From fbfd1ce59f15365ace780239eb7357dbc849512c Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 23 Jun 2026 12:37:16 +0800 Subject: [PATCH 1/6] Add deepks_grad method. --- source/Makefile.Objects | 1 + .../module_parameter/input_parameter.h | 1 + .../read_input_item_deepks.cpp | 18 ++ .../source_lcao/module_deepks/CMakeLists.txt | 1 + .../module_deepks/LCAO_deepks_interface.cpp | 62 +++++- .../source_lcao/module_deepks/deepks_grad.cpp | 203 ++++++++++++++++++ .../source_lcao/module_deepks/deepks_grad.h | 65 ++++++ 7 files changed, 350 insertions(+), 1 deletion(-) create mode 100644 source/source_lcao/module_deepks/deepks_grad.cpp create mode 100644 source/source_lcao/module_deepks/deepks_grad.h diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 04cbff62277..c447e8d86b9 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -219,6 +219,7 @@ 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_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h index acbfeb62bf4..c412c2697c3 100644 --- a/source/source_io/module_parameter/input_parameter.h +++ b/source/source_io/module_parameter/input_parameter.h @@ -282,6 +282,7 @@ 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 7f69b58dd56..a9e33c9b507 100644 --- a/source/source_io/module_parameter/read_input_item_deepks.cpp +++ b/source/source_io/module_parameter/read_input_item_deepks.cpp @@ -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 332b0a77dbc..6722cfd50ea 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 21cc3b4e927..81d357a1a3d 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -14,6 +14,7 @@ #include "source_lcao/module_deepks/deepks_pdm.h" #include "source_lcao/module_deepks/deepks_spre.h" #include "source_lcao/module_deepks/deepks_vdpre.h" +#include "source_lcao/module_deepks/deepks_grad.h" #include "source_lcao/module_deepks/deepks_vdrpre.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" @@ -636,11 +637,70 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } } } + + } + } + + //================================================================================ + // 6. deepks_grad: descriptor-gradient label intermediates + //================================================================================ + if (PARAM.inp.deepks_grad && is_after_scf) + { + { + torch::Tensor dot_phialpha_hamilt; + DeePKS_domain::cal_phialpha_hamilt_proj(nlocal, + nat, + deepks_param, + phialpha, + *p_ham->getHR(), + ucell, + orb, + *ParaV, + GridD, + dot_phialpha_hamilt); + LCAO_deepks_io::save_tensor2npy( + PARAM.globalv.global_out_dir + "deepks_dot_phialpha_hamilt.npy", + dot_phialpha_hamilt, rank); + + // 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); + } } } //================================================================================ - // 6. Hk + // 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 00000000000..47b910458e2 --- /dev/null +++ b/source/source_lcao/module_deepks/deepks_grad.cpp @@ -0,0 +1,203 @@ +// 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" + +// --------------------------------------------------------------------------- +// 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< + std::is_same::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 + + dot_phialpha_hamilt = dot_ph; + + ModuleBase::timer::end("DeePKS_domain", "cal_phialpha_hamilt_proj"); +} + +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&); + + + +// --------------------------------------------------------------------------- +// cal_vdrpre_square: full B^T B square matrix for the gradient label. +// (B^T B)_{a1,a2} = sum_{R,mu,nu} B_{(mu,nu,R),a1} * B_{(mu,nu,R),a2} +// Computed as: flat(vdr_precalc)^T @ flat(vdr_precalc) +// where vdr_precalc[R,mu,nu,a,k] = sum_{mm'} gevdm[a,k,m,m'] * Theta[R,mu,nu,inl,mm'] +// --------------------------------------------------------------------------- +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"); + + // Delegate Theta-building + gevdm contraction to cal_vdr_precalc. + // nks and kvec_d are vestigial in that function and are not used. + 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); + // vdr_precalc: (R_size, R_size, R_size, nlocal, nlocal, nat, des_per_atom) + + // B^T B = flat^T @ flat + const int N_alpha = nat * deepks_param.des_per_atom; + torch::Tensor flat = vdr_precalc.reshape({-1, N_alpha}); + vdrpre_square = flat.t().mm(flat); + // shape: (N_alpha, N_alpha) = (nat * des_per_atom, nat * des_per_atom) + + ModuleBase::timer::end("DeePKS_domain", "cal_vdrpre_square"); +} + +#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 00000000000..c58850a9b1c --- /dev/null +++ b/source/source_lcao/module_deepks/deepks_grad.h @@ -0,0 +1,65 @@ +#ifndef DEEPKS_GRAD_H +#define DEEPKS_GRAD_H + +#ifdef __MLALGO + +#include "deepks_param.h" +#include "source_base/timer.h" +#include "source_basis/module_ao/parallel_orbitals.h" +#include "source_cell/module_neighbor/sltk_grid_driver.h" +#include "source_lcao/module_hcontainer/hcontainer.h" + +#include + +namespace DeePKS_domain +{ +//------------------------ +// deepks_grad.cpp +//------------------------ +// Building block for the descriptor-gradient label g* = (B^T B)^{-1} B^T H. +// 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). +// +// 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); + +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 From bd87ab3d022621db775226faa078e32b007ad92b Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 23 Jun 2026 20:48:50 +0800 Subject: [PATCH 2/6] Accelerate cal_vdr_precalc. --- .../module_deepks/deepks_vdrpre.cpp | 370 ++++++++++-------- 1 file changed, 197 insertions(+), 173 deletions(-) diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index d640b48a953..71efe0b0658 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_lcao/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() + static_cast(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; From 887b3247366df4228ae134f3fc0594eeaa1c6131 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 23 Jun 2026 20:49:07 +0800 Subject: [PATCH 3/6] clang-format change. --- .../module_deepks/LCAO_deepks_interface.cpp | 113 ++++++++------ .../source_lcao/module_deepks/deepks_grad.cpp | 139 +++++++++--------- .../source_lcao/module_deepks/deepks_grad.h | 19 ++- 3 files changed, 146 insertions(+), 125 deletions(-) diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index 4ec5f85ddfb..bc34abc5cae 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -10,12 +10,12 @@ #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" #include "source_lcao/module_deepks/deepks_spre.h" #include "source_lcao/module_deepks/deepks_vdpre.h" -#include "source_lcao/module_deepks/deepks_grad.h" #include "source_lcao/module_deepks/deepks_vdrpre.h" #include "source_lcao/module_hcontainer/hcontainer.h" #include "source_lcao/module_hcontainer/hcontainer_funcs.h" @@ -160,7 +160,13 @@ 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 { @@ -630,7 +636,16 @@ 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"; @@ -638,7 +653,6 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, } } } - } } @@ -650,52 +664,53 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, { torch::Tensor dot_phialpha_hamilt; DeePKS_domain::cal_phialpha_hamilt_proj(nlocal, - nat, - deepks_param, - phialpha, - *p_ham->getHR(), - ucell, - orb, - *ParaV, - GridD, - dot_phialpha_hamilt); - LCAO_deepks_io::save_tensor2npy( - PARAM.globalv.global_out_dir + "deepks_dot_phialpha_hamilt.npy", - dot_phialpha_hamilt, rank); - - // 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) + nat, + deepks_param, + phialpha, + *p_ham->getHR(), + ucell, + orb, + *ParaV, + GridD, + dot_phialpha_hamilt); + LCAO_deepks_io::save_tensor2npy(PARAM.globalv.global_out_dir + "deepks_dot_phialpha_hamilt.npy", + dot_phialpha_hamilt, + rank); + + if (PARAM.inp.deepks_scf) { - 