(iw2, ib + m2); - accessor[iRx][iRy][iRz][iw1_all][iw2_all][inl][m1][m2] - += tmp; - } - } - ib += nm; - } - } - } // iw2 - } // iw1 - }); + // Collect MPI-local orbital indices for row (ibt1) and col (ibt2). + std::vector row_iw, row_iw_all, col_iw, col_iw_all; + row_iw.reserve(nw1_tot); + row_iw_all.reserve(nw1_tot); + col_iw.reserve(nw2_tot); + col_iw_all.reserve(nw2_tot); + for (int iw1 = 0; iw1 < nw1_tot; ++iw1) + { + if (pv.global2local_row(start1 + iw1) >= 0) + { + row_iw.push_back(iw1); + row_iw_all.push_back(start1 + iw1); + } + } + for (int iw2 = 0; iw2 < nw2_tot; ++iw2) + { + if (pv.global2local_col(start2 + iw2) >= 0) + { + col_iw.push_back(iw2); + col_iw_all.push_back(start2 + iw2); + } + } + const int nrow = static_cast(row_iw.size()); + const int ncol = static_cast(col_iw.size()); + if (nrow == 0 || ncol == 0) + { + return; + } + const int npairs = nrow * ncol; -#ifdef __MPI - const int size = R_size * R_size * R_size * nlocal * nlocal * deepks_param.inlmax * (2 * deepks_param.lmaxd + 1) - * (2 * deepks_param.lmaxd + 1); - double* data_ptr = vdr_pdm.data_ptr(); - Parallel_Reduce::reduce_all(data_ptr, size); -#endif + int ib = 0; + int nl = 0; + for (int L0 = 0; L0 <= orb.Alpha[0].getLmax(); ++L0) + { + for (int N0 = 0; N0 < orb.Alpha[0].getNchi(L0); ++N0, ++nl) + { + const int nm = 2 * L0 + 1; + const int nm2 = nm * nm; - // transfer v_delta_pdm to v_delta_pdm_vector - int nlmax = deepks_param.inlmax / nat; - std::vector vdr_pdm_vector; - for (int nl = 0; nl < nlmax; ++nl) - { - int nm = 2 * deepks_param.inl2l[nl] + 1; - torch::Tensor vdr_pdm_sliced - = vdr_pdm.slice(5, nl, deepks_param.inlmax, nlmax).slice(6, 0, nm, 1).slice(7, 0, nm, 1); - vdr_pdm_vector.push_back(vdr_pdm_sliced); - } + // T_flat[k1*ncol+k2, m1*nm+m2] = pa1[iw1,ib+m1] * pa2[iw2,ib+m2] + std::vector T_flat(npairs * nm2); + for (int k1 = 0; k1 < nrow; ++k1) + { + const int iw1 = row_iw[k1]; + for (int k2 = 0; k2 < ncol; ++k2) + { + const int iw2 = col_iw[k2]; + const int k = k1 * ncol + k2; + for (int m1 = 0; m1 < nm; ++m1) + { + const double a = overlap_1->get_value(iw1, ib + m1); + for (int m2 = 0; m2 < nm; ++m2) + { + T_flat[k * nm2 + m1 * nm + m2] = a * overlap_2->get_value(iw2, ib + m2); + } + } + } + } - assert(vdr_pdm_vector.size() == nlmax); + // gdata[v, m1*nm+m2] = gevdm[nl][iat, v, m1, m2] + // gevdm[nl] shape: (nat, nm, nm, nm), contiguous. + const double* gdata = gevdm[nl].data_ptr() + iat * nm * nm2; - // einsum for each nl: - std::vector vdr_vector; - for (int nl = 0; nl < nlmax; ++nl) - { - vdr_vector.push_back(at::einsum("pqrxyamn, avmn->pqrxyav", {vdr_pdm_vector[nl], gevdm[nl]})); - } + // result[k, v] = sum_m T_flat[k, m] * gdata[v, m] + std::vector result(npairs * nm, 0.0); + for (int k = 0; k < npairs; ++k) + { + const double* T_row = T_flat.data() + k * nm2; + for (int v = 0; v < nm; ++v) + { + const double* g_row = gdata + v * nm2; + double sum = 0.0; + for (int m = 0; m < nm2; ++m) + { + sum += T_row[m] * g_row[m]; + } + result[k * nm + v] = sum; + } + } + + for (int k1 = 0; k1 < nrow; ++k1) + { + const int iw1_all = row_iw_all[k1]; + for (int k2 = 0; k2 < ncol; ++k2) + { + const int iw2_all = col_iw_all[k2]; + const double* res_row = result.data() + (k1 * ncol + k2) * nm; + for (int v = 0; v < nm; ++v) + { + accessor[iRx][iRy][iRz][iw1_all][iw2_all][iat][ib + v] += res_row[v]; + } + } + } + + ib += nm; + } + } + }); + +#ifdef __MPI + Parallel_Reduce::reduce_all(vdr_prec.data_ptr(), vdr_prec.numel()); +#endif - vdr_precalc = torch::cat(vdr_vector, -1); + vdr_precalc = vdr_prec; ModuleBase::timer::end("DeePKS_domain", "calc_vdr_precalc"); return; diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 2923ba0926..933dedaf37 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17498102e-02 -3.61052459e-03 -7.54438128e-05 -9.44247524e-04 1.61986999e-03 -4.90255900e-03 - 2.15800865e-03 -5.70669676e-04 -1.35107477e-03 -2.17830159e-03 -8.33086626e-03 1.88540854e-03 - 7.48808646e-04 4.25202426e-03 -3.31807243e-03 -3.10543628e-04 -1.95333496e-03 1.84979583e-03 - 2.75288216e-03 -4.52014033e-04 4.08658565e-04 1.42977647e-03 4.11087520e-03 -3.61052459e-03 - -3.31699856e-03 5.58104661e-05 3.98553786e-04 -4.50684086e-04 2.18027972e-03 1.84858902e-03 - 1.16949661e-04 4.32832162e-04 5.80151667e-05 7.09224703e-04 8.73520518e-04 -3.83717346e-05 - 9.02725839e-04 -2.62127336e-03 7.09791760e-05 -2.94560899e-04 1.42359528e-03 6.59772937e-04 - 2.21800235e-04 8.24801939e-04 3.56645863e-04 3.76122269e-03 -7.54438128e-05 5.58104661e-05 - -2.29974267e-03 1.05665544e-03 7.51006528e-04 -9.12178604e-05 1.02407551e-04 -7.22524202e-05 - -5.44211925e-05 -2.22349551e-04 -2.94638278e-04 -1.21260490e-04 -8.30420255e-04 2.76526455e-04 - 1.95811259e-04 2.59923259e-04 -1.20000251e-04 -5.23637038e-05 -7.50732089e-05 2.18338858e-04 - -8.75144104e-04 -5.58577307e-04 3.20789846e-04 -9.44247524e-04 3.98553786e-04 1.05665544e-03 - 6.28220408e-04 2.10525694e-03 -1.27997526e-03 4.23129124e-04 -3.24571335e-04 -8.00388705e-04 - -1.24782582e-03 -2.64115666e-03 -7.06042378e-04 3.98266206e-04 3.85623476e-04 6.13899926e-04 - -1.22684961e-04 -1.29541605e-04 -1.31673916e-04 -2.87235387e-05 -2.61609086e-04 4.81971450e-04 - -9.35123077e-04 4.66943253e-04 1.61986999e-03 -4.50684086e-04 7.51006528e-04 2.10525694e-03 - -5.95475829e-04 2.30270542e-03 -5.91966381e-05 4.50786859e-04 1.37702620e-03 9.13200218e-04 - 3.71784106e-03 5.80850827e-04 -1.07679174e-04 -5.70139350e-04 -5.47755461e-04 -4.56685209e-05 - -1.05717934e-04 1.15285129e-04 -2.27336966e-04 -3.08072284e-04 2.01487980e-04 -1.30146545e-03 - -2.82462575e-04 -4.90255900e-03 2.18027972e-03 -9.12178604e-05 -1.27997526e-03 2.30270542e-03 - -1.18216403e-02 -3.64667624e-03 -4.37566860e-04 -1.05074590e-03 -1.63337698e-03 -8.46741204e-03 - 1.81654415e-03 1.45952947e-03 4.45902462e-03 3.07078400e-03 -6.64563237e-04 -1.93707254e-03 - -1.63038969e-03 2.38618622e-03 -1.34178204e-03 -1.60693394e-03 1.01425803e-03 -3.99590827e-03 - 2.15800865e-03 1.84858902e-03 1.02407551e-04 4.23129124e-04 -5.91966381e-05 -3.64667624e-03 - -3.33891648e-03 1.35864466e-04 3.81838533e-04 3.68532938e-04 6.11389080e-04 8.26950622e-04 - 5.41766077e-04 1.07209735e-03 2.59276364e-03 -2.14978676e-04 -2.83998569e-04 -1.38106978e-03 - 3.29862640e-04 -6.11669443e-04 -1.05034985e-03 -3.39904052e-05 -3.77373809e-03 -5.70669676e-04 - 1.16949661e-04 -7.22524202e-05 -3.24571335e-04 4.50786859e-04 -4.37566860e-04 1.35864466e-04 - -2.52411016e-03 5.48250687e-04 -3.72303350e-04 -1.08316086e-03 -2.51215463e-04 -8.43308180e-04 - 4.26188251e-04 -1.27684866e-04 2.70515843e-04 -7.78958753e-05 1.91999779e-05 3.01206288e-04 - 2.01522835e-04 8.82645639e-04 -9.62103604e-05 -4.10893413e-04 -1.35107477e-03 4.32832162e-04 - -5.44211925e-05 -8.00388705e-04 1.37702620e-03 -1.05074590e-03 3.81838533e-04 5.48250687e-04 - 4.67202479e-04 -2.38023755e-03 -2.79061024e-03 -7.51976457e-04 2.99371784e-04 5.09674247e-04 - -7.01727157e-04 -7.88616392e-05 -7.92173844e-05 1.49836493e-04 -1.49186266e-04 -3.56796125e-04 - -2.30235996e-04 -1.02747269e-03 -3.50521213e-04 -2.17830159e-03 5.80151667e-05 -2.22349551e-04 - -1.24782582e-03 9.13200218e-04 -1.63337698e-03 3.68532938e-04 -3.72303350e-04 -2.38023755e-03 - -3.14605030e-04 -3.57096100e-03 -5.67196030e-04 1.88213653e-04 5.30061723e-04 -4.31417192e-04 - 2.15895024e-05 1.59119798e-04 1.02201741e-04 1.95537538e-04 2.11979530e-04 -3.64526136e-04 - 1.42107857e-03 -3.13660829e-04 -8.33086626e-03 7.09224703e-04 -2.94638278e-04 -2.64115666e-03 - 3.71784106e-03 -8.46741204e-03 6.11389080e-04 -1.08316086e-03 -2.79061024e-03 -3.57096100e-03 - -1.26985967e-02 -5.26899281e-04 6.38273058e-04 2.51481324e-03 -6.49001576e-05 -4.03526117e-04 - -1.58487468e-03 2.81393346e-05 1.75138494e-03 -5.49096179e-04 -4.39065389e-04 1.07386213e-03 - 1.15208489e-05 1.88540854e-03 8.73520518e-04 -1.21260490e-04 -7.06042378e-04 5.80850827e-04 - 1.81654415e-03 8.26950622e-04 -2.51215463e-04 -7.51976457e-04 -5.67196030e-04 -5.26899281e-04 - -1.84688310e-03 -5.10188070e-04 -2.01752824e-03 6.94254136e-05 1.40203646e-04 5.83361627e-04 - -9.14346859e-05 -1.07442592e-03 5.19004114e-04 1.87839762e-04 3.51089081e-05 -6.08924162e-05 - 7.48808646e-04 -3.83717346e-05 -8.30420255e-04 3.98266206e-04 -1.07679174e-04 1.45952947e-03 - 5.41766077e-04 -8.43308180e-04 2.99371784e-04 1.88213653e-04 6.38273058e-04 -5.10188070e-04 - -1.82182178e-03 -5.75768799e-04 -6.84253432e-05 -5.86106078e-05 2.49636017e-04 2.43584387e-04 - 9.93231582e-05 1.09838444e-03 1.71324856e-04 -7.57350938e-04 2.88697514e-04 4.25202426e-03 - 9.02725839e-04 2.76526455e-04 3.85623476e-04 -5.70139350e-04 4.45902462e-03 1.07209735e-03 - 4.26188251e-04 5.09674247e-04 5.30061723e-04 2.51481324e-03 -2.01752824e-03 -5.75768799e-04 - -3.88327237e-03 -7.47142126e-05 2.52237925e-04 8.40519736e-04 -1.23768292e-05 -1.66503467e-03 - -3.30749597e-05 5.24825766e-04 -1.87821668e-03 1.23048795e-04 -3.31807243e-03 -2.62127336e-03 - 1.95811259e-04 6.13899926e-04 -5.47755461e-04 3.07078400e-03 2.59276364e-03 -1.27684866e-04 - -7.01727157e-04 -4.31417192e-04 -6.49001576e-05 6.94254136e-05 -6.84253432e-05 -7.47142126e-05 - -2.14307116e-03 2.37247642e-04 -3.73977631e-05 2.25142493e-03 1.71163800e-04 2.64605814e-04 - 8.83936658e-04 2.20557603e-04 3.59351113e-03 -3.10543628e-04 7.09791760e-05 2.59923259e-04 - -1.22684961e-04 -4.56685209e-05 -6.64563237e-04 -2.14978676e-04 2.70515843e-04 -7.88616392e-05 - 2.15895024e-05 -4.03526117e-04 1.40203646e-04 -5.86106078e-05 2.52237925e-04 2.37247642e-04 - -1.52609475e-04 -1.16815394e-04 -1.19273268e-05 1.96284222e-04 -9.80480809e-05 -7.51985212e-05 - 8.40516553e-07 -1.83619439e-04 -1.95333496e-03 -2.94560899e-04 -1.20000251e-04 -1.29541605e-04 - -1.05717934e-04 -1.93707254e-03 -2.83998569e-04 -7.78958753e-05 -7.92173844e-05 1.59119798e-04 - -1.58487468e-03 5.83361627e-04 2.49636017e-04 8.40519736e-04 -3.73977631e-05 -1.16815394e-04 - -5.99307811e-04 5.52841564e-05 7.83768457e-04 -3.57913823e-04 -1.54742237e-04 7.55617850e-05 - 2.49881010e-05 1.84979583e-03 1.42359528e-03 -5.23637038e-05 -1.31673916e-04 1.15285129e-04 - -1.63038969e-03 -1.38106978e-03 1.91999779e-05 1.49836493e-04 1.02201741e-04 2.81393346e-05 - -9.14346859e-05 2.43584387e-04 -1.23768292e-05 2.25142493e-03 -1.19273268e-05 5.52841564e-05 - -3.74321784e-04 -1.27430231e-04 -1.94412827e-04 -4.35675557e-04 -1.52893539e-04 -1.80679633e-03 - 2.75288216e-03 6.59772937e-04 -7.50732089e-05 -2.87235387e-05 -2.27336966e-04 2.38618622e-03 - 3.29862640e-04 3.01206288e-04 -1.49186266e-04 1.95537538e-04 1.75138494e-03 -1.07442592e-03 - 9.93231582e-05 -1.66503467e-03 1.71163800e-04 1.96284222e-04 7.83768457e-04 -1.27430231e-04 - -5.87083775e-04 8.53907628e-04 -2.91190577e-04 -5.25512710e-04 -2.73797301e-04 -4.52014033e-04 - 2.21800235e-04 2.18338858e-04 -2.61609086e-04 -3.08072284e-04 -1.34178204e-03 -6.11669443e-04 - 2.01522835e-04 -3.56796125e-04 2.11979530e-04 -5.49096179e-04 5.19004114e-04 1.09838444e-03 - -3.30749597e-05 2.64605814e-04 -9.80480809e-05 -3.57913823e-04 -1.94412827e-04 8.53907628e-04 - 1.25554826e-03 -3.88609509e-04 4.69931865e-04 -9.57872771e-04 4.08658565e-04 8.24801939e-04 - -8.75144104e-04 4.81971450e-04 2.01487980e-04 -1.60693394e-03 -1.05034985e-03 8.82645639e-04 - -2.30235996e-04 -3.64526136e-04 -4.39065389e-04 1.87839762e-04 1.71324856e-04 5.24825766e-04 - 8.83936658e-04 -7.51985212e-05 -1.54742237e-04 -4.35675557e-04 -2.91190577e-04 -3.88609509e-04 - -2.37945852e-03 -5.13633522e-04 -1.20523306e-03 1.42977647e-03 3.56645863e-04 -5.58577307e-04 - -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 - 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 - 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 - 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 - -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 - 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 - 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 - -7.10187317e-03 + -5.87490510e-03 -1.80526230e-03 -3.77219064e-05 -4.72123762e-04 8.09934995e-04 -2.45127950e-03 + 1.07900432e-03 -2.85334838e-04 -6.75537385e-04 -1.08915079e-03 -4.16543313e-03 9.42704270e-04 + 3.74404323e-04 2.12601213e-03 -1.65903622e-03 -1.55271814e-04 -9.76667480e-04 9.24897915e-04 + 1.37644108e-03 -2.26007017e-04 2.04329283e-04 7.14888235e-04 2.05543760e-03 -1.80526230e-03 + -1.65849928e-03 2.79052331e-05 1.99276893e-04 -2.25342043e-04 1.09013986e-03 9.24294510e-04 + 5.84748305e-05 2.16416081e-04 2.90075834e-05 3.54612351e-04 4.36760259e-04 -1.91858673e-05 + 4.51362919e-04 -1.31063668e-03 3.54895880e-05 -1.47280450e-04 7.11797640e-04 3.29886469e-04 + 1.10900118e-04 4.12400970e-04 1.78322932e-04 1.88061135e-03 -3.77219064e-05 2.79052331e-05 + -1.14987133e-03 5.28327720e-04 3.75503264e-04 -4.56089302e-05 5.12037755e-05 -3.61262101e-05 + -2.72105963e-05 -1.11174775e-04 -1.47319139e-04 -6.06302450e-05 -4.15210127e-04 1.38263227e-04 + 9.79056295e-05 1.29961630e-04 -6.00001255e-05 -2.61818519e-05 -3.75366045e-05 1.09169429e-04 + -4.37572052e-04 -2.79288653e-04 1.60394923e-04 -4.72123762e-04 1.99276893e-04 5.28327720e-04 + 3.14110204e-04 1.05262847e-03 -6.39987630e-04 2.11564562e-04 -1.62285668e-04 -4.00194352e-04 + -6.23912910e-04 -1.32057833e-03 -3.53021189e-04 1.99133103e-04 1.92811738e-04 3.06949963e-04 + -6.13424805e-05 -6.47708025e-05 -6.58369580e-05 -1.43617693e-05 -1.30804543e-04 2.40985725e-04 + -4.67561538e-04 2.33471627e-04 8.09934995e-04 -2.25342043e-04 3.75503264e-04 1.05262847e-03 + -2.97737914e-04 1.15135271e-03 -2.95983190e-05 2.25393429e-04 6.88513100e-04 4.56600109e-04 + 1.85892053e-03 2.90425413e-04 -5.38395870e-05 -2.85069675e-04 -2.73877731e-04 -2.28342604e-05 + -5.28589670e-05 5.76425645e-05 -1.13668483e-04 -1.54036142e-04 1.00743990e-04 -6.50732725e-04 + -1.41231288e-04 -2.45127950e-03 1.09013986e-03 -4.56089302e-05 -6.39987630e-04 1.15135271e-03 + -5.91082015e-03 -1.82333812e-03 -2.18783430e-04 -5.25372950e-04 -8.16688490e-04 -4.23370602e-03 + 9.08272075e-04 7.29764735e-04 2.22951231e-03 1.53539200e-03 -3.32281618e-04 -9.68536270e-04 + -8.15194845e-04 1.19309311e-03 -6.70891020e-04 -8.03466970e-04 5.07129015e-04 -1.99795414e-03 + 1.07900432e-03 9.24294510e-04 5.12037755e-05 2.11564562e-04 -2.95983190e-05 -1.82333812e-03 + -1.66945824e-03 6.79322330e-05 1.90919266e-04 1.84266469e-04 3.05694540e-04 4.13475311e-04 + 2.70883038e-04 5.36048675e-04 1.29638182e-03 -1.07489338e-04 -1.41999284e-04 -6.90534890e-04 + 1.64931320e-04 -3.05834721e-04 -5.25174925e-04 -1.69952026e-05 -1.88686905e-03 -2.85334838e-04 + 5.84748305e-05 -3.61262101e-05 -1.62285668e-04 2.25393429e-04 -2.18783430e-04 6.79322330e-05 + -1.26205508e-03 2.74125343e-04 -1.86151675e-04 -5.41580430e-04 -1.25607731e-04 -4.21654090e-04 + 2.13094126e-04 -6.38424330e-05 1.35257921e-04 -3.89479377e-05 9.59998895e-06 1.50603144e-04 + 1.00761418e-04 4.41322819e-04 -4.81051802e-05 -2.05446706e-04 -6.75537385e-04 2.16416081e-04 + -2.72105963e-05 -4.00194352e-04 6.88513100e-04 -5.25372950e-04 1.90919266e-04 2.74125343e-04 + 2.33601239e-04 -1.19011877e-03 -1.39530512e-03 -3.75988229e-04 1.49685892e-04 2.54837123e-04 + -3.50863578e-04 -3.94308196e-05 -3.96086922e-05 7.49182465e-05 -7.45931330e-05 -1.78398062e-04 + -1.15117998e-04 -5.13736345e-04 -1.75260606e-04 -1.08915079e-03 2.90075834e-05 -1.11174775e-04 + -6.23912910e-04 4.56600109e-04 -8.16688490e-04 1.84266469e-04 -1.86151675e-04 -1.19011877e-03 + -1.57302515e-04 -1.78548050e-03 -2.83598015e-04 9.41068265e-05 2.65030862e-04 -2.15708596e-04 + 1.07947512e-05 7.95598990e-05 5.11008705e-05 9.77687690e-05 1.05989765e-04 -1.82263068e-04 + 7.10539285e-04 -1.56830414e-04 -4.16543313e-03 3.54612351e-04 -1.47319139e-04 -1.32057833e-03 + 1.85892053e-03 -4.23370602e-03 3.05694540e-04 -5.41580430e-04 -1.39530512e-03 -1.78548050e-03 + -6.34929835e-03 -2.63449641e-04 3.19136529e-04 1.25740662e-03 -3.24500788e-05 -2.01763058e-04 + -7.92437340e-04 1.40696673e-05 8.75692470e-04 -2.74548090e-04 -2.19532695e-04 5.36931065e-04 + 5.76042445e-06 9.42704270e-04 4.36760259e-04 -6.06302450e-05 -3.53021189e-04 2.90425413e-04 + 9.08272075e-04 4.13475311e-04 -1.25607731e-04 -3.75988229e-04 -2.83598015e-04 -2.63449641e-04 + -9.23441550e-04 -2.55094035e-04 -1.00876412e-03 3.47127068e-05 7.01018230e-05 2.91680814e-04 + -4.57173429e-05 -5.37212960e-04 2.59502057e-04 9.39198810e-05 1.75544540e-05 -3.04462081e-05 + 3.74404323e-04 -1.91858673e-05 -4.15210127e-04 1.99133103e-04 -5.38395870e-05 7.29764735e-04 + 2.70883038e-04 -4.21654090e-04 1.49685892e-04 9.41068265e-05 3.19136529e-04 -2.55094035e-04 + -9.10910890e-04 -2.87884399e-04 -3.42126716e-05 -2.93053039e-05 1.24818009e-04 1.21792194e-04 + 4.96615791e-05 5.49192220e-04 8.56624280e-05 -3.78675469e-04 1.44348757e-04 2.12601213e-03 + 4.51362919e-04 1.38263227e-04 1.92811738e-04 -2.85069675e-04 2.22951231e-03 5.36048675e-04 + 2.13094126e-04 2.54837123e-04 2.65030862e-04 1.25740662e-03 -1.00876412e-03 -2.87884399e-04 + -1.94163618e-03 -3.73571063e-05 1.26118962e-04 4.20259868e-04 -6.18841460e-06 -8.32517335e-04 + -1.65374799e-05 2.62412883e-04 -9.39108340e-04 6.15243975e-05 -1.65903622e-03 -1.31063668e-03 + 9.79056295e-05 3.06949963e-04 -2.73877731e-04 1.53539200e-03 1.29638182e-03 -6.38424330e-05 + -3.50863578e-04 -2.15708596e-04 -3.24500788e-05 3.47127068e-05 -3.42126716e-05 -3.73571063e-05 + -1.07153558e-03 1.18623821e-04 -1.86988816e-05 1.12571246e-03 8.55819000e-05 1.32302907e-04 + 4.41968329e-04 1.10278801e-04 1.79675557e-03 -1.55271814e-04 3.54895880e-05 1.29961630e-04 + -6.13424805e-05 -2.28342604e-05 -3.32281618e-04 -1.07489338e-04 1.35257921e-04 -3.94308196e-05 + 1.07947512e-05 -2.01763058e-04 7.01018230e-05 -2.93053039e-05 1.26118962e-04 1.18623821e-04 + -7.63047375e-05 -5.84076970e-05 -5.96366340e-06 9.81421110e-05 -4.90240405e-05 -3.75992606e-05 + 4.20258276e-07 -9.18097195e-05 -9.76667480e-04 -1.47280450e-04 -6.00001255e-05 -6.47708025e-05 + -5.28589670e-05 -9.68536270e-04 -1.41999284e-04 -3.89479377e-05 -3.96086922e-05 7.95598990e-05 + -7.92437340e-04 2.91680814e-04 1.24818009e-04 4.20259868e-04 -1.86988816e-05 -5.84076970e-05 + -2.99653905e-04 2.76420782e-05 3.91884229e-04 -1.78956911e-04 -7.73711185e-05 3.77808925e-05 + 1.24940505e-05 9.24897915e-04 7.11797640e-04 -2.61818519e-05 -6.58369580e-05 5.76425645e-05 + -8.15194845e-04 -6.90534890e-04 9.59998895e-06 7.49182465e-05 5.11008705e-05 1.40696673e-05 + -4.57173429e-05 1.21792194e-04 -6.18841460e-06 1.12571246e-03 -5.96366340e-06 2.76420782e-05 + -1.87160892e-04 -6.37151155e-05 -9.72064135e-05 -2.17837779e-04 -7.64467695e-05 -9.03398165e-04 + 1.37644108e-03 3.29886469e-04 -3.75366045e-05 -1.43617693e-05 -1.13668483e-04 1.19309311e-03 + 1.64931320e-04 1.50603144e-04 -7.45931330e-05 9.77687690e-05 8.75692470e-04 -5.37212960e-04 + 4.96615791e-05 -8.32517335e-04 8.55819000e-05 9.81421110e-05 3.91884229e-04 -6.37151155e-05 + -2.93541888e-04 4.26953814e-04 -1.45595289e-04 -2.62756355e-04 -1.36898650e-04 -2.26007017e-04 + 1.10900118e-04 1.09169429e-04 -1.30804543e-04 -1.54036142e-04 -6.70891020e-04 -3.05834721e-04 + 1.00761418e-04 -1.78398062e-04 1.05989765e-04 -2.74548090e-04 2.59502057e-04 5.49192220e-04 + -1.65374799e-05 1.32302907e-04 -4.90240405e-05 -1.78956911e-04 -9.72064135e-05 4.26953814e-04 + 6.27774130e-04 -1.94304755e-04 2.34965932e-04 -4.78936385e-04 2.04329283e-04 4.12400970e-04 + -4.37572052e-04 2.40985725e-04 1.00743990e-04 -8.03466970e-04 -5.25174925e-04 4.41322819e-04 + -1.15117998e-04 -1.82263068e-04 -2.19532695e-04 9.39198810e-05 8.56624280e-05 2.62412883e-04 + 4.41968329e-04 -3.75992606e-05 -7.73711185e-05 -2.17837779e-04 -1.45595289e-04 -1.94304755e-04 + -1.18972926e-03 -2.56816761e-04 -6.02616530e-04 7.14888235e-04 1.78322932e-04 -2.79288653e-04 + -4.67561538e-04 -6.50732725e-04 5.07129015e-04 -1.69952026e-05 -4.81051802e-05 -5.13736345e-04 + 7.10539285e-04 5.36931065e-04 1.75544540e-05 -3.78675469e-04 -9.39108340e-04 1.10278801e-04 + 4.20258276e-07 3.77808925e-05 -7.64467695e-05 -2.62756355e-04 2.34965932e-04 -2.56816761e-04 + 1.36779898e-03 -2.30337852e-04 2.05543760e-03 1.88061135e-03 1.60394923e-04 2.33471627e-04 + -1.41231288e-04 -1.99795414e-03 -1.88686905e-03 -2.05446706e-04 -1.75260606e-04 -1.56830414e-04 + 5.76042445e-06 -3.04462081e-05 1.44348757e-04 6.15243975e-05 1.79675557e-03 -9.18097195e-05 + 1.24940505e-05 -9.03398165e-04 -1.36898650e-04 -4.78936385e-04 -6.02616530e-04 -2.30337852e-04 + -3.55093659e-03 # CSR column indices 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 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref index ea8287df88..9db272f0ec 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 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-6.97810860e-02 -6.72918470e-02 8.32460925e-02 -4.42769587e-02 + 7.64476670e-03 -9.05243645e-02 7.78683220e-03 3.18001192e-03 2.84457101e-02 -3.93156337e-03 + 1.59945414e+00 8.49903605e-03 3.63782012e-03 -3.22145019e-02 -7.14416285e-03 -1.88220145e-02 + 1.94601946e-02 -1.41500488e-01 9.78534005e-03 -2.67287077e-02 -2.82636551e-02 2.72434169e-02 + -1.20011349e-01 3.80525867e-02 1.08608309e-01 -3.06442314e-02 1.63192233e-02 7.45982035e-02 + 3.62566638e-02 1.21030156e-02 -1.13639113e-02 -1.09120388e-02 -5.36443405e-03 8.49903605e-03 + 1.62959630e+00 -6.97166105e-03 -6.07158910e-03 -2.25144900e-02 4.53722737e-04 6.18450460e-03 + 1.96401800e-01 -3.83479076e-02 3.33701806e-02 -2.10073713e-02 2.24562987e-02 -1.50730863e-01 + 1.20104974e-01 8.14464850e-02 -1.91616689e-02 9.83691565e-03 3.95213759e-03 1.22331256e-02 + 4.54824099e-02 -2.20709323e-03 -5.34459875e-03 -1.49930092e-02 3.63782012e-03 -6.97166105e-03 + 1.59829581e+00 8.99282745e-03 -4.57066959e-02 8.96512970e-03 -2.45636242e-02 -9.59181830e-03 + -2.35042484e-01 -7.12051885e-02 4.33474646e-03 -2.23238357e-02 -2.36769289e-02 -2.15499895e-01 + 1.13238379e-01 3.41501247e-02 -1.75780750e-02 -4.76229568e-03 4.72467435e-02 8.72741320e-03 + 2.02146504e-03 6.71049235e-04 -3.80841224e-03 -3.22145019e-02 -6.07158910e-03 8.99282745e-03 + 1.56266561e+00 -7.54769480e-03 4.57624135e-02 -3.10548520e-02 -3.84804116e-02 -1.12100493e-01 + 2.60992006e-01 -4.08032522e-02 3.22008895e-02 1.20399550e-01 1.22130606e-01 2.20532871e-01 + 7.52151345e-04 -1.51734376e-03 1.21150615e-02 -7.93822795e-04 1.83010752e-01 -5.35903735e-03 + 8.10344305e-04 -6.14422055e-02 -7.14416285e-03 -2.25144900e-02 -4.57066959e-02 -7.54769480e-03 + 1.42952663e+00 # CSR column indices 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 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 2923ba0926..933dedaf37 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17498102e-02 -3.61052459e-03 -7.54438128e-05 -9.44247524e-04 1.61986999e-03 -4.90255900e-03 - 2.15800865e-03 -5.70669676e-04 -1.35107477e-03 -2.17830159e-03 -8.33086626e-03 1.88540854e-03 - 7.48808646e-04 4.25202426e-03 -3.31807243e-03 -3.10543628e-04 -1.95333496e-03 1.84979583e-03 - 2.75288216e-03 -4.52014033e-04 4.08658565e-04 1.42977647e-03 4.11087520e-03 -3.61052459e-03 - -3.31699856e-03 5.58104661e-05 3.98553786e-04 -4.50684086e-04 2.18027972e-03 1.84858902e-03 - 1.16949661e-04 4.32832162e-04 5.80151667e-05 7.09224703e-04 8.73520518e-04 -3.83717346e-05 - 9.02725839e-04 -2.62127336e-03 7.09791760e-05 -2.94560899e-04 1.42359528e-03 6.59772937e-04 - 2.21800235e-04 8.24801939e-04 3.56645863e-04 3.76122269e-03 -7.54438128e-05 5.58104661e-05 - -2.29974267e-03 1.05665544e-03 7.51006528e-04 -9.12178604e-05 1.02407551e-04 -7.22524202e-05 - -5.44211925e-05 -2.22349551e-04 -2.94638278e-04 -1.21260490e-04 -8.30420255e-04 2.76526455e-04 - 1.95811259e-04 2.59923259e-04 -1.20000251e-04 -5.23637038e-05 -7.50732089e-05 2.18338858e-04 - -8.75144104e-04 -5.58577307e-04 3.20789846e-04 -9.44247524e-04 3.98553786e-04 1.05665544e-03 - 6.28220408e-04 2.10525694e-03 -1.27997526e-03 4.23129124e-04 -3.24571335e-04 -8.00388705e-04 - -1.24782582e-03 -2.64115666e-03 -7.06042378e-04 3.98266206e-04 3.85623476e-04 6.13899926e-04 - -1.22684961e-04 -1.29541605e-04 -1.31673916e-04 -2.87235387e-05 -2.61609086e-04 4.81971450e-04 - -9.35123077e-04 4.66943253e-04 1.61986999e-03 -4.50684086e-04 7.51006528e-04 2.10525694e-03 - -5.95475829e-04 2.30270542e-03 -5.91966381e-05 4.50786859e-04 1.37702620e-03 9.13200218e-04 - 3.71784106e-03 5.80850827e-04 -1.07679174e-04 -5.70139350e-04 -5.47755461e-04 -4.56685209e-05 - -1.05717934e-04 1.15285129e-04 -2.27336966e-04 -3.08072284e-04 2.01487980e-04 -1.30146545e-03 - -2.82462575e-04 -4.90255900e-03 2.18027972e-03 -9.12178604e-05 -1.27997526e-03 2.30270542e-03 - -1.18216403e-02 -3.64667624e-03 -4.37566860e-04 -1.05074590e-03 -1.63337698e-03 -8.46741204e-03 - 1.81654415e-03 1.45952947e-03 4.45902462e-03 3.07078400e-03 -6.64563237e-04 -1.93707254e-03 - -1.63038969e-03 2.38618622e-03 -1.34178204e-03 -1.60693394e-03 1.01425803e-03 -3.99590827e-03 - 2.15800865e-03 1.84858902e-03 1.02407551e-04 4.23129124e-04 -5.91966381e-05 -3.64667624e-03 - -3.33891648e-03 1.35864466e-04 3.81838533e-04 3.68532938e-04 6.11389080e-04 8.26950622e-04 - 5.41766077e-04 1.07209735e-03 2.59276364e-03 -2.14978676e-04 -2.83998569e-04 -1.38106978e-03 - 3.29862640e-04 -6.11669443e-04 -1.05034985e-03 -3.39904052e-05 -3.77373809e-03 -5.70669676e-04 - 1.16949661e-04 -7.22524202e-05 -3.24571335e-04 4.50786859e-04 -4.37566860e-04 1.35864466e-04 - -2.52411016e-03 5.48250687e-04 -3.72303350e-04 -1.08316086e-03 -2.51215463e-04 -8.43308180e-04 - 4.26188251e-04 -1.27684866e-04 2.70515843e-04 -7.78958753e-05 1.91999779e-05 3.01206288e-04 - 2.01522835e-04 8.82645639e-04 -9.62103604e-05 -4.10893413e-04 -1.35107477e-03 4.32832162e-04 - -5.44211925e-05 -8.00388705e-04 1.37702620e-03 -1.05074590e-03 3.81838533e-04 5.48250687e-04 - 4.67202479e-04 -2.38023755e-03 -2.79061024e-03 -7.51976457e-04 2.99371784e-04 5.09674247e-04 - -7.01727157e-04 -7.88616392e-05 -7.92173844e-05 1.49836493e-04 -1.49186266e-04 -3.56796125e-04 - -2.30235996e-04 -1.02747269e-03 -3.50521213e-04 -2.17830159e-03 5.80151667e-05 -2.22349551e-04 - -1.24782582e-03 9.13200218e-04 -1.63337698e-03 3.68532938e-04 -3.72303350e-04 -2.38023755e-03 - -3.14605030e-04 -3.57096100e-03 -5.67196030e-04 1.88213653e-04 5.30061723e-04 -4.31417192e-04 - 2.15895024e-05 1.59119798e-04 1.02201741e-04 1.95537538e-04 2.11979530e-04 -3.64526136e-04 - 1.42107857e-03 -3.13660829e-04 -8.33086626e-03 7.09224703e-04 -2.94638278e-04 -2.64115666e-03 - 3.71784106e-03 -8.46741204e-03 6.11389080e-04 -1.08316086e-03 -2.79061024e-03 -3.57096100e-03 - -1.26985967e-02 -5.26899281e-04 6.38273058e-04 2.51481324e-03 -6.49001576e-05 -4.03526117e-04 - -1.58487468e-03 2.81393346e-05 1.75138494e-03 -5.49096179e-04 -4.39065389e-04 1.07386213e-03 - 1.15208489e-05 1.88540854e-03 8.73520518e-04 -1.21260490e-04 -7.06042378e-04 5.80850827e-04 - 1.81654415e-03 8.26950622e-04 -2.51215463e-04 -7.51976457e-04 -5.67196030e-04 -5.26899281e-04 - -1.84688310e-03 -5.10188070e-04 -2.01752824e-03 6.94254136e-05 1.40203646e-04 5.83361627e-04 - -9.14346859e-05 -1.07442592e-03 5.19004114e-04 1.87839762e-04 3.51089081e-05 -6.08924162e-05 - 7.48808646e-04 -3.83717346e-05 -8.30420255e-04 3.98266206e-04 -1.07679174e-04 1.45952947e-03 - 5.41766077e-04 -8.43308180e-04 2.99371784e-04 1.88213653e-04 6.38273058e-04 -5.10188070e-04 - -1.82182178e-03 -5.75768799e-04 -6.84253432e-05 -5.86106078e-05 2.49636017e-04 2.43584387e-04 - 9.93231582e-05 1.09838444e-03 1.71324856e-04 -7.57350938e-04 2.88697514e-04 4.25202426e-03 - 9.02725839e-04 2.76526455e-04 3.85623476e-04 -5.70139350e-04 4.45902462e-03 1.07209735e-03 - 4.26188251e-04 5.09674247e-04 5.30061723e-04 2.51481324e-03 -2.01752824e-03 -5.75768799e-04 - -3.88327237e-03 -7.47142126e-05 2.52237925e-04 8.40519736e-04 -1.23768292e-05 -1.66503467e-03 - -3.30749597e-05 5.24825766e-04 -1.87821668e-03 1.23048795e-04 -3.31807243e-03 -2.62127336e-03 - 1.95811259e-04 6.13899926e-04 -5.47755461e-04 3.07078400e-03 2.59276364e-03 -1.27684866e-04 - -7.01727157e-04 -4.31417192e-04 -6.49001576e-05 6.94254136e-05 -6.84253432e-05 -7.47142126e-05 - -2.14307116e-03 2.37247642e-04 -3.73977631e-05 2.25142493e-03 1.71163800e-04 2.64605814e-04 - 8.83936658e-04 2.20557603e-04 3.59351113e-03 -3.10543628e-04 7.09791760e-05 2.59923259e-04 - -1.22684961e-04 -4.56685209e-05 -6.64563237e-04 -2.14978676e-04 2.70515843e-04 -7.88616392e-05 - 2.15895024e-05 -4.03526117e-04 1.40203646e-04 -5.86106078e-05 2.52237925e-04 2.37247642e-04 - -1.52609475e-04 -1.16815394e-04 -1.19273268e-05 1.96284222e-04 -9.80480809e-05 -7.51985212e-05 - 8.40516553e-07 -1.83619439e-04 -1.95333496e-03 -2.94560899e-04 -1.20000251e-04 -1.29541605e-04 - -1.05717934e-04 -1.93707254e-03 -2.83998569e-04 -7.78958753e-05 -7.92173844e-05 1.59119798e-04 - -1.58487468e-03 5.83361627e-04 2.49636017e-04 8.40519736e-04 -3.73977631e-05 -1.16815394e-04 - -5.99307811e-04 5.52841564e-05 7.83768457e-04 -3.57913823e-04 -1.54742237e-04 7.55617850e-05 - 2.49881010e-05 1.84979583e-03 1.42359528e-03 -5.23637038e-05 -1.31673916e-04 1.15285129e-04 - -1.63038969e-03 -1.38106978e-03 1.91999779e-05 1.49836493e-04 1.02201741e-04 2.81393346e-05 - -9.14346859e-05 2.43584387e-04 -1.23768292e-05 2.25142493e-03 -1.19273268e-05 5.52841564e-05 - -3.74321784e-04 -1.27430231e-04 -1.94412827e-04 -4.35675557e-04 -1.52893539e-04 -1.80679633e-03 - 2.75288216e-03 6.59772937e-04 -7.50732089e-05 -2.87235387e-05 -2.27336966e-04 2.38618622e-03 - 3.29862640e-04 3.01206288e-04 -1.49186266e-04 1.95537538e-04 1.75138494e-03 -1.07442592e-03 - 9.93231582e-05 -1.66503467e-03 1.71163800e-04 1.96284222e-04 7.83768457e-04 -1.27430231e-04 - -5.87083775e-04 8.53907628e-04 -2.91190577e-04 -5.25512710e-04 -2.73797301e-04 -4.52014033e-04 - 2.21800235e-04 2.18338858e-04 -2.61609086e-04 -3.08072284e-04 -1.34178204e-03 -6.11669443e-04 - 2.01522835e-04 -3.56796125e-04 2.11979530e-04 -5.49096179e-04 5.19004114e-04 1.09838444e-03 - -3.30749597e-05 2.64605814e-04 -9.80480809e-05 -3.57913823e-04 -1.94412827e-04 8.53907628e-04 - 1.25554826e-03 -3.88609509e-04 4.69931865e-04 -9.57872771e-04 4.08658565e-04 8.24801939e-04 - -8.75144104e-04 4.81971450e-04 2.01487980e-04 -1.60693394e-03 -1.05034985e-03 8.82645639e-04 - -2.30235996e-04 -3.64526136e-04 -4.39065389e-04 1.87839762e-04 1.71324856e-04 5.24825766e-04 - 8.83936658e-04 -7.51985212e-05 -1.54742237e-04 -4.35675557e-04 -2.91190577e-04 -3.88609509e-04 - -2.37945852e-03 -5.13633522e-04 -1.20523306e-03 1.42977647e-03 3.56645863e-04 -5.58577307e-04 - -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 - 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 - 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 - 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 - -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 - 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 - 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 - -7.10187317e-03 + -5.87490510e-03 -1.80526230e-03 -3.77219064e-05 -4.72123762e-04 8.09934995e-04 -2.45127950e-03 + 1.07900432e-03 -2.85334838e-04 -6.75537385e-04 -1.08915079e-03 -4.16543313e-03 9.42704270e-04 + 3.74404323e-04 2.12601213e-03 -1.65903622e-03 -1.55271814e-04 -9.76667480e-04 9.24897915e-04 + 1.37644108e-03 -2.26007017e-04 2.04329283e-04 7.14888235e-04 2.05543760e-03 -1.80526230e-03 + -1.65849928e-03 2.79052331e-05 1.99276893e-04 -2.25342043e-04 1.09013986e-03 9.24294510e-04 + 5.84748305e-05 2.16416081e-04 2.90075834e-05 3.54612351e-04 4.36760259e-04 -1.91858673e-05 + 4.51362919e-04 -1.31063668e-03 3.54895880e-05 -1.47280450e-04 7.11797640e-04 3.29886469e-04 + 1.10900118e-04 4.12400970e-04 1.78322932e-04 1.88061135e-03 -3.77219064e-05 2.79052331e-05 + -1.14987133e-03 5.28327720e-04 3.75503264e-04 -4.56089302e-05 5.12037755e-05 -3.61262101e-05 + -2.72105963e-05 -1.11174775e-04 -1.47319139e-04 -6.06302450e-05 -4.15210127e-04 1.38263227e-04 + 9.79056295e-05 1.29961630e-04 -6.00001255e-05 -2.61818519e-05 -3.75366045e-05 1.09169429e-04 + -4.37572052e-04 -2.79288653e-04 1.60394923e-04 -4.72123762e-04 1.99276893e-04 5.28327720e-04 + 3.14110204e-04 1.05262847e-03 -6.39987630e-04 2.11564562e-04 -1.62285668e-04 -4.00194352e-04 + -6.23912910e-04 -1.32057833e-03 -3.53021189e-04 1.99133103e-04 1.92811738e-04 3.06949963e-04 + -6.13424805e-05 -6.47708025e-05 -6.58369580e-05 -1.43617693e-05 -1.30804543e-04 2.40985725e-04 + -4.67561538e-04 2.33471627e-04 8.09934995e-04 -2.25342043e-04 3.75503264e-04 1.05262847e-03 + -2.97737914e-04 1.15135271e-03 -2.95983190e-05 2.25393429e-04 6.88513100e-04 4.56600109e-04 + 1.85892053e-03 2.90425413e-04 -5.38395870e-05 -2.85069675e-04 -2.73877731e-04 -2.28342604e-05 + -5.28589670e-05 5.76425645e-05 -1.13668483e-04 -1.54036142e-04 1.00743990e-04 -6.50732725e-04 + -1.41231288e-04 -2.45127950e-03 1.09013986e-03 -4.56089302e-05 -6.39987630e-04 1.15135271e-03 + -5.91082015e-03 -1.82333812e-03 -2.18783430e-04 -5.25372950e-04 -8.16688490e-04 -4.23370602e-03 + 9.08272075e-04 7.29764735e-04 2.22951231e-03 1.53539200e-03 -3.32281618e-04 -9.68536270e-04 + -8.15194845e-04 1.19309311e-03 -6.70891020e-04 -8.03466970e-04 5.07129015e-04 -1.99795414e-03 + 1.07900432e-03 9.24294510e-04 5.12037755e-05 2.11564562e-04 -2.95983190e-05 -1.82333812e-03 + -1.66945824e-03 6.79322330e-05 1.90919266e-04 1.84266469e-04 3.05694540e-04 4.13475311e-04 + 2.70883038e-04 5.36048675e-04 1.29638182e-03 -1.07489338e-04 -1.41999284e-04 -6.90534890e-04 + 1.64931320e-04 -3.05834721e-04 -5.25174925e-04 -1.69952026e-05 -1.88686905e-03 -2.85334838e-04 + 5.84748305e-05 -3.61262101e-05 -1.62285668e-04 2.25393429e-04 -2.18783430e-04 6.79322330e-05 + -1.26205508e-03 2.74125343e-04 -1.86151675e-04 -5.41580430e-04 -1.25607731e-04 -4.21654090e-04 + 2.13094126e-04 -6.38424330e-05 1.35257921e-04 -3.89479377e-05 9.59998895e-06 1.50603144e-04 + 1.00761418e-04 4.41322819e-04 -4.81051802e-05 -2.05446706e-04 -6.75537385e-04 2.16416081e-04 + -2.72105963e-05 -4.00194352e-04 6.88513100e-04 -5.25372950e-04 1.90919266e-04 2.74125343e-04 + 2.33601239e-04 -1.19011877e-03 -1.39530512e-03 -3.75988229e-04 1.49685892e-04 2.54837123e-04 + -3.50863578e-04 -3.94308196e-05 -3.96086922e-05 7.49182465e-05 -7.45931330e-05 -1.78398062e-04 + -1.15117998e-04 -5.13736345e-04 -1.75260606e-04 -1.08915079e-03 2.90075834e-05 -1.11174775e-04 + -6.23912910e-04 4.56600109e-04 -8.16688490e-04 1.84266469e-04 -1.86151675e-04 -1.19011877e-03 + -1.57302515e-04 -1.78548050e-03 -2.83598015e-04 9.41068265e-05 2.65030862e-04 -2.15708596e-04 + 1.07947512e-05 7.95598990e-05 5.11008705e-05 9.77687690e-05 1.05989765e-04 -1.82263068e-04 + 7.10539285e-04 -1.56830414e-04 -4.16543313e-03 3.54612351e-04 -1.47319139e-04 -1.32057833e-03 + 1.85892053e-03 -4.23370602e-03 3.05694540e-04 -5.41580430e-04 -1.39530512e-03 -1.78548050e-03 + -6.34929835e-03 -2.63449641e-04 3.19136529e-04 1.25740662e-03 -3.24500788e-05 -2.01763058e-04 + -7.92437340e-04 1.40696673e-05 8.75692470e-04 -2.74548090e-04 -2.19532695e-04 5.36931065e-04 + 5.76042445e-06 9.42704270e-04 4.36760259e-04 -6.06302450e-05 -3.53021189e-04 2.90425413e-04 + 9.08272075e-04 4.13475311e-04 -1.25607731e-04 -3.75988229e-04 -2.83598015e-04 -2.63449641e-04 + -9.23441550e-04 -2.55094035e-04 -1.00876412e-03 3.47127068e-05 7.01018230e-05 2.91680814e-04 + -4.57173429e-05 -5.37212960e-04 2.59502057e-04 9.39198810e-05 1.75544540e-05 -3.04462081e-05 + 3.74404323e-04 -1.91858673e-05 -4.15210127e-04 1.99133103e-04 -5.38395870e-05 7.29764735e-04 + 2.70883038e-04 -4.21654090e-04 1.49685892e-04 9.41068265e-05 3.19136529e-04 -2.55094035e-04 + -9.10910890e-04 -2.87884399e-04 -3.42126716e-05 -2.93053039e-05 1.24818009e-04 1.21792194e-04 + 4.96615791e-05 5.49192220e-04 8.56624280e-05 -3.78675469e-04 1.44348757e-04 2.12601213e-03 + 4.51362919e-04 1.38263227e-04 1.92811738e-04 -2.85069675e-04 2.22951231e-03 5.36048675e-04 + 2.13094126e-04 2.54837123e-04 2.65030862e-04 1.25740662e-03 -1.00876412e-03 -2.87884399e-04 + -1.94163618e-03 -3.73571063e-05 1.26118962e-04 4.20259868e-04 -6.18841460e-06 -8.32517335e-04 + -1.65374799e-05 2.62412883e-04 -9.39108340e-04 6.15243975e-05 -1.65903622e-03 -1.31063668e-03 + 9.79056295e-05 3.06949963e-04 -2.73877731e-04 1.53539200e-03 1.29638182e-03 -6.38424330e-05 + -3.50863578e-04 -2.15708596e-04 -3.24500788e-05 3.47127068e-05 -3.42126716e-05 -3.73571063e-05 + -1.07153558e-03 1.18623821e-04 -1.86988816e-05 1.12571246e-03 8.55819000e-05 1.32302907e-04 + 4.41968329e-04 1.10278801e-04 1.79675557e-03 -1.55271814e-04 3.54895880e-05 1.29961630e-04 + -6.13424805e-05 -2.28342604e-05 -3.32281618e-04 -1.07489338e-04 1.35257921e-04 -3.94308196e-05 + 1.07947512e-05 -2.01763058e-04 7.01018230e-05 -2.93053039e-05 1.26118962e-04 1.18623821e-04 + -7.63047375e-05 -5.84076970e-05 -5.96366340e-06 9.81421110e-05 -4.90240405e-05 -3.75992606e-05 + 4.20258276e-07 -9.18097195e-05 -9.76667480e-04 -1.47280450e-04 -6.00001255e-05 -6.47708025e-05 + -5.28589670e-05 -9.68536270e-04 -1.41999284e-04 -3.89479377e-05 -3.96086922e-05 7.95598990e-05 + -7.92437340e-04 2.91680814e-04 1.24818009e-04 4.20259868e-04 -1.86988816e-05 -5.84076970e-05 + -2.99653905e-04 2.76420782e-05 3.91884229e-04 -1.78956911e-04 -7.73711185e-05 3.77808925e-05 + 1.24940505e-05 9.24897915e-04 7.11797640e-04 -2.61818519e-05 -6.58369580e-05 5.76425645e-05 + -8.15194845e-04 -6.90534890e-04 9.59998895e-06 7.49182465e-05 5.11008705e-05 1.40696673e-05 + -4.57173429e-05 1.21792194e-04 -6.18841460e-06 1.12571246e-03 -5.96366340e-06 2.76420782e-05 + -1.87160892e-04 -6.37151155e-05 -9.72064135e-05 -2.17837779e-04 -7.64467695e-05 -9.03398165e-04 + 1.37644108e-03 3.29886469e-04 -3.75366045e-05 -1.43617693e-05 -1.13668483e-04 1.19309311e-03 + 1.64931320e-04 1.50603144e-04 -7.45931330e-05 9.77687690e-05 8.75692470e-04 -5.37212960e-04 + 4.96615791e-05 -8.32517335e-04 8.55819000e-05 9.81421110e-05 3.91884229e-04 -6.37151155e-05 + -2.93541888e-04 4.26953814e-04 -1.45595289e-04 -2.62756355e-04 -1.36898650e-04 -2.26007017e-04 + 1.10900118e-04 1.09169429e-04 -1.30804543e-04 -1.54036142e-04 -6.70891020e-04 -3.05834721e-04 + 1.00761418e-04 -1.78398062e-04 1.05989765e-04 -2.74548090e-04 2.59502057e-04 5.49192220e-04 + -1.65374799e-05 1.32302907e-04 -4.90240405e-05 -1.78956911e-04 -9.72064135e-05 4.26953814e-04 + 6.27774130e-04 -1.94304755e-04 2.34965932e-04 -4.78936385e-04 2.04329283e-04 4.12400970e-04 + -4.37572052e-04 2.40985725e-04 1.00743990e-04 -8.03466970e-04 -5.25174925e-04 4.41322819e-04 + -1.15117998e-04 -1.82263068e-04 -2.19532695e-04 9.39198810e-05 8.56624280e-05 2.62412883e-04 + 4.41968329e-04 -3.75992606e-05 -7.73711185e-05 -2.17837779e-04 -1.45595289e-04 -1.94304755e-04 + -1.18972926e-03 -2.56816761e-04 -6.02616530e-04 7.14888235e-04 1.78322932e-04 -2.79288653e-04 + -4.67561538e-04 -6.50732725e-04 5.07129015e-04 -1.69952026e-05 -4.81051802e-05 -5.13736345e-04 + 7.10539285e-04 5.36931065e-04 1.75544540e-05 -3.78675469e-04 -9.39108340e-04 1.10278801e-04 + 4.20258276e-07 3.77808925e-05 -7.64467695e-05 -2.62756355e-04 2.34965932e-04 -2.56816761e-04 + 1.36779898e-03 -2.30337852e-04 2.05543760e-03 1.88061135e-03 1.60394923e-04 2.33471627e-04 + -1.41231288e-04 -1.99795414e-03 -1.88686905e-03 -2.05446706e-04 -1.75260606e-04 -1.56830414e-04 + 5.76042445e-06 -3.04462081e-05 1.44348757e-04 6.15243975e-05 1.79675557e-03 -9.18097195e-05 + 1.24940505e-05 -9.03398165e-04 -1.36898650e-04 -4.78936385e-04 -6.02616530e-04 -2.30337852e-04 + -3.55093659e-03 # CSR column indices 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 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref index ea8287df88..9db272f0ec 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 - 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 - 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 - -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 - 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 - 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 - 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 - 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 - -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 - -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 - 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 - -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 - 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 - -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 - 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 - 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 - -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 - 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 - 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 - 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 - -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 - 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 - -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 - 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 - -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 - 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 - 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 - 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 - 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 - 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 - -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 - -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 - 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 - 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 - 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 - -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 - 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 - 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 - -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 - 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 - 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 - 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 - -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 - 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 - 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 - 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 - 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 - 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 - 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 - -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 - 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 - 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 - 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 - 