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); + // 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); + } } } } diff --git a/source/source_lcao/module_deepks/deepks_grad.cpp b/source/source_lcao/module_deepks/deepks_grad.cpp index 47b910458e2..e0004048271 100644 --- a/source/source_lcao/module_deepks/deepks_grad.cpp +++ b/source/source_lcao/module_deepks/deepks_grad.cpp @@ -14,36 +14,35 @@ // = // --------------------------------------------------------------------------- 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) +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< - std::is_same::value, double, c10::complex>::type; + using TorchScalar = typename std::conditional::value, double, c10::complex>::type; const int inlmax = deepks_param.inlmax; - const int lmaxd = deepks_param.lmaxd; + 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)); + 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, + ucell, + GridD, + orb, + false, [&](const int iat, const ModuleBase::Vector3& tau0, const int ibt1, @@ -55,8 +54,7 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( const ModuleBase::Vector3& tau2, const int start2, const int nw2_tot, - ModuleBase::Vector3 dR2) - { + 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) { @@ -74,8 +72,7 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( return; } - const hamilt::BaseMatrix* h_mat - = hR.find_matrix(ibt1, ibt2, R_H.x, R_H.y, R_H.z); + const hamilt::BaseMatrix* h_mat = hR.find_matrix(ibt1, ibt2, R_H.x, R_H.y, R_H.z); if (h_mat == nullptr) { return; @@ -94,7 +91,7 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( 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 int nm = 2 * L0 + 1; for (int irow = 0; irow < row_size; ++irow) { @@ -107,14 +104,11 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( } for (int m1 = 0; m1 < nm; ++m1) { - const double pa1_val - = pa1->get_value(row_indexes[irow], ib + 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)); + dot_ph_acc[inl][m1][m2] += static_cast( + pa1_val * h_val * pa2->get_value(col_indexes[icol], ib + m2)); } } } @@ -131,9 +125,8 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( } else { - Parallel_Reduce::reduce_all( - reinterpret_cast(dot_ph.data_ptr>()), - 2 * dot_ph.numel()); + Parallel_Reduce::reduce_all(reinterpret_cast(dot_ph.data_ptr>()), + 2 * dot_ph.numel()); } #endif @@ -142,42 +135,23 @@ void DeePKS_domain::cal_phialpha_hamilt_proj( ModuleBase::timer::end("DeePKS_domain", "cal_phialpha_hamilt_proj"); } -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&); - - - // --------------------------------------------------------------------------- // cal_vdrpre_square: full B^T B square matrix for the gradient label. // (B^T B)_{a1,a2} = sum_{R,mu,nu} B_{(mu,nu,R),a1} * B_{(mu,nu,R),a2} // Computed as: flat(vdr_precalc)^T @ flat(vdr_precalc) // where vdr_precalc[R,mu,nu,a,k] = sum_{mm'} gevdm[a,k,m,m'] * Theta[R,mu,nu,inl,mm'] // --------------------------------------------------------------------------- -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) +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"); @@ -186,9 +160,19 @@ void DeePKS_domain::cal_vdrpre_square( // nks and kvec_d are vestigial in that function and are not used. 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); + DeePKS_domain::cal_vdr_precalc(nlocal, + nat, + 1, + R_size, + deepks_param, + kvec_d_dummy, + phialpha, + gevdm, + ucell, + orb, + pv, + GridD, + vdr_precalc); // vdr_precalc: (R_size, R_size, R_size, nlocal, nlocal, nat, des_per_atom) // B^T B = flat^T @ flat @@ -200,4 +184,27 @@ void DeePKS_domain::cal_vdrpre_square( 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 index c58850a9b1c..376511f6325 100644 --- a/source/source_lcao/module_deepks/deepks_grad.h +++ b/source/source_lcao/module_deepks/deepks_grad.h @@ -48,16 +48,15 @@ void cal_vdrpre_square(const int nlocal, 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); - + 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 From 264fc5866da0bd27bca471b3630d8673a256752e Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 23 Jun 2026 21:51:19 +0800 Subject: [PATCH 4/6] Accelerate cal_vdrpre_square. --- .../source_lcao/module_deepks/deepks_grad.cpp | 48 ++++++++++++++----- 1 file changed, 36 insertions(+), 12 deletions(-) diff --git a/source/source_lcao/module_deepks/deepks_grad.cpp b/source/source_lcao/module_deepks/deepks_grad.cpp index e0004048271..0f2260fb8a0 100644 --- a/source/source_lcao/module_deepks/deepks_grad.cpp +++ b/source/source_lcao/module_deepks/deepks_grad.cpp @@ -135,11 +135,6 @@ void DeePKS_domain::cal_phialpha_hamilt_proj(const int nlocal, ModuleBase::timer::end("DeePKS_domain", "cal_phialpha_hamilt_proj"); } -// --------------------------------------------------------------------------- -// cal_vdrpre_square: full B^T B square matrix for the gradient label. -// (B^T B)_{a1,a2} = sum_{R,mu,nu} B_{(mu,nu,R),a1} * B_{(mu,nu,R),a2} -// Computed as: flat(vdr_precalc)^T @ flat(vdr_precalc) -// where vdr_precalc[R,mu,nu,a,k] = sum_{mm'} gevdm[a,k,m,m'] * Theta[R,mu,nu,inl,mm'] // --------------------------------------------------------------------------- void DeePKS_domain::cal_vdrpre_square(const int nlocal, const int nat, @@ -156,8 +151,6 @@ void DeePKS_domain::cal_vdrpre_square(const int nlocal, ModuleBase::TITLE("DeePKS_domain", "cal_vdrpre_square"); ModuleBase::timer::start("DeePKS_domain", "cal_vdrpre_square"); - // Delegate Theta-building + gevdm contraction to cal_vdr_precalc. - // nks and kvec_d are vestigial in that function and are not used. torch::Tensor vdr_precalc; const std::vector> kvec_d_dummy; DeePKS_domain::cal_vdr_precalc(nlocal, @@ -173,13 +166,44 @@ void DeePKS_domain::cal_vdrpre_square(const int nlocal, pv, GridD, vdr_precalc); - // vdr_precalc: (R_size, R_size, R_size, nlocal, nlocal, nat, des_per_atom) - // B^T B = flat^T @ flat const int N_alpha = nat * deepks_param.des_per_atom; - torch::Tensor flat = vdr_precalc.reshape({-1, N_alpha}); - vdrpre_square = flat.t().mm(flat); - // shape: (N_alpha, N_alpha) = (nat * des_per_atom, nat * 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"); } From 1c15df44a4c02b12d865e59c8d5eadbfa67dabb1 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Fri, 17 Jul 2026 13:48:47 +0800 Subject: [PATCH 5/6] Update deepks_grad method and output_hcontainer. --- docs/advanced/input_files/input-main.md | 2 +- docs/parameters.yaml | 2 +- .../read_input_item_deepks.cpp | 2 +- .../module_deepks/LCAO_deepks_interface.cpp | 123 ++++++++---- .../source_lcao/module_deepks/deepks_grad.cpp | 50 ++++- .../source_lcao/module_deepks/deepks_grad.h | 23 ++- .../module_deepks/deepks_vdrpre.cpp | 2 +- .../module_hcontainer/output_hcontainer.cpp | 11 +- .../module_hcontainer/output_hcontainer.h | 10 +- .../test/test_hcontainer_output.cpp | 8 + .../deepks_hrdelta.csr.ref | 178 +++++++++--------- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../deepks_hrdelta.csr.ref | 178 +++++++++--------- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../deepks_hrdelta.csr.ref | 178 +++++++++--------- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../deepks_hrdelta.csr.ref | 178 +++++++++--------- .../deepks_hrtot.csr.ref | 178 +++++++++--------- 18 files changed, 894 insertions(+), 763 deletions(-) diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index e9dd89d7790..5f9157e1396 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -2376,7 +2376,7 @@ - **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 255d4b78c9e..c882accbc9e 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -2368,7 +2368,7 @@ 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. 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 a9e33c9b507..2aa876ec4e8 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. diff --git a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp index bc34abc5cae..edaebc7fc3f 100644 --- a/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp +++ b/source/source_lcao/module_deepks/LCAO_deepks_interface.cpp @@ -108,8 +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) @@ -269,6 +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) { @@ -313,6 +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) { @@ -548,7 +567,11 @@ 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(); } @@ -571,7 +594,11 @@ 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(); } @@ -662,7 +689,7 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, if (PARAM.inp.deepks_grad && is_after_scf) { { - torch::Tensor dot_phialpha_hamilt; + torch::Tensor dot_phialpha_hamilt; // Energy part of unit is Hartree here DeePKS_domain::cal_phialpha_hamilt_proj(nlocal, nat, deepks_param, @@ -673,44 +700,66 @@ void LCAO_Deepks_Interface::out_deepks_labels(const double& etot, *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 (PARAM.inp.deepks_scf) + if (gevdm.empty()) { - // 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, + 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); - - // 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); - } } } } diff --git a/source/source_lcao/module_deepks/deepks_grad.cpp b/source/source_lcao/module_deepks/deepks_grad.cpp index 0f2260fb8a0..14c0791e85a 100644 --- a/source/source_lcao/module_deepks/deepks_grad.cpp +++ b/source/source_lcao/module_deepks/deepks_grad.cpp @@ -9,6 +9,20 @@ #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] // = @@ -130,11 +144,45 @@ void DeePKS_domain::cal_phialpha_hamilt_proj(const int nlocal, } #endif - dot_phialpha_hamilt = dot_ph; + // 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, diff --git a/source/source_lcao/module_deepks/deepks_grad.h b/source/source_lcao/module_deepks/deepks_grad.h index 376511f6325..b4dcf37c730 100644 --- a/source/source_lcao/module_deepks/deepks_grad.h +++ b/source/source_lcao/module_deepks/deepks_grad.h @@ -16,7 +16,19 @@ namespace DeePKS_domain //------------------------ // deepks_grad.cpp //------------------------ -// Building block for the descriptor-gradient label g* = (B^T B)^{-1} B^T H. +// 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'} @@ -26,7 +38,7 @@ namespace DeePKS_domain // 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). +// 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} @@ -46,6 +58,13 @@ void cal_vdrpre_square(const int nlocal, 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, diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index 71efe0b0658..c17c3a93254 100644 --- a/source/source_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -218,7 +218,7 @@ void DeePKS_domain::cal_vdr_precalc(const int nlocal, // 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() + static_cast(iat) * nm * nm2; + const double* gdata = gevdm[nl].data_ptr() + iat * nm * nm2; // result[k, v] = sum_m T_flat[k, m] * gdata[v, m] std::vector result(npairs * nm, 0.0); diff --git a/source/source_lcao/module_hcontainer/output_hcontainer.cpp b/source/source_lcao/module_hcontainer/output_hcontainer.cpp index 41971575cdd..f5165c6e746 100644 --- a/source/source_lcao/module_hcontainer/output_hcontainer.cpp +++ b/source/source_lcao/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_lcao/module_hcontainer/output_hcontainer.h b/source/source_lcao/module_hcontainer/output_hcontainer.h index 0f3d8dd7032..d8871a3bc5e 100644 --- a/source/source_lcao/module_hcontainer/output_hcontainer.h +++ b/source/source_lcao/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_lcao/module_hcontainer/test/test_hcontainer_output.cpp b/source/source_lcao/module_hcontainer/test/test_hcontainer_output.cpp index 5fa66f0b478..62244cfb4f1 100644 --- a/source/source_lcao/module_hcontainer/test/test_hcontainer_output.cpp +++ b/source/source_lcao/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/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 445b7d58f8d..42a3be65d75 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 - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 - 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 - -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 - -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 - -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 - -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 - 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 - 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 - 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 - -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 - -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 - 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 - 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 - -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 - -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 - 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 - 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 - -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 - 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 - 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 - 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 - -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 - -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 - 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 - -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 - -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 - 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 - -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 - 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 - -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 - 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 - -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 - -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 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-1.18556257e-03 -2.57680351e-04 -6.02752881e-04 7.15686903e-04 1.79388684e-04 -2.78984824e-04 + -4.66830732e-04 -6.50993918e-04 5.06914175e-04 -1.62321584e-05 -4.82543285e-05 -5.13171805e-04 + 7.08380457e-04 5.30114298e-04 9.88711110e-06 -3.78571226e-04 -9.43299438e-04 1.11712101e-04 + 2.77568484e-07 3.76793728e-05 -7.70588095e-05 -2.62471101e-04 2.39054324e-04 -2.57680351e-04 + 1.38259762e-03 -2.29705286e-04 2.05442788e-03 1.87995013e-03 1.60142709e-04 2.33533536e-04 + -1.41345638e-04 -1.99677976e-03 -1.88601821e-03 -2.05201073e-04 -1.75475618e-04 -1.56493166e-04 + 6.31404546e-06 -2.96869688e-05 1.44862085e-04 6.07498777e-05 1.80012542e-03 -9.15898099e-05 + 1.20443873e-05 -8.99963968e-04 -1.36886262e-04 -4.78319765e-04 -6.02752881e-04 -2.29705286e-04 + -3.54699215e-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 0e043b92b4c..4221fc048ab 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 - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 -3.57932496e-02 -9.89002286e-03 6.21783525e-02 -1.31678616e-01 -1.07576511e-02 - 2.45482838e+00 -9.70421303e-02 -1.17589370e-01 -1.55741908e-01 -3.08046058e-02 -1.93818873e-01 - 7.49083880e-02 7.67291521e-02 -1.31762368e-01 4.12789539e-02 4.21152823e-02 -2.58528719e-01 - -2.40023990e-01 -3.01464445e-01 -4.73539656e-02 2.40800483e-01 -1.13625395e-01 1.25139207e-01 - 9.74834800e-03 -4.12343578e-02 9.87617873e-02 -3.35702404e-01 -2.91947949e-02 -9.70421303e-02 - 2.23408330e+00 -3.00411324e-01 -4.00917139e-01 -8.44826003e-02 6.85175949e-02 -3.49076902e-02 - 2.02359643e-01 4.09475364e-02 -3.39239660e-02 1.16576059e-01 -1.39561982e-01 7.61057430e-02 - 2.40210913e-01 -4.30999603e-01 2.44261809e-01 -3.33175047e-01 2.55561956e-02 1.32482382e-02 - -9.20422560e-02 3.18364998e-01 -4.42556733e-01 -3.14958024e-02 -1.17589370e-01 -3.00411324e-01 - 2.09720426e+00 -5.14102784e-01 -8.90011899e-02 9.25869978e-02 2.64278795e-01 