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 - 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 - 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 - 2.85905327e+00 + -4.21069578e-01 1.06780017e-01 -1.68008876e-02 -1.57318769e-01 2.28566315e-01 -2.86103604e-01 + 1.24293027e-01 -3.17226108e-02 -5.68148750e-02 -1.66591447e-01 -5.39892660e-01 -6.83885425e-03 + 3.46508582e-02 2.32852294e-01 -2.43557069e-01 -3.26095061e-03 -3.60071217e-03 -2.26133090e-02 + 5.54067410e-02 -1.88220145e-02 4.53722737e-04 8.96512970e-03 4.57624135e-02 1.06780017e-01 + 4.68778313e-01 -1.57429869e-03 -1.16972324e-02 1.37248927e-02 1.26137223e-01 8.14756505e-02 + 1.73745144e-02 6.25701795e-02 1.27789287e-02 1.03293040e-01 3.90947394e-02 3.04877089e-03 + 8.89176730e-02 -1.91886877e-01 8.34162055e-03 2.03123978e-02 3.03266226e-02 -6.19749750e-02 + 1.94601946e-02 6.18450460e-03 -2.45636242e-02 -3.10548520e-02 -1.68008876e-02 -1.57429869e-03 + 1.24798884e+00 -1.46860079e-02 1.65047105e-02 3.95905661e-03 1.39116576e-02 -1.78971361e-02 + 4.87441709e-03 6.62388020e-03 -2.12810349e-02 -5.95557205e-03 -1.07524955e-01 8.23911065e-03 + -1.24699941e-02 -7.09413270e-02 7.36255450e-03 -8.75328600e-03 -4.23833519e-02 -1.41500488e-01 + 1.96401800e-01 -9.59181830e-03 -3.84804116e-02 -1.57318769e-01 -1.16972324e-02 -1.46860079e-02 + 1.13208344e+00 1.51413450e-01 -5.28686550e-02 6.06210400e-02 -4.94499488e-03 -2.06172322e-02 + -4.60222067e-02 -1.91310450e-01 -4.39402406e-02 1.14076132e-02 -2.18824966e-02 -1.04598980e-01 + 7.52263040e-03 -1.74575338e-02 -6.28076540e-02 -9.80506975e-02 9.78534005e-03 -3.83479076e-02 + -2.35042484e-01 -1.12100493e-01 2.28566315e-01 1.37248927e-02 1.65047105e-02 1.51413450e-01 + 1.03288263e+00 1.70130145e-01 -1.57505611e-02 3.10895010e-02 4.93820108e-02 1.59182322e-01 + 2.69854851e-01 5.17169810e-02 -2.03584013e-02 -1.35333211e-01 3.10565882e-02 -9.16043405e-03 + -6.44309000e-02 -4.98555751e-04 1.12278640e-01 -2.67287077e-02 3.33701806e-02 -7.12051885e-02 + 2.60992006e-01 -2.86103604e-01 1.26137223e-01 3.95905661e-03 -5.28686550e-02 1.70130145e-01 + -4.26573105e-01 1.03584989e-01 -6.58400995e-02 -1.67852799e-01 -2.21282080e-01 -5.46846025e-01 + -9.51185235e-03 8.51977390e-02 2.41159478e-01 2.26963077e-01 2.35425469e-03 -1.15666853e-03 + 2.55994335e-02 5.12692915e-02 -2.82636551e-02 -2.10073713e-02 4.33474646e-03 -4.08032522e-02 + 1.24293027e-01 8.14756505e-02 1.39116576e-02 6.06210400e-02 -1.57505611e-02 1.03584989e-01 + 4.66323771e-01 -5.37873760e-03 -1.45970134e-02 -1.57480026e-02 9.81522370e-02 3.74748116e-02 + 4.42129286e-02 9.70909645e-02 1.87640869e-01 2.35853579e-03 2.15680414e-02 -3.06283746e-02 + -6.14177305e-02 2.72434169e-02 2.24562987e-02 -2.23238357e-02 3.22008895e-02 -3.17226108e-02 + 1.73745144e-02 -1.78971361e-02 -4.94499488e-03 3.10895010e-02 -6.58400995e-02 -5.37873760e-03 + 1.22741176e+00 -4.85206127e-02 -5.87947430e-02 -7.78715620e-02 -1.54012942e-02 -9.69127265e-02 + 3.74553023e-02 3.83653507e-02 -6.58806795e-02 2.06389995e-02 2.10584452e-02 -1.29263657e-01 + -1.20011349e-01 -1.50730863e-01 -2.36769289e-02 1.20399550e-01 -5.68148750e-02 6.25701795e-02 + 4.87441709e-03 -2.06172322e-02 4.93820108e-02 -1.67852799e-01 -1.45970134e-02 -4.85206127e-02 + 1.11704135e+00 -1.50206844e-01 -2.00460296e-01 -4.22394219e-02 3.42599071e-02 -1.74534623e-02 + 1.01180540e-01 2.04736419e-02 -1.69627892e-02 5.82901710e-02 -6.97810860e-02 3.80525867e-02 + 1.20104974e-01 -2.15499895e-01 1.22130606e-01 -1.66591447e-01 1.27789287e-02 6.62388020e-03 + -4.60222067e-02 1.59182322e-01 -2.21282080e-01 -1.57480026e-02 -5.87947430e-02 -1.50206844e-01 + 1.04860197e+00 -2.57053003e-01 -4.44954755e-02 4.62942716e-02 1.32140108e-01 1.01190468e-02 + 2.15068550e-02 5.99930505e-02 -1.39475079e-02 -6.72918470e-02 1.08608309e-01 8.14464850e-02 + 1.13238379e-01 2.20532871e-01 -5.39892660e-01 1.03293040e-01 -2.12810349e-02 -1.91310450e-01 + 2.69854851e-01 -5.46846025e-01 9.81522370e-02 -7.78715620e-02 -2.00460296e-01 -2.57053003e-01 + -8.52755095e-01 5.34633460e-02 3.24188900e-02 1.27810752e-01 -3.52756928e-03 -3.26631001e-03 + -1.31210243e-02 9.85616350e-04 8.32460925e-02 -3.06442314e-02 -1.91616689e-02 3.41501247e-02 + 7.52151345e-04 -6.83885425e-03 3.90947394e-02 -5.95557205e-03 -4.39402406e-02 5.17169810e-02 + -9.51185235e-03 3.74748116e-02 -1.54012942e-02 -4.22394219e-02 -4.44954755e-02 5.34633460e-02 + 3.81630098e-01 -1.04159086e-02 -4.14182512e-02 2.04090270e-03 2.48870206e-02 9.87277975e-02 + -4.31088309e-03 -4.42769587e-02 1.63192233e-02 9.83691565e-03 -1.75780750e-02 -1.51734376e-03 + 3.46508582e-02 3.04877089e-03 -1.07524955e-01 1.14076132e-02 -2.03584013e-02 8.51977390e-02 + 4.42129286e-02 -9.69127265e-02 3.42599071e-02 4.62942716e-02 3.24188900e-02 -1.04159086e-02 + -2.37396559e-01 -2.09380353e-02 -1.28987734e-02 6.66826840e-02 5.57469660e-03 3.35121142e-03 + 7.64476670e-03 7.45982035e-02 3.95213759e-03 -4.76229568e-03 1.21150615e-02 2.32852294e-01 + 8.89176730e-02 8.23911065e-03 -2.18824966e-02 -1.35333211e-01 2.41159478e-01 9.70909645e-02 + 3.74553023e-02 -1.74534623e-02 1.32140108e-01 1.27810752e-01 -4.14182512e-02 -2.09380353e-02 + -3.12632586e-01 5.87776990e-04 5.57599755e-03 8.70537350e-02 -8.09019615e-04 -9.05243645e-02 + 3.62566638e-02 1.22331256e-02 4.72467435e-02 -7.93822795e-04 -2.43557069e-01 -1.91886877e-01 + -1.24699941e-02 -1.04598980e-01 3.10565882e-02 2.26963077e-01 1.87640869e-01 3.83653507e-02 + 1.01180540e-01 1.01190468e-02 -3.52756928e-03 2.04090270e-03 -1.28987734e-02 5.87776990e-04 + -3.57579779e-01 3.34804305e-03 -8.21530080e-04 9.96141725e-02 7.78683220e-03 1.21030156e-02 + 4.54824099e-02 8.72741320e-03 1.83010752e-01 -3.26095061e-03 8.34162055e-03 -7.09413270e-02 + 7.52263040e-03 -9.16043405e-03 2.35425469e-03 2.35853579e-03 -6.58806795e-02 2.04736419e-02 + 2.15068550e-02 -3.26631001e-03 2.48870206e-02 6.66826840e-02 5.57599755e-03 3.34804305e-03 + 4.37767064e-01 -1.36049963e-02 -8.19693685e-03 3.18001192e-03 -1.13639113e-02 -2.20709323e-03 + 2.02146504e-03 -5.35903735e-03 -3.60071217e-03 2.03123978e-02 7.36255450e-03 -1.74575338e-02 + -6.44309000e-02 -1.15666853e-03 2.15680414e-02 2.06389995e-02 -1.69627892e-02 5.99930505e-02 + -1.31210243e-02 9.87277975e-02 5.57469660e-03 8.70537350e-02 -8.21530080e-04 -1.36049963e-02 + 3.88183999e-01 1.53930684e-03 2.84457101e-02 -1.09120388e-02 -5.34459875e-03 6.71049235e-04 + 8.10344305e-04 -2.26133090e-02 3.03266226e-02 -8.75328600e-03 -6.28076540e-02 -4.98555751e-04 + 2.55994335e-02 -3.06283746e-02 2.10584452e-02 5.82901710e-02 -1.39475079e-02 9.85616350e-04 + -4.31088309e-03 3.35121142e-03 -8.09019615e-04 9.96141725e-02 -8.19693685e-03 1.53930684e-03 + 3.58185802e-01 -3.93156337e-03 -5.36443405e-03 -1.49930092e-02 -3.80841224e-03 -6.14422055e-02 + 5.54067410e-02 -6.19749750e-02 -4.23833519e-02 -9.80506975e-02 1.12278640e-01 5.12692915e-02 + -6.14177305e-02 -1.29263657e-01 -6.97810860e-02 -6.72918470e-02 8.32460925e-02 -4.42769587e-02 + 7.64476670e-03 -9.05243645e-02 7.78683220e-03 3.18001192e-03 2.84457101e-02 -3.93156337e-03 + 1.59945414e+00 8.49903605e-03 3.63782012e-03 -3.22145019e-02 -7.14416285e-03 -1.88220145e-02 + 1.94601946e-02 -1.41500488e-01 9.78534005e-03 -2.67287077e-02 -2.82636551e-02 2.72434169e-02 + -1.20011349e-01 3.80525867e-02 1.08608309e-01 -3.06442314e-02 1.63192233e-02 7.45982035e-02 + 3.62566638e-02 1.21030156e-02 -1.13639113e-02 -1.09120388e-02 -5.36443405e-03 8.49903605e-03 + 1.62959630e+00 -6.97166105e-03 -6.07158910e-03 -2.25144900e-02 4.53722737e-04 6.18450460e-03 + 1.96401800e-01 -3.83479076e-02 3.33701806e-02 -2.10073713e-02 2.24562987e-02 -1.50730863e-01 + 1.20104974e-01 8.14464850e-02 -1.91616689e-02 9.83691565e-03 3.95213759e-03 1.22331256e-02 + 4.54824099e-02 -2.20709323e-03 -5.34459875e-03 -1.49930092e-02 3.63782012e-03 -6.97166105e-03 + 1.59829581e+00 8.99282745e-03 -4.57066959e-02 8.96512970e-03 -2.45636242e-02 -9.59181830e-03 + -2.35042484e-01 -7.12051885e-02 4.33474646e-03 -2.23238357e-02 -2.36769289e-02 -2.15499895e-01 + 1.13238379e-01 3.41501247e-02 -1.75780750e-02 -4.76229568e-03 4.72467435e-02 8.72741320e-03 + 2.02146504e-03 6.71049235e-04 -3.80841224e-03 -3.22145019e-02 -6.07158910e-03 8.99282745e-03 + 1.56266561e+00 -7.54769480e-03 4.57624135e-02 -3.10548520e-02 -3.84804116e-02 -1.12100493e-01 + 2.60992006e-01 -4.08032522e-02 3.22008895e-02 1.20399550e-01 1.22130606e-01 2.20532871e-01 + 7.52151345e-04 -1.51734376e-03 1.21150615e-02 -7.93822795e-04 1.83010752e-01 -5.35903735e-03 + 8.10344305e-04 -6.14422055e-02 -7.14416285e-03 -2.25144900e-02 -4.57066959e-02 -7.54769480e-03 + 1.42952663e+00 # CSR column indices 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 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref index 2923ba0926..933dedaf37 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17498102e-02 -3.61052459e-03 -7.54438128e-05 -9.44247524e-04 1.61986999e-03 -4.90255900e-03 - 2.15800865e-03 -5.70669676e-04 -1.35107477e-03 -2.17830159e-03 -8.33086626e-03 1.88540854e-03 - 7.48808646e-04 4.25202426e-03 -3.31807243e-03 -3.10543628e-04 -1.95333496e-03 1.84979583e-03 - 2.75288216e-03 -4.52014033e-04 4.08658565e-04 1.42977647e-03 4.11087520e-03 -3.61052459e-03 - -3.31699856e-03 5.58104661e-05 3.98553786e-04 -4.50684086e-04 2.18027972e-03 1.84858902e-03 - 1.16949661e-04 4.32832162e-04 5.80151667e-05 7.09224703e-04 8.73520518e-04 -3.83717346e-05 - 9.02725839e-04 -2.62127336e-03 7.09791760e-05 -2.94560899e-04 1.42359528e-03 6.59772937e-04 - 2.21800235e-04 8.24801939e-04 3.56645863e-04 3.76122269e-03 -7.54438128e-05 5.58104661e-05 - -2.29974267e-03 1.05665544e-03 7.51006528e-04 -9.12178604e-05 1.02407551e-04 -7.22524202e-05 - -5.44211925e-05 -2.22349551e-04 -2.94638278e-04 -1.21260490e-04 -8.30420255e-04 2.76526455e-04 - 1.95811259e-04 2.59923259e-04 -1.20000251e-04 -5.23637038e-05 -7.50732089e-05 2.18338858e-04 - -8.75144104e-04 -5.58577307e-04 3.20789846e-04 -9.44247524e-04 3.98553786e-04 1.05665544e-03 - 6.28220408e-04 2.10525694e-03 -1.27997526e-03 4.23129124e-04 -3.24571335e-04 -8.00388705e-04 - -1.24782582e-03 -2.64115666e-03 -7.06042378e-04 3.98266206e-04 3.85623476e-04 6.13899926e-04 - -1.22684961e-04 -1.29541605e-04 -1.31673916e-04 -2.87235387e-05 -2.61609086e-04 4.81971450e-04 - -9.35123077e-04 4.66943253e-04 1.61986999e-03 -4.50684086e-04 7.51006528e-04 2.10525694e-03 - -5.95475829e-04 2.30270542e-03 -5.91966381e-05 4.50786859e-04 1.37702620e-03 9.13200218e-04 - 3.71784106e-03 5.80850827e-04 -1.07679174e-04 -5.70139350e-04 -5.47755461e-04 -4.56685209e-05 - -1.05717934e-04 1.15285129e-04 -2.27336966e-04 -3.08072284e-04 2.01487980e-04 -1.30146545e-03 - -2.82462575e-04 -4.90255900e-03 2.18027972e-03 -9.12178604e-05 -1.27997526e-03 2.30270542e-03 - -1.18216403e-02 -3.64667624e-03 -4.37566860e-04 -1.05074590e-03 -1.63337698e-03 -8.46741204e-03 - 1.81654415e-03 1.45952947e-03 4.45902462e-03 3.07078400e-03 -6.64563237e-04 -1.93707254e-03 - -1.63038969e-03 2.38618622e-03 -1.34178204e-03 -1.60693394e-03 1.01425803e-03 -3.99590827e-03 - 2.15800865e-03 1.84858902e-03 1.02407551e-04 4.23129124e-04 -5.91966381e-05 -3.64667624e-03 - -3.33891648e-03 1.35864466e-04 3.81838533e-04 3.68532938e-04 6.11389080e-04 8.26950622e-04 - 5.41766077e-04 1.07209735e-03 2.59276364e-03 -2.14978676e-04 -2.83998569e-04 -1.38106978e-03 - 3.29862640e-04 -6.11669443e-04 -1.05034985e-03 -3.39904052e-05 -3.77373809e-03 -5.70669676e-04 - 1.16949661e-04 -7.22524202e-05 -3.24571335e-04 4.50786859e-04 -4.37566860e-04 1.35864466e-04 - -2.52411016e-03 5.48250687e-04 -3.72303350e-04 -1.08316086e-03 -2.51215463e-04 -8.43308180e-04 - 4.26188251e-04 -1.27684866e-04 2.70515843e-04 -7.78958753e-05 1.91999779e-05 3.01206288e-04 - 2.01522835e-04 8.82645639e-04 -9.62103604e-05 -4.10893413e-04 -1.35107477e-03 4.32832162e-04 - -5.44211925e-05 -8.00388705e-04 1.37702620e-03 -1.05074590e-03 3.81838533e-04 5.48250687e-04 - 4.67202479e-04 -2.38023755e-03 -2.79061024e-03 -7.51976457e-04 2.99371784e-04 5.09674247e-04 - -7.01727157e-04 -7.88616392e-05 -7.92173844e-05 1.49836493e-04 -1.49186266e-04 -3.56796125e-04 - -2.30235996e-04 -1.02747269e-03 -3.50521213e-04 -2.17830159e-03 5.80151667e-05 -2.22349551e-04 - -1.24782582e-03 9.13200218e-04 -1.63337698e-03 3.68532938e-04 -3.72303350e-04 -2.38023755e-03 - -3.14605030e-04 -3.57096100e-03 -5.67196030e-04 1.88213653e-04 5.30061723e-04 -4.31417192e-04 - 2.15895024e-05 1.59119798e-04 1.02201741e-04 1.95537538e-04 2.11979530e-04 -3.64526136e-04 - 1.42107857e-03 -3.13660829e-04 -8.33086626e-03 7.09224703e-04 -2.94638278e-04 -2.64115666e-03 - 3.71784106e-03 -8.46741204e-03 6.11389080e-04 -1.08316086e-03 -2.79061024e-03 -3.57096100e-03 - -1.26985967e-02 -5.26899281e-04 6.38273058e-04 2.51481324e-03 -6.49001576e-05 -4.03526117e-04 - -1.58487468e-03 2.81393346e-05 1.75138494e-03 -5.49096179e-04 -4.39065389e-04 1.07386213e-03 - 1.15208489e-05 1.88540854e-03 8.73520518e-04 -1.21260490e-04 -7.06042378e-04 5.80850827e-04 - 1.81654415e-03 8.26950622e-04 -2.51215463e-04 -7.51976457e-04 -5.67196030e-04 -5.26899281e-04 - -1.84688310e-03 -5.10188070e-04 -2.01752824e-03 6.94254136e-05 1.40203646e-04 5.83361627e-04 - -9.14346859e-05 -1.07442592e-03 5.19004114e-04 1.87839762e-04 3.51089081e-05 -6.08924162e-05 - 7.48808646e-04 -3.83717346e-05 -8.30420255e-04 3.98266206e-04 -1.07679174e-04 1.45952947e-03 - 5.41766077e-04 -8.43308180e-04 2.99371784e-04 1.88213653e-04 6.38273058e-04 -5.10188070e-04 - -1.82182178e-03 -5.75768799e-04 -6.84253432e-05 -5.86106078e-05 2.49636017e-04 2.43584387e-04 - 9.93231582e-05 1.09838444e-03 1.71324856e-04 -7.57350938e-04 2.88697514e-04 4.25202426e-03 - 9.02725839e-04 2.76526455e-04 3.85623476e-04 -5.70139350e-04 4.45902462e-03 1.07209735e-03 - 4.26188251e-04 5.09674247e-04 5.30061723e-04 2.51481324e-03 -2.01752824e-03 -5.75768799e-04 - -3.88327237e-03 -7.47142126e-05 2.52237925e-04 8.40519736e-04 -1.23768292e-05 -1.66503467e-03 - -3.30749597e-05 5.24825766e-04 -1.87821668e-03 1.23048795e-04 -3.31807243e-03 -2.62127336e-03 - 1.95811259e-04 6.13899926e-04 -5.47755461e-04 3.07078400e-03 2.59276364e-03 -1.27684866e-04 - -7.01727157e-04 -4.31417192e-04 -6.49001576e-05 6.94254136e-05 -6.84253432e-05 -7.47142126e-05 - -2.14307116e-03 2.37247642e-04 -3.73977631e-05 2.25142493e-03 1.71163800e-04 2.64605814e-04 - 8.83936658e-04 2.20557603e-04 3.59351113e-03 -3.10543628e-04 7.09791760e-05 2.59923259e-04 - -1.22684961e-04 -4.56685209e-05 -6.64563237e-04 -2.14978676e-04 2.70515843e-04 -7.88616392e-05 - 2.15895024e-05 -4.03526117e-04 1.40203646e-04 -5.86106078e-05 2.52237925e-04 2.37247642e-04 - -1.52609475e-04 -1.16815394e-04 -1.19273268e-05 1.96284222e-04 -9.80480809e-05 -7.51985212e-05 - 8.40516553e-07 -1.83619439e-04 -1.95333496e-03 -2.94560899e-04 -1.20000251e-04 -1.29541605e-04 - -1.05717934e-04 -1.93707254e-03 -2.83998569e-04 -7.78958753e-05 -7.92173844e-05 1.59119798e-04 - -1.58487468e-03 5.83361627e-04 2.49636017e-04 8.40519736e-04 -3.73977631e-05 -1.16815394e-04 - -5.99307811e-04 5.52841564e-05 7.83768457e-04 -3.57913823e-04 -1.54742237e-04 7.55617850e-05 - 2.49881010e-05 1.84979583e-03 1.42359528e-03 -5.23637038e-05 -1.31673916e-04 1.15285129e-04 - -1.63038969e-03 -1.38106978e-03 1.91999779e-05 1.49836493e-04 1.02201741e-04 2.81393346e-05 - -9.14346859e-05 2.43584387e-04 -1.23768292e-05 2.25142493e-03 -1.19273268e-05 5.52841564e-05 - -3.74321784e-04 -1.27430231e-04 -1.94412827e-04 -4.35675557e-04 -1.52893539e-04 -1.80679633e-03 - 2.75288216e-03 6.59772937e-04 -7.50732089e-05 -2.87235387e-05 -2.27336966e-04 2.38618622e-03 - 3.29862640e-04 3.01206288e-04 -1.49186266e-04 1.95537538e-04 1.75138494e-03 -1.07442592e-03 - 9.93231582e-05 -1.66503467e-03 1.71163800e-04 1.96284222e-04 7.83768457e-04 -1.27430231e-04 - -5.87083775e-04 8.53907628e-04 -2.91190577e-04 -5.25512710e-04 -2.73797301e-04 -4.52014033e-04 - 2.21800235e-04 2.18338858e-04 -2.61609086e-04 -3.08072284e-04 -1.34178204e-03 -6.11669443e-04 - 2.01522835e-04 -3.56796125e-04 2.11979530e-04 -5.49096179e-04 5.19004114e-04 1.09838444e-03 - -3.30749597e-05 2.64605814e-04 -9.80480809e-05 -3.57913823e-04 -1.94412827e-04 8.53907628e-04 - 1.25554826e-03 -3.88609509e-04 4.69931865e-04 -9.57872771e-04 4.08658565e-04 8.24801939e-04 - -8.75144104e-04 4.81971450e-04 2.01487980e-04 -1.60693394e-03 -1.05034985e-03 8.82645639e-04 - -2.30235996e-04 -3.64526136e-04 -4.39065389e-04 1.87839762e-04 1.71324856e-04 5.24825766e-04 - 8.83936658e-04 -7.51985212e-05 -1.54742237e-04 -4.35675557e-04 -2.91190577e-04 -3.88609509e-04 - -2.37945852e-03 -5.13633522e-04 -1.20523306e-03 1.42977647e-03 3.56645863e-04 -5.58577307e-04 - -9.35123077e-04 -1.30146545e-03 1.01425803e-03 -3.39904052e-05 -9.62103604e-05 -1.02747269e-03 - 1.42107857e-03 1.07386213e-03 3.51089081e-05 -7.57350938e-04 -1.87821668e-03 2.20557603e-04 - 8.40516553e-07 7.55617850e-05 -1.52893539e-04 -5.25512710e-04 4.69931865e-04 -5.13633522e-04 - 2.73559796e-03 -4.60675703e-04 4.11087520e-03 3.76122269e-03 3.20789846e-04 4.66943253e-04 - -2.82462575e-04 -3.99590827e-03 -3.77373809e-03 -4.10893413e-04 -3.50521213e-04 -3.13660829e-04 - 1.15208489e-05 -6.08924162e-05 2.88697514e-04 1.23048795e-04 3.59351113e-03 -1.83619439e-04 - 2.49881010e-05 -1.80679633e-03 -2.73797301e-04 -9.57872771e-04 -1.20523306e-03 -4.60675703e-04 - -7.10187317e-03 + -5.87490510e-03 -1.80526230e-03 -3.77219064e-05 -4.72123762e-04 8.09934995e-04 -2.45127950e-03 + 1.07900432e-03 -2.85334838e-04 -6.75537385e-04 -1.08915079e-03 -4.16543313e-03 9.42704270e-04 + 3.74404323e-04 2.12601213e-03 -1.65903622e-03 -1.55271814e-04 -9.76667480e-04 9.24897915e-04 + 1.37644108e-03 -2.26007017e-04 2.04329283e-04 7.14888235e-04 2.05543760e-03 -1.80526230e-03 + -1.65849928e-03 2.79052331e-05 1.99276893e-04 -2.25342043e-04 1.09013986e-03 9.24294510e-04 + 5.84748305e-05 2.16416081e-04 2.90075834e-05 3.54612351e-04 4.36760259e-04 -1.91858673e-05 + 4.51362919e-04 -1.31063668e-03 3.54895880e-05 -1.47280450e-04 7.11797640e-04 3.29886469e-04 + 1.10900118e-04 4.12400970e-04 1.78322932e-04 1.88061135e-03 -3.77219064e-05 2.79052331e-05 + -1.14987133e-03 5.28327720e-04 3.75503264e-04 -4.56089302e-05 5.12037755e-05 -3.61262101e-05 + -2.72105963e-05 -1.11174775e-04 -1.47319139e-04 -6.06302450e-05 -4.15210127e-04 1.38263227e-04 + 9.79056295e-05 1.29961630e-04 -6.00001255e-05 -2.61818519e-05 -3.75366045e-05 1.09169429e-04 + -4.37572052e-04 -2.79288653e-04 1.60394923e-04 -4.72123762e-04 1.99276893e-04 5.28327720e-04 + 3.14110204e-04 1.05262847e-03 -6.39987630e-04 2.11564562e-04 -1.62285668e-04 -4.00194352e-04 + -6.23912910e-04 -1.32057833e-03 -3.53021189e-04 1.99133103e-04 1.92811738e-04 3.06949963e-04 + -6.13424805e-05 -6.47708025e-05 -6.58369580e-05 -1.43617693e-05 -1.30804543e-04 2.40985725e-04 + -4.67561538e-04 2.33471627e-04 8.09934995e-04 -2.25342043e-04 3.75503264e-04 1.05262847e-03 + -2.97737914e-04 1.15135271e-03 -2.95983190e-05 2.25393429e-04 6.88513100e-04 4.56600109e-04 + 1.85892053e-03 2.90425413e-04 -5.38395870e-05 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6.79322330e-05 + -1.26205508e-03 2.74125343e-04 -1.86151675e-04 -5.41580430e-04 -1.25607731e-04 -4.21654090e-04 + 2.13094126e-04 -6.38424330e-05 1.35257921e-04 -3.89479377e-05 9.59998895e-06 1.50603144e-04 + 1.00761418e-04 4.41322819e-04 -4.81051802e-05 -2.05446706e-04 -6.75537385e-04 2.16416081e-04 + -2.72105963e-05 -4.00194352e-04 6.88513100e-04 -5.25372950e-04 1.90919266e-04 2.74125343e-04 + 2.33601239e-04 -1.19011877e-03 -1.39530512e-03 -3.75988229e-04 1.49685892e-04 2.54837123e-04 + -3.50863578e-04 -3.94308196e-05 -3.96086922e-05 7.49182465e-05 -7.45931330e-05 -1.78398062e-04 + -1.15117998e-04 -5.13736345e-04 -1.75260606e-04 -1.08915079e-03 2.90075834e-05 -1.11174775e-04 + -6.23912910e-04 4.56600109e-04 -8.16688490e-04 1.84266469e-04 -1.86151675e-04 -1.19011877e-03 + -1.57302515e-04 -1.78548050e-03 -2.83598015e-04 9.41068265e-05 2.65030862e-04 -2.15708596e-04 + 1.07947512e-05 7.95598990e-05 5.11008705e-05 9.77687690e-05 1.05989765e-04 -1.82263068e-04 + 7.10539285e-04 -1.56830414e-04 -4.16543313e-03 3.54612351e-04 -1.47319139e-04 -1.32057833e-03 + 1.85892053e-03 -4.23370602e-03 3.05694540e-04 -5.41580430e-04 -1.39530512e-03 -1.78548050e-03 + -6.34929835e-03 -2.63449641e-04 3.19136529e-04 1.25740662e-03 -3.24500788e-05 -2.01763058e-04 + -7.92437340e-04 1.40696673e-05 8.75692470e-04 -2.74548090e-04 -2.19532695e-04 5.36931065e-04 + 5.76042445e-06 9.42704270e-04 4.36760259e-04 -6.06302450e-05 -3.53021189e-04 2.90425413e-04 + 9.08272075e-04 4.13475311e-04 -1.25607731e-04 -3.75988229e-04 -2.83598015e-04 -2.63449641e-04 + -9.23441550e-04 -2.55094035e-04 -1.00876412e-03 3.47127068e-05 7.01018230e-05 2.91680814e-04 + -4.57173429e-05 -5.37212960e-04 2.59502057e-04 9.39198810e-05 1.75544540e-05 -3.04462081e-05 + 3.74404323e-04 -1.91858673e-05 -4.15210127e-04 1.99133103e-04 -5.38395870e-05 7.29764735e-04 + 2.70883038e-04 -4.21654090e-04 1.49685892e-04 9.41068265e-05 3.19136529e-04 -2.55094035e-04 + -9.10910890e-04 -2.87884399e-04 -3.42126716e-05 -2.93053039e-05 1.24818009e-04 1.21792194e-04 + 4.96615791e-05 5.49192220e-04 8.56624280e-05 -3.78675469e-04 1.44348757e-04 2.12601213e-03 + 4.51362919e-04 1.38263227e-04 1.92811738e-04 -2.85069675e-04 