2.02339288e-02 - 4.30138516e-02 1.19988640e-01 -2.79010532e-02 -1.34585031e-01 2.17217063e-01 1.62894422e-01 - 2.26474234e-01 4.41068047e-01 -1.07975761e+00 2.06575092e-01 -4.25617904e-02 -3.82618437e-01 - 5.39706282e-01 -1.09366461e+00 1.96293189e-01 -1.55741908e-01 -4.00917139e-01 -5.14102784e-01 - -1.70549181e+00 1.06890459e-01 6.48395657e-02 2.55626981e-01 -7.05142835e-03 -6.52750829e-03 - -2.62232291e-02 1.97400693e-03 1.66491876e-01 -6.12915685e-02 -3.83218137e-02 6.82878309e-02 - 1.50531270e-03 -1.36939378e-02 7.81936184e-02 -1.19113287e-02 -8.78853635e-02 1.03444338e-01 - -1.90391346e-02 7.49540951e-02 -3.08046058e-02 -8.44826003e-02 -8.90011899e-02 1.06890459e-01 - 7.63241563e-01 -2.08258108e-02 -8.28144449e-02 4.08521934e-03 4.97774980e-02 1.97467121e-01 - -8.61689966e-03 -8.85521131e-02 3.26336608e-02 1.96753831e-02 -3.51712925e-02 -3.03301439e-03 - 6.92996341e-02 6.09841771e-03 -2.15042800e-01 2.28135770e-02 -4.07170235e-02 1.70392560e-01 - 8.84269909e-02 -1.93818873e-01 6.85175949e-02 9.25869978e-02 6.48395657e-02 -2.08258108e-02 - -4.74768823e-01 -4.18800128e-02 -2.57988231e-02 1.33369284e-01 1.11451453e-02 6.70184175e-03 - 1.52852492e-02 1.49187733e-01 7.90528504e-03 -9.52436820e-03 2.42311440e-02 4.65693698e-01 - 1.77838932e-01 1.64767651e-02 -4.37649468e-02 -2.70661856e-01 4.82309376e-01 1.94186183e-01 - 7.49083880e-02 -3.49076902e-02 2.64278795e-01 2.55626981e-01 -8.28144449e-02 -4.18800128e-02 - -6.25253768e-01 1.17220819e-03 1.11479519e-02 1.74097194e-01 -1.61909460e-03 -1.81049264e-01 - 7.25135236e-02 2.44669930e-02 9.44835226e-02 -1.58895514e-03 -4.87107239e-01 -3.83774181e-01 - -2.49406909e-02 -2.09195274e-01 6.21072104e-02 4.53921680e-01 3.75282153e-01 7.67291521e-02 - 2.02359643e-01 2.02339288e-02 -7.05142835e-03 4.08521934e-03 -2.57988231e-02 1.17220819e-03 - -7.15138160e-01 6.69499498e-03 -1.64611138e-03 1.99230425e-01 1.55738906e-02 2.42083274e-02 - 9.09657799e-02 1.74574611e-02 3.66026282e-01 -6.51964644e-03 1.66830601e-02 -1.41883945e-01 - 1.50466367e-02 -1.83219256e-02 4.71108828e-03 4.71677901e-03 -1.31762368e-01 4.09475364e-02 - 4.30138516e-02 -6.52750829e-03 4.97774980e-02 1.33369284e-01 1.11479519e-02 6.69499498e-03 - 8.75538128e-01 -2.72119238e-02 -1.63950542e-02 6.35931764e-03 -2.27284124e-02 -4.41425269e-03 - 4.04264505e-03 -1.07176564e-02 -7.19175506e-03 4.06237997e-02 1.47258242e-02 -3.49131417e-02 - -1.28863490e-01 -2.30352410e-03 4.31349825e-02 4.12789539e-02 -3.39239660e-02 1.19988640e-01 - -2.62232291e-02 1.97467121e-01 1.11451453e-02 1.74097194e-01 -1.64611138e-03 -2.72119238e-02 - 7.76366120e-01 3.07599587e-03 5.68900637e-02 -2.18237129e-02 -1.06890265e-02 1.34071159e-03 - 1.61948811e-03 -4.52287980e-02 6.06539730e-02 -1.75059826e-02 -1.25610573e-01 -1.00471591e-03 - 5.11994676e-02 -6.12568379e-02 4.21152823e-02 1.16576059e-01 -2.79010532e-02 1.97400693e-03 - -8.61689966e-03 6.70184175e-03 -1.61909460e-03 1.99230425e-01 -1.63950542e-02 3.07599587e-03 - 7.16371266e-01 -7.86277031e-03 -1.07285502e-02 -2.99845032e-02 -7.61778157e-03 -1.22878854e-01 - 1.10813024e-01 -1.23947605e-01 -8.47667718e-02 -1.96101650e-01 2.24558957e-01 1.02538910e-01 - -1.22832429e-01 -2.58528719e-01 -1.39561982e-01 -1.34585031e-01 1.66491876e-01 -8.85521131e-02 - 1.52852492e-02 -1.81049264e-01 1.55738906e-02 6.35931764e-03 5.68900637e-02 -7.86277031e-03 - 3.19891456e+00 1.69988370e-02 7.27737784e-03 -6.44291741e-02 -1.42881909e-02 -3.76437594e-02 - 3.89192709e-02 -2.83002918e-01 1.95711769e-02 -5.34584506e-02 -5.65270345e-02 5.44860904e-02 - -2.40023990e-01 7.61057430e-02 2.17217063e-01 -6.12915685e-02 3.26336608e-02 1.49187733e-01 - 7.25135236e-02 2.42083274e-02 -2.27284124e-02 -2.18237129e-02 -1.07285502e-02 1.69988370e-02 - 3.25920245e+00 -1.39442716e-02 -1.21347611e-02 -4.50278047e-02 9.06402772e-04 1.23675296e-02 - 3.92807294e-01 -7.66969379e-02 6.67403369e-02 -4.20139930e-02 4.49127331e-02 -3.01464445e-01 - 2.40210913e-01 1.62894422e-01 -3.83218137e-02 1.96753831e-02 7.90528504e-03 2.44669930e-02 - 9.09657799e-02 -4.41425269e-03 -1.06890265e-02 -2.99845032e-02 7.27737784e-03 -1.39442716e-02 - 3.19660717e+00 1.79839764e-02 -9.14134117e-02 1.79320238e-02 -4.91257564e-02 -1.91830301e-02 - -4.70085222e-01 -1.42412780e-01 8.66970933e-03 -4.46464286e-02 -4.73539656e-02 -4.30999603e-01 - 2.26474234e-01 6.82878309e-02 -3.51712925e-02 -9.52436820e-03 9.44835226e-02 1.74574611e-02 - 4.04264505e-03 1.34071159e-03 -7.61778157e-03 -6.44291741e-02 -1.21347611e-02 1.79839764e-02 - 3.12536899e+00 -1.50940944e-02 9.15211632e-02 -6.21130683e-02 -7.69616324e-02 -2.24201687e-01 - 5.21985815e-01 -8.16033294e-02 6.44049862e-02 2.40800483e-01 2.44261809e-01 4.41068047e-01 - 1.50531270e-03 -3.03301439e-03 2.42311440e-02 -1.58895514e-03 3.66026282e-01 -1.07176564e-02 - 1.61948811e-03 -1.22878854e-01 -1.42881909e-02 -4.50278047e-02 -9.14134117e-02 -1.50940944e-02 - 2.85906938e+00 + -4.21053952e-01 1.06775088e-01 -1.68009221e-02 -1.57317425e-01 2.28562627e-01 -2.86092168e-01 + 1.24287650e-01 -3.17216487e-02 -5.68126974e-02 -1.66587524e-01 -5.39878805e-01 -6.84696891e-03 + 3.46498170e-02 2.32846849e-01 -2.43553619e-01 -3.25982322e-03 -3.59587753e-03 -2.26143990e-02 + 5.54065119e-02 -1.88218797e-02 4.53201386e-04 8.96601188e-03 4.57605816e-02 1.06775088e-01 + 4.68778963e-01 -1.57441793e-03 -1.16976881e-02 1.37248655e-02 1.26132123e-01 8.14765805e-02 + 1.73742816e-02 6.25696037e-02 1.27780978e-02 1.03287546e-01 3.90968092e-02 3.04920886e-03 + 8.89194662e-02 -1.91887090e-01 8.34153006e-03 2.03118998e-02 3.03269865e-02 -6.19738026e-02 + 1.94596355e-02 6.18376482e-03 -2.45628782e-02 -3.10565342e-02 -1.68009221e-02 -1.57441793e-03 + 1.24799234e+00 -1.46867549e-02 1.65043301e-02 3.95914507e-03 1.39115968e-02 -1.78966248e-02 + 4.87417400e-03 6.62411911e-03 -2.12808952e-02 -5.95566434e-03 -1.07521400e-01 8.23838254e-03 + -1.24703454e-02 -7.09419725e-02 7.36291211e-03 -8.75299132e-03 -4.23833859e-02 -1.41501459e-01 + 1.96403647e-01 -9.59151507e-03 -3.84808162e-02 -1.57317425e-01 -1.16976881e-02 -1.46867549e-02 + 1.13208462e+00 1.51412581e-01 -5.28666294e-02 6.06204505e-02 -4.94501143e-03 -2.06171789e-02 + -4.60211280e-02 -1.91309219e-01 -4.39426817e-02 1.14067885e-02 -2.18824734e-02 -1.04597637e-01 + 7.52331835e-03 -1.74565709e-02 -6.28052867e-02 -9.80508252e-02 9.78558844e-03 -3.83484690e-02 + -2.35042611e-01 -1.12100844e-01 2.28562627e-01 1.37248655e-02 1.65043301e-02 1.51412581e-01 + 1.03288484e+00 1.70125956e-01 -1.57496816e-02 3.10891762e-02 4.93808937e-02 1.59182499e-01 + 2.69853141e-01 5.17221689e-02 -2.03585118e-02 -1.35330928e-01 3.10536052e-02 -9.16096281e-03 + -6.44317451e-02 -5.02357957e-04 1.12279478e-01 -2.67292253e-02 3.33701684e-02 -7.12063902e-02 + 2.60992907e-01 -2.86092168e-01 1.26132123e-01 3.95914507e-03 -5.28666294e-02 1.70125956e-01 + -4.26558689e-01 1.03579491e-01 -6.58393082e-02 -1.67851202e-01 -2.21278367e-01 -5.46832306e-01 + -9.51956732e-03 8.51962800e-02 2.41154688e-01 2.26960840e-01 2.35554414e-03 -1.15176205e-03 + 2.55997338e-02 5.12694549e-02 -2.82635172e-02 -2.10069965e-02 4.33485467e-03 -4.08016647e-02 + 1.24287650e-01 8.14765805e-02 1.39115968e-02 6.06204505e-02 -1.57496816e-02 1.03579491e-01 + 4.66323681e-01 -5.37882555e-03 -1.45973975e-02 -1.57479012e-02 9.81465945e-02 3.74770475e-02 + 4.42134955e-02 9.70930914e-02 1.87641076e-01 2.35838950e-03 2.15674912e-02 -3.06284189e-02 + -6.14162147e-02 2.72430452e-02 2.24563666e-02 -2.23232143e-02 3.22024931e-02 -3.17216487e-02 + 1.73742816e-02 -1.78966248e-02 -4.94501143e-03 3.10891762e-02 -6.58393082e-02 -5.37882555e-03 + 1.22741419e+00 -4.85210651e-02 -5.87946849e-02 -7.78709539e-02 -1.54023029e-02 -9.69094363e-02 + 3.74541940e-02 3.83645761e-02 -6.58811841e-02 2.06394769e-02 2.10576412e-02 -1.29264359e-01 + -1.20011995e-01 -1.50732222e-01 -2.36769828e-02 1.20400241e-01 -5.68126974e-02 6.25696037e-02 + 4.87417400e-03 -2.06171789e-02 4.93808937e-02 -1.67851202e-01 -1.45973975e-02 -4.85210651e-02 + 1.11704165e+00 -1.50205662e-01 -2.00458569e-01 -4.22413002e-02 3.42587974e-02 -1.74538451e-02 + 1.01179822e-01 2.04737682e-02 -1.69619830e-02 5.82880297e-02 -6.97809911e-02 3.80528715e-02 + 1.20105457e-01 -2.15499802e-01 1.22130904e-01 -1.66587524e-01 1.27780978e-02 6.62411911e-03 + -4.60211280e-02 1.59182499e-01 -2.21278367e-01 -1.57479012e-02 -5.87946849e-02 -1.50205662e-01 + 1.04860213e+00 -2.57051392e-01 -4.45005950e-02 4.62934989e-02 1.32139397e-01 1.01169644e-02 + 2.15069258e-02 5.99943199e-02 -1.39505266e-02 -6.72925157e-02 1.08608531e-01 8.14472110e-02 + 1.13237117e-01 2.20534024e-01 -5.39878805e-01 1.03287546e-01 -2.12808952e-02 -1.91309219e-01 + 2.69853141e-01 -5.46832306e-01 9.81465945e-02 -7.78709539e-02 -2.00458569e-01 -2.57051392e-01 + -8.52745903e-01 5.34452294e-02 3.24197829e-02 1.27813491e-01 -3.52571417e-03 -3.26375415e-03 + -1.31116146e-02 9.87003466e-04 8.32459382e-02 -3.06457843e-02 -1.91609068e-02 3.41439154e-02 + 7.52656348e-04 -6.84696891e-03 3.90968092e-02 -5.95566434e-03 -4.39426817e-02 5.17221689e-02 + -9.51956732e-03 3.74770475e-02 -1.54023029e-02 -4.22413002e-02 -4.45005950e-02 5.34452294e-02 + 3.81620781e-01 -1.04129054e-02 -4.14072225e-02 2.04260967e-03 2.48887490e-02 9.87335605e-02 + -4.30844983e-03 -4.42760566e-02 1.63168304e-02 9.83769154e-03 -1.75856462e-02 -1.51650720e-03 + 3.46498170e-02 3.04920886e-03 -1.07521400e-01 1.14067885e-02 -2.03585118e-02 8.51962800e-02 + 4.42134955e-02 -9.69094363e-02 3.42587974e-02 4.62934989e-02 3.24197829e-02 -1.04129054e-02 + -2.37384412e-01 -2.09400064e-02 -1.28994115e-02 6.66846421e-02 5.57257267e-03 3.35092088e-03 + 7.64262462e-03 7.45938663e-02 3.95264252e-03 -4.76218410e-03 1.21155720e-02 2.32846849e-01 + 8.89194662e-02 8.23838254e-03 -2.18824734e-02 -1.35330928e-01 2.41154688e-01 9.70930914e-02 + 3.74541940e-02 -1.74538451e-02 1.32139397e-01 1.27813491e-01 -4.14072225e-02 -2.09400064e-02 + -3.12626884e-01 5.86104094e-04 5.57397595e-03 8.70485968e-02 -8.09547302e-04 -9.05246322e-02 + 3.62567618e-02 1.22334965e-02 4.72417613e-02 -7.94477569e-04 -2.43553619e-01 -1.91887090e-01 + -1.24703454e-02 -1.04597637e-01 3.10536052e-02 2.26960840e-01 1.87641076e-01 3.83645761e-02 + 1.01179822e-01 1.01169644e-02 -3.52571417e-03 2.04260967e-03 -1.28994115e-02 5.86104094e-04 + -3.57569080e-01 3.34749749e-03 -8.23055691e-04 9.96152125e-02 7.78694529e-03 1.21041637e-02 + 4.54828899e-02 8.72873057e-03 1.83013141e-01 -3.25982322e-03 8.34153006e-03 -7.09419725e-02 + 7.52331835e-03 -9.16096281e-03 2.35554414e-03 2.35838950e-03 -6.58811841e-02 2.04737682e-02 + 2.15069258e-02 -3.26375415e-03 2.48887490e-02 6.66846421e-02 5.57397595e-03 3.34749749e-03 + 4.37769064e-01 -1.36059619e-02 -8.19752711e-03 3.17965882e-03 -1.13642062e-02 -2.20712634e-03 + 2.02132252e-03 -5.35882821e-03 -3.59587753e-03 2.03118998e-02 7.36291211e-03 -1.74565709e-02 + -6.44317451e-02 -1.15176205e-03 2.15674912e-02 2.06394769e-02 -1.69619830e-02 5.99943199e-02 + -1.31116146e-02 9.87335605e-02 5.57257267e-03 8.70485968e-02 -8.23055691e-04 -1.36059619e-02 + 3.88183060e-01 1.53799793e-03 2.84450319e-02 -1.09118564e-02 -5.34451325e-03 6.70355794e-04 + 8.09744056e-04 -2.26143990e-02 3.03269865e-02 -8.75299132e-03 -6.28052867e-02 -5.02357957e-04 + 2.55997338e-02 -3.06284189e-02 2.10576412e-02 5.82880297e-02 -1.39505266e-02 9.87003466e-04 + -4.30844983e-03 3.35092088e-03 -8.09547302e-04 9.96152125e-02 -8.19752711e-03 1.53799793e-03 + 3.58185633e-01 -3.93138515e-03 -5.36427508e-03 -1.49922516e-02 -3.80889078e-03 -6.14394269e-02 + 5.54065119e-02 -6.19738026e-02 -4.23833859e-02 -9.80508252e-02 1.12279478e-01 5.12694549e-02 + -6.14162147e-02 -1.29264359e-01 -6.97809911e-02 -6.72925157e-02 8.32459382e-02 -4.42760566e-02 + 7.64262462e-03 -9.05246322e-02 7.78694529e-03 3.17965882e-03 2.84450319e-02 -3.93138515e-03 + 1.59945728e+00 8.49941848e-03 3.63868892e-03 -3.22145871e-02 -7.14409545e-03 -1.88218797e-02 + 1.94596355e-02 -1.41501459e-01 9.78558844e-03 -2.67292253e-02 -2.82635172e-02 2.72430452e-02 + -1.20011995e-01 3.80528715e-02 1.08608531e-01 -3.06457843e-02 1.63168304e-02 7.45938663e-02 + 3.62567618e-02 1.21041637e-02 -1.13642062e-02 -1.09118564e-02 -5.36427508e-03 8.49941848e-03 + 1.62960122e+00 -6.97213581e-03 -6.06738053e-03 -2.25139023e-02 4.53201386e-04 6.18376482e-03 + 1.96403647e-01 -3.83484690e-02 3.33701684e-02 -2.10069965e-02 2.24563666e-02 -1.50732222e-01 + 1.20105457e-01 8.14472110e-02 -1.91609068e-02 9.83769154e-03 3.95264252e-03 1.22334965e-02 + 4.54828899e-02 -2.20712634e-03 -5.34451325e-03 -1.49922516e-02 3.63868892e-03 -6.97213581e-03 + 1.59830358e+00 8.99198820e-03 -4.57067058e-02 8.96601188e-03 -2.45628782e-02 -9.59151507e-03 + -2.35042611e-01 -7.12063902e-02 4.33485467e-03 -2.23232143e-02 -2.36769828e-02 -2.15499802e-01 + 1.13237117e-01 3.41439154e-02 -1.75856462e-02 -4.76218410e-03 4.72417613e-02 8.72873057e-03 + 2.02132252e-03 6.70355794e-04 -3.80889078e-03 -3.22145871e-02 -6.06738053e-03 8.99198820e-03 + 1.56268450e+00 -7.54704722e-03 4.57605816e-02 -3.10565342e-02 -3.84808162e-02 -1.12100844e-01 + 2.60992907e-01 -4.08016647e-02 3.22024931e-02 1.20400241e-01 1.22130904e-01 2.20534024e-01 + 7.52656348e-04 -1.51650720e-03 1.21155720e-02 -7.94477569e-04 1.83013141e-01 -5.35882821e-03 + 8.09744056e-04 -6.14394269e-02 -7.14409545e-03 -2.25139023e-02 -4.57067058e-02 -7.54704722e-03 + 1.42953469e+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 445b7d58f8d..42a3be65d75 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 - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 - 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 - -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 - -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 - -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 - -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 - 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 - 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 - 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 - -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 - -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 - 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 - 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 - -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 - -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 - 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 - 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 - -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 - 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 - 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 - 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 - -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 - -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 - 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 - -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 - -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 - 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 - -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 - 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 - -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 - 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 - -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 - -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 -4.05397975e-05 -1.18960326e-04 - -6.06345144e-04 5.27778316e-05 7.81662817e-04 -3.57182818e-04 -1.54549695e-04 7.53587456e-05 - 2.40887746e-05 1.84789083e-03 1.42369135e-03 -5.18116647e-05 -1.27553282e-04 1.08735999e-04 - -1.62896982e-03 -1.38080932e-03 1.78789433e-05 1.46308569e-04 9.65159816e-05 3.12831896e-05 - -8.69591639e-05 2.42989359e-04 -1.35230180e-05 2.24871509e-03 -1.30874299e-05 5.27778316e-05 - -3.79019608e-04 -1.27242112e-04 -1.94073358e-04 -4.33793272e-04 -1.54117619e-04 -1.79992794e-03 - 2.75341536e-03 6.63247569e-04 -7.46808290e-05 -2.84217179e-05 -2.26761593e-04 2.38699965e-03 - 3.33506511e-04 3.00822298e-04 -1.48728519e-04 1.95088303e-04 1.75141762e-03 -1.07247375e-03 - 9.54997836e-05 -1.66664666e-03 1.71581618e-04 1.95942523e-04 7.81662817e-04 -1.27242112e-04 - -5.88627411e-04 8.54510996e-04 -2.89432341e-04 -5.24942201e-04 -2.73772524e-04 -4.52073594e-04 - 2.20553361e-04 2.18067883e-04 -2.61293083e-04 -3.08497239e-04 -1.34201368e-03 -6.12806701e-04 - 2.01309516e-04 -3.56662803e-04 2.11139203e-04 -5.52685598e-04 5.14077802e-04 1.09138808e-03 - -3.24481106e-05 2.66907522e-04 -9.74404173e-05 -3.57182818e-04 -1.94073358e-04 8.54510996e-04 - 1.25682163e-03 -3.89499039e-04 4.78108647e-04 -9.56639530e-04 4.07871413e-04 8.23578297e-04 - -8.73270929e-04 4.81255708e-04 2.01147715e-04 -1.60643312e-03 -1.05075443e-03 8.80835967e-04 - -2.30021977e-04 -3.63635539e-04 -4.37464862e-04 1.89341367e-04 1.72195202e-04 5.25573118e-04 - 8.85356707e-04 -7.49881215e-05 -1.54549695e-04 -4.33793272e-04 -2.89432341e-04 -3.89499039e-04 - -2.37112515e-03 -5.15360701e-04 -1.20550576e-03 1.43137381e-03 3.58777368e-04 -5.57969648e-04 - -9.33661463e-04 -1.30198784e-03 1.01382835e-03 -3.24643167e-05 -9.65086570e-05 -1.02634361e-03 - 1.41676091e-03 1.06022860e-03 1.97742222e-05 -7.57142452e-04 -1.88659888e-03 2.23424203e-04 - 5.55136968e-07 7.53587456e-05 -1.54117619e-04 -5.24942201e-04 4.78108647e-04 -5.15360701e-04 - 2.76519524e-03 -4.59410571e-04 4.10885575e-03 3.75990027e-03 3.20285418e-04 4.67067072e-04 - -2.82691276e-04 -3.99355953e-03 -3.77203641e-03 -4.10402146e-04 -3.50951237e-04 -3.12986333e-04 - 1.26280909e-05 -5.93739376e-05 2.89724169e-04 1.21499755e-04 3.60025084e-03 -1.83179620e-04 - 2.40887746e-05 -1.79992794e-03 -2.73772524e-04 -9.56639530e-04 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-5.24959649e-04 -8.14720129e-04 -4.22201782e-03 + 8.99890333e-04 7.28674124e-04 2.22588651e-03 1.53382942e-03 -3.30791971e-04 -9.63011965e-04 + -8.14484910e-04 1.19349982e-03 -6.71006838e-04 -8.03216562e-04 5.06914175e-04 -1.99677976e-03 + 1.07419443e-03 9.25155729e-04 5.11889312e-05 2.11299684e-04 -2.90822689e-05 -1.82876048e-03 + -1.67018286e-03 6.77291955e-05 1.90243994e-04 1.83976588e-04 3.00840408e-04 4.15653954e-04 + 2.71585323e-04 5.38458205e-04 1.29720191e-03 -1.07624088e-04 -1.42576803e-04 -6.90404662e-04 + 1.66753255e-04 -3.06403350e-04 -5.25377217e-04 -1.62321584e-05 -1.88601821e-03 -2.84546305e-04 + 5.83696639e-05 -3.57364135e-05 -1.62353053e-04 2.25285979e-04 -2.18474857e-04 6.77291955e-05 + -1.26012524e-03 2.73518739e-04 -1.86401048e-04 -5.41597504e-04 -1.26874011e-04 -4.18988878e-04 + 2.12600925e-04 -6.41229370e-05 1.34538861e-04 -3.82806266e-05 8.93947165e-06 1.50411149e-04 + 1.00654758e-04 4.40417983e-04 -4.82543285e-05 -2.05201073e-04 -6.73704029e-04 2.16204068e-04 + -2.74454960e-05 -4.00366928e-04 6.87707305e-04 -5.24959649e-04 1.90243994e-04 2.73518739e-04 + 2.33154524e-04 -1.18963591e-03 -1.39510155e-03 -3.78524050e-04 1.49098748e-04 2.55165784e-04 + -3.50356343e-04 -3.91500208e-05 -3.86281034e-05 7.31542845e-05 -7.43642593e-05 -1.78331402e-04 + -1.15010989e-04 -5.13171805e-04 -1.75475618e-04 -1.08605791e-03 2.85137345e-05 -1.10865726e-04 + -6.23096276e-04 4.57981354e-04 -8.14720129e-04 1.83976588e-04 -1.86401048e-04 -1.18963591e-03 + -1.58818239e-04 -1.78615156e-03 -2.89580861e-04 9.40596679e-05 2.66447852e-04 -2.16876444e-04 + 1.10966681e-05 8.15489551e-05 4.82579908e-05 9.75441514e-05 1.05569601e-04 -1.81817770e-04 + 7.08380457e-04 -1.56493166e-04 -4.15377404e-03 3.49797043e-04 -1.47321092e-04 -1.32082106e-03 + 1.85950696e-03 -4.22201782e-03 3.00840408e-04 -5.41597504e-04 -1.39510155e-03 -1.78615156e-03 + -6.34578404e-03 -2.83852176e-04 3.20440793e-04 1.26176853e-03 -3.06390129e-05 -1.98906062e-04 + -7.81926760e-04 1.56415948e-05 8.75708808e-04 -2.76342799e-04 -2.18732431e-04 5.30114298e-04 + 6.31404546e-06 9.34338858e-04 4.38960294e-04 -6.07659649e-05 -3.56019858e-04 2.96578397e-04 + 8.99890333e-04 4.15653954e-04 -1.26874011e-04 -3.78524050e-04 -2.89580861e-04 -2.83852176e-04 + -9.35125779e-04 -2.51781868e-04 -9.96628264e-04 3.66640116e-05 7.18900258e-05 2.97756606e-04 + -4.34795820e-05 -5.36236875e-04 2.57038901e-04 9.46706837e-05 9.88711110e-06 -2.96869688e-05 + 3.73580537e-04 -1.87108180e-05 -4.12588843e-04 1.98552428e-04 -5.43004024e-05 7.28674124e-04 + 2.71585323e-04 -4.18988878e-04 1.49098748e-04 9.40596679e-05 3.20440793e-04 -2.51781868e-04 + -9.04069391e-04 -2.90054587e-04 -3.48244475e-05 -2.98070105e-05 1.22619168e-04 1.21494679e-04 + 4.77498918e-05 5.45694041e-04 8.60976012e-05 -3.78571226e-04 1.44862085e-04 2.12185537e-03 + 4.53569342e-04 1.37696822e-04 1.93364522e-04 -2.84927062e-04 2.22588651e-03 5.38458205e-04 + 2.12600925e-04 2.55165784e-04 2.66447852e-04 1.26176853e-03 -9.96628264e-04 -2.90054587e-04 + -1.94197743e-03 -3.90029049e-05 1.24022452e-04 4.12405997e-04 -6.76150902e-06 -8.33323328e-04 + -1.62240553e-05 2.62786559e-04 -9.43299438e-04 6.07498777e-05 -1.65668419e-03 -1.31151918e-03 + 9.74091486e-05 3.06954162e-04 -2.75892133e-04 1.53382942e-03 1.29720191e-03 -6.41229370e-05 + -3.50356343e-04 -2.16876444e-04 -3.06390129e-05 3.66640116e-05 -3.48244475e-05 -3.90029049e-05 + -1.06590261e-03 1.18071295e-04 -2.02698988e-05 1.12435754e-03 8.57908088e-05 1.33453761e-04 + 4.42678353e-04 1.11712101e-04 1.80012542e-03 -1.54036691e-04 3.53099294e-05 1.29260252e-04 + -6.05962455e-05 -2.35036984e-05 -3.30791971e-04 -1.07624088e-04 1.34538861e-04 -3.91500208e-05 + 1.10966681e-05 -1.98906062e-04 7.18900258e-05 -2.98070105e-05 1.24022452e-04 1.18071295e-04 + -7.64795130e-05 -5.94801628e-05 -6.54371496e-06 9.79712616e-05 -4.87202087e-05 -3.74940608e-05 + 2.77568484e-07 -9.15898099e-05 -9.71467939e-04 -1.47999591e-04 -5.96332633e-05 -6.35117588e-05 + -5.44867542e-05 -9.63011965e-04 -1.42576803e-04 -3.82806266e-05 -3.86281034e-05 8.15489551e-05 + -7.81926760e-04 2.97756606e-04 1.22619168e-04 4.12405997e-04 -2.02698988e-05 -5.94801628e-05 + -3.03172572e-04 2.63889158e-05 3.90831408e-04 -1.78591409e-04 -7.72748477e-05 3.76793728e-05 + 1.20443873e-05 9.23945417e-04 7.11845673e-04 -2.59058324e-05 -6.37766409e-05 5.43679993e-05 + -8.14484910e-04 -6.90404662e-04 8.93947165e-06 7.31542845e-05 4.82579908e-05 1.56415948e-05 + -4.34795820e-05 1.21494679e-04 -6.76150902e-06 1.12435754e-03 -6.54371496e-06 2.63889158e-05 + -1.89509804e-04 -6.36210560e-05 -9.70366792e-05 -2.16896636e-04 -7.70588095e-05 -8.99963968e-04 + 1.37670768e-03 3.31623784e-04 -3.73404145e-05 -1.42108589e-05 -1.13380797e-04 1.19349982e-03 + 1.66753255e-04 1.50411149e-04 -7.43642593e-05 9.75441514e-05 8.75708808e-04 -5.36236875e-04 + 4.77498918e-05 -8.33323328e-04 8.57908088e-05 9.79712616e-05 3.90831408e-04 -6.36210560e-05 + -2.94313705e-04 4.27255498e-04 -1.44716171e-04 -2.62471101e-04 -1.36886262e-04 -2.26036797e-04 + 1.10276681e-04 1.09033941e-04 -1.30646542e-04 -1.54248620e-04 -6.71006838e-04 -3.06403350e-04 + 1.00654758e-04 -1.78331402e-04 1.05569601e-04 -2.76342799e-04 2.57038901e-04 5.45694041e-04 + -1.62240553e-05 1.33453761e-04 -4.87202087e-05 -1.78591409e-04 -9.70366792e-05 4.27255498e-04 + 6.28410815e-04 -1.94749519e-04 2.39054324e-04 -4.78319765e-04 2.03935707e-04 4.11789149e-04 + -4.36635464e-04 2.40627854e-04 1.00573858e-04 -8.03216562e-04 -5.25377217e-04 4.40417983e-04 + -1.15010989e-04 -1.81817770e-04 -2.18732431e-04 9.46706837e-05 8.60976012e-05 2.62786559e-04 + 4.42678353e-04 -3.74940608e-05 -7.72748477e-05 -2.16896636e-04 -1.44716171e-04 -1.94749519e-04 + -1.18556257e-03 -2.57680351e-04 -6.02752881e-04 7.15686903e-04 1.79388684e-04 -2.78984824e-04 + -4.66830732e-04 -6.50993918e-04 5.06914175e-04 -1.62321584e-05 -4.82543285e-05 -5.13171805e-04 + 7.08380457e-04 5.30114298e-04 9.88711110e-06 -3.78571226e-04 -9.43299438e-04 1.11712101e-04 + 2.77568484e-07 