2.22951231e-03 5.36048675e-04 + 2.13094126e-04 2.54837123e-04 2.65030862e-04 1.25740662e-03 -1.00876412e-03 -2.87884399e-04 + -1.94163618e-03 -3.73571063e-05 1.26118962e-04 4.20259868e-04 -6.18841460e-06 -8.32517335e-04 + -1.65374799e-05 2.62412883e-04 -9.39108340e-04 6.15243975e-05 -1.65903622e-03 -1.31063668e-03 + 9.79056295e-05 3.06949963e-04 -2.73877731e-04 1.53539200e-03 1.29638182e-03 -6.38424330e-05 + -3.50863578e-04 -2.15708596e-04 -3.24500788e-05 3.47127068e-05 -3.42126716e-05 -3.73571063e-05 + -1.07153558e-03 1.18623821e-04 -1.86988816e-05 1.12571246e-03 8.55819000e-05 1.32302907e-04 + 4.41968329e-04 1.10278801e-04 1.79675557e-03 -1.55271814e-04 3.54895880e-05 1.29961630e-04 + -6.13424805e-05 -2.28342604e-05 -3.32281618e-04 -1.07489338e-04 1.35257921e-04 -3.94308196e-05 + 1.07947512e-05 -2.01763058e-04 7.01018230e-05 -2.93053039e-05 1.26118962e-04 1.18623821e-04 + -7.63047375e-05 -5.84076970e-05 -5.96366340e-06 9.81421110e-05 -4.90240405e-05 -3.75992606e-05 + 4.20258276e-07 -9.18097195e-05 -9.76667480e-04 -1.47280450e-04 -6.00001255e-05 -6.47708025e-05 + -5.28589670e-05 -9.68536270e-04 -1.41999284e-04 -3.89479377e-05 -3.96086922e-05 7.95598990e-05 + -7.92437340e-04 2.91680814e-04 1.24818009e-04 4.20259868e-04 -1.86988816e-05 -5.84076970e-05 + -2.99653905e-04 2.76420782e-05 3.91884229e-04 -1.78956911e-04 -7.73711185e-05 3.77808925e-05 + 1.24940505e-05 9.24897915e-04 7.11797640e-04 -2.61818519e-05 -6.58369580e-05 5.76425645e-05 + -8.15194845e-04 -6.90534890e-04 9.59998895e-06 7.49182465e-05 5.11008705e-05 1.40696673e-05 + -4.57173429e-05 1.21792194e-04 -6.18841460e-06 1.12571246e-03 -5.96366340e-06 2.76420782e-05 + -1.87160892e-04 -6.37151155e-05 -9.72064135e-05 -2.17837779e-04 -7.64467695e-05 -9.03398165e-04 + 1.37644108e-03 3.29886469e-04 -3.75366045e-05 -1.43617693e-05 -1.13668483e-04 1.19309311e-03 + 1.64931320e-04 1.50603144e-04 -7.45931330e-05 9.77687690e-05 8.75692470e-04 -5.37212960e-04 + 4.96615791e-05 -8.32517335e-04 8.55819000e-05 9.81421110e-05 3.91884229e-04 -6.37151155e-05 + -2.93541888e-04 4.26953814e-04 -1.45595289e-04 -2.62756355e-04 -1.36898650e-04 -2.26007017e-04 + 1.10900118e-04 1.09169429e-04 -1.30804543e-04 -1.54036142e-04 -6.70891020e-04 -3.05834721e-04 + 1.00761418e-04 -1.78398062e-04 1.05989765e-04 -2.74548090e-04 2.59502057e-04 5.49192220e-04 + -1.65374799e-05 1.32302907e-04 -4.90240405e-05 -1.78956911e-04 -9.72064135e-05 4.26953814e-04 + 6.27774130e-04 -1.94304755e-04 2.34965932e-04 -4.78936385e-04 2.04329283e-04 4.12400970e-04 + -4.37572052e-04 2.40985725e-04 1.00743990e-04 -8.03466970e-04 -5.25174925e-04 4.41322819e-04 + -1.15117998e-04 -1.82263068e-04 -2.19532695e-04 9.39198810e-05 8.56624280e-05 2.62412883e-04 + 4.41968329e-04 -3.75992606e-05 -7.73711185e-05 -2.17837779e-04 -1.45595289e-04 -1.94304755e-04 + -1.18972926e-03 -2.56816761e-04 -6.02616530e-04 7.14888235e-04 1.78322932e-04 -2.79288653e-04 + -4.67561538e-04 -6.50732725e-04 5.07129015e-04 -1.69952026e-05 -4.81051802e-05 -5.13736345e-04 + 7.10539285e-04 5.36931065e-04 1.75544540e-05 -3.78675469e-04 -9.39108340e-04 1.10278801e-04 + 4.20258276e-07 3.77808925e-05 -7.64467695e-05 -2.62756355e-04 2.34965932e-04 -2.56816761e-04 + 1.36779898e-03 -2.30337852e-04 2.05543760e-03 1.88061135e-03 1.60394923e-04 2.33471627e-04 + -1.41231288e-04 -1.99795414e-03 -1.88686905e-03 -2.05446706e-04 -1.75260606e-04 -1.56830414e-04 + 5.76042445e-06 -3.04462081e-05 1.44348757e-04 6.15243975e-05 1.79675557e-03 -9.18097195e-05 + 1.24940505e-05 -9.03398165e-04 -1.36898650e-04 -4.78936385e-04 -6.02616530e-04 -2.30337852e-04 + -3.55093659e-03 # CSR column indices 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 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref index ea8287df88..9db272f0ec 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 - 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 - 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 - -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 - 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 - 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 - 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 - 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 - -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 - -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 - 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 - -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 - 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 - -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 - 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 - 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 - -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 - 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 - 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 - 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 - -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 - 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 - -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 - 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 - -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 - 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 - 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 - 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 - 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 - 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 - -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 - -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 - 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 - 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 - 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 - -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 - 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 - 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 - -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 - 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 - 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 - 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 - -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 - 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 - 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 - 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 - 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 - 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 - 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 - -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 - 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 - 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 - 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 - 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 - 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 - 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 - 2.85905327e+00 + -4.21069578e-01 1.06780017e-01 -1.68008876e-02 -1.57318769e-01 2.28566315e-01 -2.86103604e-01 + 1.24293027e-01 -3.17226108e-02 -5.68148750e-02 -1.66591447e-01 -5.39892660e-01 -6.83885425e-03 + 3.46508582e-02 2.32852294e-01 -2.43557069e-01 -3.26095061e-03 -3.60071217e-03 -2.26133090e-02 + 5.54067410e-02 -1.88220145e-02 4.53722737e-04 8.96512970e-03 4.57624135e-02 1.06780017e-01 + 4.68778313e-01 -1.57429869e-03 -1.16972324e-02 1.37248927e-02 1.26137223e-01 8.14756505e-02 + 1.73745144e-02 6.25701795e-02 1.27789287e-02 1.03293040e-01 3.90947394e-02 3.04877089e-03 + 8.89176730e-02 -1.91886877e-01 8.34162055e-03 2.03123978e-02 3.03266226e-02 -6.19749750e-02 + 1.94601946e-02 6.18450460e-03 -2.45636242e-02 -3.10548520e-02 -1.68008876e-02 -1.57429869e-03 + 1.24798884e+00 -1.46860079e-02 1.65047105e-02 3.95905661e-03 1.39116576e-02 -1.78971361e-02 + 4.87441709e-03 6.62388020e-03 -2.12810349e-02 -5.95557205e-03 -1.07524955e-01 8.23911065e-03 + -1.24699941e-02 -7.09413270e-02 7.36255450e-03 -8.75328600e-03 -4.23833519e-02 -1.41500488e-01 + 1.96401800e-01 -9.59181830e-03 -3.84804116e-02 -1.57318769e-01 -1.16972324e-02 -1.46860079e-02 + 1.13208344e+00 1.51413450e-01 -5.28686550e-02 6.06210400e-02 -4.94499488e-03 -2.06172322e-02 + -4.60222067e-02 -1.91310450e-01 -4.39402406e-02 1.14076132e-02 -2.18824966e-02 -1.04598980e-01 + 7.52263040e-03 -1.74575338e-02 -6.28076540e-02 -9.80506975e-02 9.78534005e-03 -3.83479076e-02 + -2.35042484e-01 -1.12100493e-01 2.28566315e-01 1.37248927e-02 1.65047105e-02 1.51413450e-01 + 1.03288263e+00 1.70130145e-01 -1.57505611e-02 3.10895010e-02 4.93820108e-02 1.59182322e-01 + 2.69854851e-01 5.17169810e-02 -2.03584013e-02 -1.35333211e-01 3.10565882e-02 -9.16043405e-03 + -6.44309000e-02 -4.98555751e-04 1.12278640e-01 -2.67287077e-02 3.33701806e-02 -7.12051885e-02 + 2.60992006e-01 -2.86103604e-01 1.26137223e-01 3.95905661e-03 -5.28686550e-02 1.70130145e-01 + -4.26573105e-01 1.03584989e-01 -6.58400995e-02 -1.67852799e-01 -2.21282080e-01 -5.46846025e-01 + -9.51185235e-03 8.51977390e-02 2.41159478e-01 2.26963077e-01 2.35425469e-03 -1.15666853e-03 + 2.55994335e-02 5.12692915e-02 -2.82636551e-02 -2.10073713e-02 4.33474646e-03 -4.08032522e-02 + 1.24293027e-01 8.14756505e-02 1.39116576e-02 6.06210400e-02 -1.57505611e-02 1.03584989e-01 + 4.66323771e-01 -5.37873760e-03 -1.45970134e-02 -1.57480026e-02 9.81522370e-02 3.74748116e-02 + 4.42129286e-02 9.70909645e-02 1.87640869e-01 2.35853579e-03 2.15680414e-02 -3.06283746e-02 + -6.14177305e-02 2.72434169e-02 2.24562987e-02 -2.23238357e-02 3.22008895e-02 -3.17226108e-02 + 1.73745144e-02 -1.78971361e-02 -4.94499488e-03 3.10895010e-02 -6.58400995e-02 -5.37873760e-03 + 1.22741176e+00 -4.85206127e-02 -5.87947430e-02 -7.78715620e-02 -1.54012942e-02 -9.69127265e-02 + 3.74553023e-02 3.83653507e-02 -6.58806795e-02 2.06389995e-02 2.10584452e-02 -1.29263657e-01 + -1.20011349e-01 -1.50730863e-01 -2.36769289e-02 1.20399550e-01 -5.68148750e-02 6.25701795e-02 + 4.87441709e-03 -2.06172322e-02 4.93820108e-02 -1.67852799e-01 -1.45970134e-02 -4.85206127e-02 + 1.11704135e+00 -1.50206844e-01 -2.00460296e-01 -4.22394219e-02 3.42599071e-02 -1.74534623e-02 + 1.01180540e-01 2.04736419e-02 -1.69627892e-02 5.82901710e-02 -6.97810860e-02 3.80525867e-02 + 1.20104974e-01 -2.15499895e-01 1.22130606e-01 -1.66591447e-01 1.27789287e-02 6.62388020e-03 + -4.60222067e-02 1.59182322e-01 -2.21282080e-01 -1.57480026e-02 -5.87947430e-02 -1.50206844e-01 + 1.04860197e+00 -2.57053003e-01 -4.44954755e-02 4.62942716e-02 1.32140108e-01 1.01190468e-02 + 2.15068550e-02 5.99930505e-02 -1.39475079e-02 -6.72918470e-02 1.08608309e-01 8.14464850e-02 + 1.13238379e-01 2.20532871e-01 -5.39892660e-01 1.03293040e-01 -2.12810349e-02 -1.91310450e-01 + 2.69854851e-01 -5.46846025e-01 9.81522370e-02 -7.78715620e-02 -2.00460296e-01 -2.57053003e-01 + -8.52755095e-01 5.34633460e-02 3.24188900e-02 1.27810752e-01 -3.52756928e-03 -3.26631001e-03 + -1.31210243e-02 9.85616350e-04 8.32460925e-02 -3.06442314e-02 -1.91616689e-02 3.41501247e-02 + 7.52151345e-04 -6.83885425e-03 3.90947394e-02 -5.95557205e-03 -4.39402406e-02 5.17169810e-02 + -9.51185235e-03 3.74748116e-02 -1.54012942e-02 -4.22394219e-02 -4.44954755e-02 5.34633460e-02 + 3.81630098e-01 -1.04159086e-02 -4.14182512e-02 2.04090270e-03 2.48870206e-02 9.87277975e-02 + -4.31088309e-03 -4.42769587e-02 1.63192233e-02 9.83691565e-03 -1.75780750e-02 -1.51734376e-03 + 3.46508582e-02 3.04877089e-03 -1.07524955e-01 1.14076132e-02 -2.03584013e-02 8.51977390e-02 + 4.42129286e-02 -9.69127265e-02 3.42599071e-02 4.62942716e-02 3.24188900e-02 -1.04159086e-02 + -2.37396559e-01 -2.09380353e-02 -1.28987734e-02 6.66826840e-02 5.57469660e-03 3.35121142e-03 + 7.64476670e-03 7.45982035e-02 3.95213759e-03 -4.76229568e-03 1.21150615e-02 2.32852294e-01 + 8.89176730e-02 8.23911065e-03 -2.18824966e-02 -1.35333211e-01 2.41159478e-01 9.70909645e-02 + 3.74553023e-02 -1.74534623e-02 1.32140108e-01 1.27810752e-01 -4.14182512e-02 -2.09380353e-02 + -3.12632586e-01 5.87776990e-04 5.57599755e-03 8.70537350e-02 -8.09019615e-04 -9.05243645e-02 + 3.62566638e-02 1.22331256e-02 4.72467435e-02 -7.93822795e-04 -2.43557069e-01 -1.91886877e-01 + -1.24699941e-02 -1.04598980e-01 3.10565882e-02 2.26963077e-01 1.87640869e-01 3.83653507e-02 + 1.01180540e-01 1.01190468e-02 -3.52756928e-03 2.04090270e-03 -1.28987734e-02 5.87776990e-04 + -3.57579779e-01 3.34804305e-03 -8.21530080e-04 9.96141725e-02 7.78683220e-03 1.21030156e-02 + 4.54824099e-02 8.72741320e-03 1.83010752e-01 -3.26095061e-03 8.34162055e-03 -7.09413270e-02 + 7.52263040e-03 -9.16043405e-03 2.35425469e-03 2.35853579e-03 -6.58806795e-02 2.04736419e-02 + 2.15068550e-02 -3.26631001e-03 2.48870206e-02 6.66826840e-02 5.57599755e-03 3.34804305e-03 + 4.37767064e-01 -1.36049963e-02 -8.19693685e-03 3.18001192e-03 -1.13639113e-02 -2.20709323e-03 + 2.02146504e-03 -5.35903735e-03 -3.60071217e-03 2.03123978e-02 7.36255450e-03 -1.74575338e-02 + -6.44309000e-02 -1.15666853e-03 2.15680414e-02 2.06389995e-02 -1.69627892e-02 5.99930505e-02 + -1.31210243e-02 9.87277975e-02 5.57469660e-03 8.70537350e-02 -8.21530080e-04 -1.36049963e-02 + 3.88183999e-01 1.53930684e-03 2.84457101e-02 -1.09120388e-02 -5.34459875e-03 6.71049235e-04 + 8.10344305e-04 -2.26133090e-02 3.03266226e-02 -8.75328600e-03 -6.28076540e-02 -4.98555751e-04 + 2.55994335e-02 -3.06283746e-02 2.10584452e-02 5.82901710e-02 -1.39475079e-02 9.85616350e-04 + -4.31088309e-03 3.35121142e-03 -8.09019615e-04 9.96141725e-02 -8.19693685e-03 1.53930684e-03 + 3.58185802e-01 -3.93156337e-03 -5.36443405e-03 -1.49930092e-02 -3.80841224e-03 -6.14422055e-02 + 5.54067410e-02 -6.19749750e-02 -4.23833519e-02 -9.80506975e-02 1.12278640e-01 5.12692915e-02 + -6.14177305e-02 -1.29263657e-01 -6.97810860e-02 -6.72918470e-02 8.32460925e-02 -4.42769587e-02 + 7.64476670e-03 -9.05243645e-02 7.78683220e-03 3.18001192e-03 2.84457101e-02 -3.93156337e-03 + 1.59945414e+00 8.49903605e-03 3.63782012e-03 -3.22145019e-02 -7.14416285e-03 -1.88220145e-02 + 1.94601946e-02 -1.41500488e-01 9.78534005e-03 -2.67287077e-02 -2.82636551e-02 2.72434169e-02 + -1.20011349e-01 3.80525867e-02 1.08608309e-01 -3.06442314e-02 1.63192233e-02 7.45982035e-02 + 3.62566638e-02 1.21030156e-02 -1.13639113e-02 -1.09120388e-02 -5.36443405e-03 8.49903605e-03 + 1.62959630e+00 -6.97166105e-03 -6.07158910e-03 -2.25144900e-02 4.53722737e-04 6.18450460e-03 + 1.96401800e-01 -3.83479076e-02 3.33701806e-02 -2.10073713e-02 2.24562987e-02 -1.50730863e-01 + 1.20104974e-01 8.14464850e-02 -1.91616689e-02 9.83691565e-03 3.95213759e-03 1.22331256e-02 + 4.54824099e-02 -2.20709323e-03 -5.34459875e-03 -1.49930092e-02 3.63782012e-03 -6.97166105e-03 + 1.59829581e+00 8.99282745e-03 -4.57066959e-02 8.96512970e-03 -2.45636242e-02 -9.59181830e-03 + -2.35042484e-01 -7.12051885e-02 4.33474646e-03 -2.23238357e-02 -2.36769289e-02 -2.15499895e-01 + 1.13238379e-01 3.41501247e-02 -1.75780750e-02 -4.76229568e-03 4.72467435e-02 8.72741320e-03 + 2.02146504e-03 6.71049235e-04 -3.80841224e-03 -3.22145019e-02 -6.07158910e-03 8.99282745e-03 + 1.56266561e+00 -7.54769480e-03 4.57624135e-02 -3.10548520e-02 -3.84804116e-02 -1.12100493e-01 + 2.60992006e-01 -4.08032522e-02 3.22008895e-02 1.20399550e-01 1.22130606e-01 2.20532871e-01 + 7.52151345e-04 -1.51734376e-03 1.21150615e-02 -7.93822795e-04 1.83010752e-01 -5.35903735e-03 + 8.10344305e-04 -6.14422055e-02 -7.14416285e-03 -2.25144900e-02 -4.57066959e-02 -7.54769480e-03 + 1.42952663e+00 # CSR column indices 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 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref index 2923ba0926..933dedaf37 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrdelta.csr.ref @@ -11,95 +11,95 @@ Matrix number of H_delta(R): 1 0 0 0 529 # CSR values - -1.17498102e-02 -3.61052459e-03 -7.54438128e-05 -9.44247524e-04 1.61986999e-03 -4.90255900e-03 - 2.15800865e-03 -5.70669676e-04 -1.35107477e-03 -2.17830159e-03 -8.33086626e-03 1.88540854e-03 - 7.48808646e-04 4.25202426e-03 -3.31807243e-03 -3.10543628e-04 -1.95333496e-03 1.84979583e-03 - 2.75288216e-03 -4.52014033e-04 4.08658565e-04 1.42977647e-03 4.11087520e-03 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-9.68536270e-04 -1.41999284e-04 -3.89479377e-05 -3.96086922e-05 7.95598990e-05 + -7.92437340e-04 2.91680814e-04 1.24818009e-04 4.20259868e-04 -1.86988816e-05 -5.84076970e-05 + -2.99653905e-04 2.76420782e-05 3.91884229e-04 -1.78956911e-04 -7.73711185e-05 3.77808925e-05 + 1.24940505e-05 9.24897915e-04 7.11797640e-04 -2.61818519e-05 -6.58369580e-05 5.76425645e-05 + -8.15194845e-04 -6.90534890e-04 9.59998895e-06 7.49182465e-05 5.11008705e-05 1.40696673e-05 + -4.57173429e-05 1.21792194e-04 -6.18841460e-06 1.12571246e-03 -5.96366340e-06 2.76420782e-05 + -1.87160892e-04 -6.37151155e-05 -9.72064135e-05 -2.17837779e-04 -7.64467695e-05 -9.03398165e-04 + 1.37644108e-03 3.29886469e-04 -3.75366045e-05 -1.43617693e-05 -1.13668483e-04 1.19309311e-03 + 1.64931320e-04 1.50603144e-04 -7.45931330e-05 9.77687690e-05 8.75692470e-04 -5.37212960e-04 + 4.96615791e-05 -8.32517335e-04 8.55819000e-05 9.81421110e-05 3.91884229e-04 -6.37151155e-05 + -2.93541888e-04 4.26953814e-04 -1.45595289e-04 -2.62756355e-04 -1.36898650e-04 -2.26007017e-04 + 1.10900118e-04 1.09169429e-04 -1.30804543e-04 -1.54036142e-04 -6.70891020e-04 -3.05834721e-04 + 1.00761418e-04 -1.78398062e-04 1.05989765e-04 -2.74548090e-04 2.59502057e-04 5.49192220e-04 + -1.65374799e-05 1.32302907e-04 -4.90240405e-05 -1.78956911e-04 -9.72064135e-05 4.26953814e-04 + 6.27774130e-04 -1.94304755e-04 2.34965932e-04 -4.78936385e-04 2.04329283e-04 4.12400970e-04 + -4.37572052e-04 2.40985725e-04 1.00743990e-04 -8.03466970e-04 -5.25174925e-04 4.41322819e-04 + -1.15117998e-04 -1.82263068e-04 -2.19532695e-04 9.39198810e-05 8.56624280e-05 2.62412883e-04 + 4.41968329e-04 -3.75992606e-05 -7.73711185e-05 -2.17837779e-04 -1.45595289e-04 -1.94304755e-04 + -1.18972926e-03 -2.56816761e-04 -6.02616530e-04 7.14888235e-04 1.78322932e-04 -2.79288653e-04 + -4.67561538e-04 -6.50732725e-04 5.07129015e-04 -1.69952026e-05 -4.81051802e-05 -5.13736345e-04 + 7.10539285e-04 5.36931065e-04 1.75544540e-05 -3.78675469e-04 -9.39108340e-04 1.10278801e-04 + 4.20258276e-07 3.77808925e-05 -7.64467695e-05 -2.62756355e-04 2.34965932e-04 -2.56816761e-04 + 1.36779898e-03 -2.30337852e-04 2.05543760e-03 1.88061135e-03 1.60394923e-04 2.33471627e-04 + -1.41231288e-04 -1.99795414e-03 -1.88686905e-03 -2.05446706e-04 -1.75260606e-04 -1.56830414e-04 + 5.76042445e-06 -3.04462081e-05 1.44348757e-04 6.15243975e-05 1.79675557e-03 -9.18097195e-05 + 1.24940505e-05 -9.03398165e-04 -1.36898650e-04 -4.78936385e-04 -6.02616530e-04 -2.30337852e-04 + -3.55093659e-03 # CSR column indices 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 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref index ea8287df88..9db272f0ec 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 - 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 - 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 - -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 - 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 - 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 - 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 - 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 - -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 - -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 - 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 - -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 - 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 - -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 - 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 - 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 - -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 - 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 - 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 - 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 - -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 - 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 - -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 - 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 - -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 - 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 - 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 - 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 - 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 - 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 - -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 - -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 - 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 - 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 - 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 - -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 - 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 - 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 - -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 - 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 - 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 - 3.89203892e-02 -2.83000976e-01 1.95706801e-02 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