3.76793728e-05 -7.70588095e-05 -2.62471101e-04 2.39054324e-04 -2.57680351e-04 + 1.38259762e-03 -2.29705286e-04 2.05442788e-03 1.87995013e-03 1.60142709e-04 2.33533536e-04 + -1.41345638e-04 -1.99677976e-03 -1.88601821e-03 -2.05201073e-04 -1.75475618e-04 -1.56493166e-04 + 6.31404546e-06 -2.96869688e-05 1.44862085e-04 6.07498777e-05 1.80012542e-03 -9.15898099e-05 + 1.20443873e-05 -8.99963968e-04 -1.36886262e-04 -4.78319765e-04 -6.02752881e-04 -2.29705286e-04 + -3.54699215e-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 0e043b92b4c..4221fc048ab 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 - -8.42107904e-01 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2.04737682e-02 + 2.15069258e-02 -3.26375415e-03 2.48887490e-02 6.66846421e-02 5.57397595e-03 3.34749749e-03 + 4.37769064e-01 -1.36059619e-02 -8.19752711e-03 3.17965882e-03 -1.13642062e-02 -2.20712634e-03 + 2.02132252e-03 -5.35882821e-03 -3.59587753e-03 2.03118998e-02 7.36291211e-03 -1.74565709e-02 + -6.44317451e-02 -1.15176205e-03 2.15674912e-02 2.06394769e-02 -1.69619830e-02 5.99943199e-02 + -1.31116146e-02 9.87335605e-02 5.57257267e-03 8.70485968e-02 -8.23055691e-04 -1.36059619e-02 + 3.88183060e-01 1.53799793e-03 2.84450319e-02 -1.09118564e-02 -5.34451325e-03 6.70355794e-04 + 8.09744056e-04 -2.26143990e-02 3.03269865e-02 -8.75299132e-03 -6.28052867e-02 -5.02357957e-04 + 2.55997338e-02 -3.06284189e-02 2.10576412e-02 5.82880297e-02 -1.39505266e-02 9.87003466e-04 + -4.30844983e-03 3.35092088e-03 -8.09547302e-04 9.96152125e-02 -8.19752711e-03 1.53799793e-03 + 3.58185633e-01 -3.93138515e-03 -5.36427508e-03 -1.49922516e-02 -3.80889078e-03 -6.14394269e-02 + 5.54065119e-02 -6.19738026e-02 -4.23833859e-02 -9.80508252e-02 1.12279478e-01 5.12694549e-02 + -6.14162147e-02 -1.29264359e-01 -6.97809911e-02 -6.72925157e-02 8.32459382e-02 -4.42760566e-02 + 7.64262462e-03 -9.05246322e-02 7.78694529e-03 3.17965882e-03 2.84450319e-02 -3.93138515e-03 + 1.59945728e+00 8.49941848e-03 3.63868892e-03 -3.22145871e-02 -7.14409545e-03 -1.88218797e-02 + 1.94596355e-02 -1.41501459e-01 9.78558844e-03 -2.67292253e-02 -2.82635172e-02 2.72430452e-02 + -1.20011995e-01 3.80528715e-02 1.08608531e-01 -3.06457843e-02 1.63168304e-02 7.45938663e-02 + 3.62567618e-02 1.21041637e-02 -1.13642062e-02 -1.09118564e-02 -5.36427508e-03 8.49941848e-03 + 1.62960122e+00 -6.97213581e-03 -6.06738053e-03 -2.25139023e-02 4.53201386e-04 6.18376482e-03 + 1.96403647e-01 -3.83484690e-02 3.33701684e-02 -2.10069965e-02 2.24563666e-02 -1.50732222e-01 + 1.20105457e-01 8.14472110e-02 -1.91609068e-02 9.83769154e-03 3.95264252e-03 1.22334965e-02 + 4.54828899e-02 -2.20712634e-03 -5.34451325e-03 -1.49922516e-02 3.63868892e-03 -6.97213581e-03 + 1.59830358e+00 8.99198820e-03 -4.57067058e-02 8.96601188e-03 -2.45628782e-02 -9.59151507e-03 + -2.35042611e-01 -7.12063902e-02 4.33485467e-03 -2.23232143e-02 -2.36769828e-02 -2.15499802e-01 + 1.13237117e-01 3.41439154e-02 -1.75856462e-02 -4.76218410e-03 4.72417613e-02 8.72873057e-03 + 2.02132252e-03 6.70355794e-04 -3.80889078e-03 -3.22145871e-02 -6.06738053e-03 8.99198820e-03 + 1.56268450e+00 -7.54704722e-03 4.57605816e-02 -3.10565342e-02 -3.84808162e-02 -1.12100844e-01 + 2.60992907e-01 -4.08016647e-02 3.22024931e-02 1.20400241e-01 1.22130904e-01 2.20534024e-01 + 7.52656348e-04 -1.51650720e-03 1.21155720e-02 -7.94477569e-04 1.83013141e-01 -5.35882821e-03 + 8.09744056e-04 -6.14394269e-02 -7.14409545e-03 -2.25139023e-02 -4.57067058e-02 -7.54704722e-03 + 1.42953469e+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 445b7d58f8d..42a3be65d75 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 - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 - 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 - -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 - -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 - -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 - -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 - 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 - 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 - 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 - -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 - -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 - 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 - 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 - -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 - -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 - 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 - 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 - -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 - 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 - 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 - 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 - -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 - -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 - 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 - -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 - -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 - 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 - -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 - 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 - -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 - 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 - -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 - -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 -4.05397975e-05 -1.18960326e-04 - -6.06345144e-04 5.27778316e-05 7.81662817e-04 -3.57182818e-04 -1.54549695e-04 7.53587456e-05 - 2.40887746e-05 1.84789083e-03 1.42369135e-03 -5.18116647e-05 -1.27553282e-04 1.08735999e-04 - -1.62896982e-03 -1.38080932e-03 1.78789433e-05 1.46308569e-04 9.65159816e-05 3.12831896e-05 - -8.69591639e-05 2.42989359e-04 -1.35230180e-05 2.24871509e-03 -1.30874299e-05 5.27778316e-05 - -3.79019608e-04 -1.27242112e-04 -1.94073358e-04 -4.33793272e-04 -1.54117619e-04 -1.79992794e-03 - 2.75341536e-03 6.63247569e-04 -7.46808290e-05 -2.84217179e-05 -2.26761593e-04 2.38699965e-03 - 3.33506511e-04 3.00822298e-04 -1.48728519e-04 1.95088303e-04 1.75141762e-03 -1.07247375e-03 - 9.54997836e-05 -1.66664666e-03 1.71581618e-04 1.95942523e-04 7.81662817e-04 -1.27242112e-04 - -5.88627411e-04 8.54510996e-04 -2.89432341e-04 -5.24942201e-04 -2.73772524e-04 -4.52073594e-04 - 2.20553361e-04 2.18067883e-04 -2.61293083e-04 -3.08497239e-04 -1.34201368e-03 -6.12806701e-04 - 2.01309516e-04 -3.56662803e-04 2.11139203e-04 -5.52685598e-04 5.14077802e-04 1.09138808e-03 - -3.24481106e-05 2.66907522e-04 -9.74404173e-05 -3.57182818e-04 -1.94073358e-04 8.54510996e-04 - 1.25682163e-03 -3.89499039e-04 4.78108647e-04 -9.56639530e-04 4.07871413e-04 8.23578297e-04 - -8.73270929e-04 4.81255708e-04 2.01147715e-04 -1.60643312e-03 -1.05075443e-03 8.80835967e-04 - -2.30021977e-04 -3.63635539e-04 -4.37464862e-04 1.89341367e-04 1.72195202e-04 5.25573118e-04 - 8.85356707e-04 -7.49881215e-05 -1.54549695e-04 -4.33793272e-04 -2.89432341e-04 -3.89499039e-04 - -2.37112515e-03 -5.15360701e-04 -1.20550576e-03 1.43137381e-03 3.58777368e-04 -5.57969648e-04 - -9.33661463e-04 -1.30198784e-03 1.01382835e-03 -3.24643167e-05 -9.65086570e-05 -1.02634361e-03 - 1.41676091e-03 1.06022860e-03 1.97742222e-05 -7.57142452e-04 -1.88659888e-03 2.23424203e-04 - 5.55136968e-07 7.53587456e-05 -1.54117619e-04 -5.24942201e-04 4.78108647e-04 -5.15360701e-04 - 2.76519524e-03 -4.59410571e-04 4.10885575e-03 3.75990027e-03 3.20285418e-04 4.67067072e-04 - -2.82691276e-04 -3.99355953e-03 -3.77203641e-03 -4.10402146e-04 -3.50951237e-04 -3.12986333e-04 - 1.26280909e-05 -5.93739376e-05 2.89724169e-04 1.21499755e-04 3.60025084e-03 -1.83179620e-04 - 2.40887746e-05 -1.79992794e-03 -2.73772524e-04 -9.56639530e-04 -1.20550576e-03 -4.59410571e-04 - -7.09398430e-03 + -5.86133699e-03 -1.81069925e-03 -3.78829308e-05 -4.71813951e-04 8.07597602e-04 -2.44063481e-03 + 1.07419443e-03 -2.84546305e-04 -6.73704029e-04 -1.08605791e-03 -4.15377404e-03 9.34338858e-04 + 3.73580537e-04 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-1.62353053e-04 -4.00366928e-04 + -6.23096276e-04 -1.32082106e-03 -3.56019858e-04 1.98552428e-04 1.93364522e-04 3.06954162e-04 + -6.05962455e-05 -6.35117588e-05 -6.37766409e-05 -1.42108589e-05 -1.30646542e-04 2.40627854e-04 + -4.66830732e-04 2.33533536e-04 8.07597602e-04 -2.25116571e-04 3.75144975e-04 1.05229839e-03 + -2.98185911e-04 1.14804929e-03 -2.90822689e-05 2.25285979e-04 6.87707305e-04 4.57981354e-04 + 1.85950696e-03 2.96578397e-04 -5.43004024e-05 -2.84927062e-04 -2.75892133e-04 -2.35036984e-05 + -5.44867542e-05 5.43679993e-05 -1.13380797e-04 -1.54248620e-04 1.00573858e-04 -6.50993918e-04 + -1.41345638e-04 -2.44063481e-03 1.08534949e-03 -4.55084594e-05 -6.38270265e-04 1.14804929e-03 + -5.89733499e-03 -1.82876048e-03 -2.18474857e-04 -5.24959649e-04 -8.14720129e-04 -4.22201782e-03 + 8.99890333e-04 7.28674124e-04 2.22588651e-03 1.53382942e-03 -3.30791971e-04 -9.63011965e-04 + -8.14484910e-04 1.19349982e-03 -6.71006838e-04 -8.03216562e-04 5.06914175e-04 -1.99677976e-03 + 1.07419443e-03 9.25155729e-04 5.11889312e-05 2.11299684e-04 -2.90822689e-05 -1.82876048e-03 + -1.67018286e-03 6.77291955e-05 1.90243994e-04 1.83976588e-04 3.00840408e-04 4.15653954e-04 + 2.71585323e-04 5.38458205e-04 1.29720191e-03 -1.07624088e-04 -1.42576803e-04 -6.90404662e-04 + 1.66753255e-04 -3.06403350e-04 -5.25377217e-04 -1.62321584e-05 -1.88601821e-03 -2.84546305e-04 + 5.83696639e-05 -3.57364135e-05 -1.62353053e-04 2.25285979e-04 -2.18474857e-04 6.77291955e-05 + -1.26012524e-03 2.73518739e-04 -1.86401048e-04 -5.41597504e-04 -1.26874011e-04 -4.18988878e-04 + 2.12600925e-04 -6.41229370e-05 1.34538861e-04 -3.82806266e-05 8.93947165e-06 1.50411149e-04 + 1.00654758e-04 4.40417983e-04 -4.82543285e-05 -2.05201073e-04 -6.73704029e-04 2.16204068e-04 + -2.74454960e-05 -4.00366928e-04 6.87707305e-04 -5.24959649e-04 1.90243994e-04 2.73518739e-04 + 2.33154524e-04 -1.18963591e-03 -1.39510155e-03 -3.78524050e-04 1.49098748e-04 2.55165784e-04 + -3.50356343e-04 -3.91500208e-05 -3.86281034e-05 7.31542845e-05 -7.43642593e-05 -1.78331402e-04 + -1.15010989e-04 -5.13171805e-04 -1.75475618e-04 -1.08605791e-03 2.85137345e-05 -1.10865726e-04 + -6.23096276e-04 4.57981354e-04 -8.14720129e-04 1.83976588e-04 -1.86401048e-04 -1.18963591e-03 + -1.58818239e-04 -1.78615156e-03 -2.89580861e-04 9.40596679e-05 2.66447852e-04 -2.16876444e-04 + 1.10966681e-05 8.15489551e-05 4.82579908e-05 9.75441514e-05 1.05569601e-04 -1.81817770e-04 + 7.08380457e-04 -1.56493166e-04 -4.15377404e-03 3.49797043e-04 -1.47321092e-04 -1.32082106e-03 + 1.85950696e-03 -4.22201782e-03 3.00840408e-04 -5.41597504e-04 -1.39510155e-03 -1.78615156e-03 + -6.34578404e-03 -2.83852176e-04 3.20440793e-04 1.26176853e-03 -3.06390129e-05 -1.98906062e-04 + -7.81926760e-04 1.56415948e-05 8.75708808e-04 -2.76342799e-04 -2.18732431e-04 5.30114298e-04 + 6.31404546e-06 9.34338858e-04 4.38960294e-04 -6.07659649e-05 -3.56019858e-04 2.96578397e-04 + 8.99890333e-04 4.15653954e-04 -1.26874011e-04 -3.78524050e-04 -2.89580861e-04 -2.83852176e-04 + -9.35125779e-04 -2.51781868e-04 -9.96628264e-04 3.66640116e-05 7.18900258e-05 2.97756606e-04 + -4.34795820e-05 -5.36236875e-04 2.57038901e-04 9.46706837e-05 9.88711110e-06 -2.96869688e-05 + 3.73580537e-04 -1.87108180e-05 -4.12588843e-04 1.98552428e-04 -5.43004024e-05 7.28674124e-04 + 2.71585323e-04 -4.18988878e-04 1.49098748e-04 9.40596679e-05 3.20440793e-04 -2.51781868e-04 + -9.04069391e-04 -2.90054587e-04 -3.48244475e-05 -2.98070105e-05 1.22619168e-04 1.21494679e-04 + 4.77498918e-05 5.45694041e-04 8.60976012e-05 -3.78571226e-04 1.44862085e-04 2.12185537e-03 + 4.53569342e-04 1.37696822e-04 1.93364522e-04 -2.84927062e-04 2.22588651e-03 5.38458205e-04 + 2.12600925e-04 2.55165784e-04 2.66447852e-04 1.26176853e-03 -9.96628264e-04 -2.90054587e-04 + -1.94197743e-03 -3.90029049e-05 1.24022452e-04 4.12405997e-04 -6.76150902e-06 -8.33323328e-04 + -1.62240553e-05 2.62786559e-04 -9.43299438e-04 6.07498777e-05 -1.65668419e-03 -1.31151918e-03 + 9.74091486e-05 3.06954162e-04 -2.75892133e-04 1.53382942e-03 1.29720191e-03 -6.41229370e-05 + -3.50356343e-04 -2.16876444e-04 -3.06390129e-05 3.66640116e-05 -3.48244475e-05 -3.90029049e-05 + -1.06590261e-03 1.18071295e-04 -2.02698988e-05 1.12435754e-03 8.57908088e-05 1.33453761e-04 + 4.42678353e-04 1.11712101e-04 1.80012542e-03 -1.54036691e-04 3.53099294e-05 1.29260252e-04 + -6.05962455e-05 -2.35036984e-05 -3.30791971e-04 -1.07624088e-04 1.34538861e-04 -3.91500208e-05 + 1.10966681e-05 -1.98906062e-04 7.18900258e-05 -2.98070105e-05 1.24022452e-04 1.18071295e-04 + -7.64795130e-05 -5.94801628e-05 -6.54371496e-06 9.79712616e-05 -4.87202087e-05 -3.74940608e-05 + 2.77568484e-07 -9.15898099e-05 -9.71467939e-04 -1.47999591e-04 -5.96332633e-05 -6.35117588e-05 + -5.44867542e-05 -9.63011965e-04 -1.42576803e-04 -3.82806266e-05 -3.86281034e-05 8.15489551e-05 + -7.81926760e-04 2.97756606e-04 1.22619168e-04 4.12405997e-04 -2.02698988e-05 -5.94801628e-05 + -3.03172572e-04 2.63889158e-05 3.90831408e-04 -1.78591409e-04 -7.72748477e-05 3.76793728e-05 + 1.20443873e-05 9.23945417e-04 7.11845673e-04 -2.59058324e-05 -6.37766409e-05 5.43679993e-05 + -8.14484910e-04 -6.90404662e-04 8.93947165e-06 7.31542845e-05 4.82579908e-05 1.56415948e-05 + -4.34795820e-05 1.21494679e-04 -6.76150902e-06 1.12435754e-03 -6.54371496e-06 2.63889158e-05 + -1.89509804e-04 -6.36210560e-05 -9.70366792e-05 -2.16896636e-04 -7.70588095e-05 -8.99963968e-04 + 1.37670768e-03 3.31623784e-04 -3.73404145e-05 -1.42108589e-05 -1.13380797e-04 1.19349982e-03 + 1.66753255e-04 1.50411149e-04 -7.43642593e-05 9.75441514e-05 8.75708808e-04 -5.36236875e-04 + 4.77498918e-05 -8.33323328e-04 8.57908088e-05 9.79712616e-05 3.90831408e-04 -6.36210560e-05 + -2.94313705e-04 4.27255498e-04 -1.44716171e-04 -2.62471101e-04 -1.36886262e-04 -2.26036797e-04 + 1.10276681e-04 1.09033941e-04 -1.30646542e-04 -1.54248620e-04 -6.71006838e-04 -3.06403350e-04 + 1.00654758e-04 -1.78331402e-04 1.05569601e-04 -2.76342799e-04 2.57038901e-04 5.45694041e-04 + -1.62240553e-05 1.33453761e-04 -4.87202087e-05 -1.78591409e-04 -9.70366792e-05 4.27255498e-04 + 6.28410815e-04 -1.94749519e-04 2.39054324e-04 -4.78319765e-04 2.03935707e-04 4.11789149e-04 + -4.36635464e-04 2.40627854e-04 1.00573858e-04 -8.03216562e-04 -5.25377217e-04 4.40417983e-04 + -1.15010989e-04 -1.81817770e-04 -2.18732431e-04 9.46706837e-05 8.60976012e-05 2.62786559e-04 + 4.42678353e-04 -3.74940608e-05 -7.72748477e-05 -2.16896636e-04 -1.44716171e-04 -1.94749519e-04 + -1.18556257e-03 -2.57680351e-04 -6.02752881e-04 7.15686903e-04 1.79388684e-04 -2.78984824e-04 + -4.66830732e-04 -6.50993918e-04 5.06914175e-04 -1.62321584e-05 -4.82543285e-05 -5.13171805e-04 + 7.08380457e-04 5.30114298e-04 9.88711110e-06 -3.78571226e-04 -9.43299438e-04 1.11712101e-04 + 2.77568484e-07 3.76793728e-05 -7.70588095e-05 -2.62471101e-04 2.39054324e-04 -2.57680351e-04 + 1.38259762e-03 -2.29705286e-04 2.05442788e-03 1.87995013e-03 1.60142709e-04 2.33533536e-04 + -1.41345638e-04 -1.99677976e-03 -1.88601821e-03 -2.05201073e-04 -1.75475618e-04 -1.56493166e-04 + 6.31404546e-06 -2.96869688e-05 1.44862085e-04 6.07498777e-05 1.80012542e-03 -9.15898099e-05 + 1.20443873e-05 -8.99963968e-04 -1.36886262e-04 -4.78319765e-04 -6.02752881e-04 -2.29705286e-04 + -3.54699215e-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 0e043b92b4c..4221fc048ab 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 - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 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8.49941848e-03 3.63868892e-03 -3.22145871e-02 -7.14409545e-03 -1.88218797e-02 + 1.94596355e-02 -1.41501459e-01 9.78558844e-03 -2.67292253e-02 -2.82635172e-02 2.72430452e-02 + -1.20011995e-01 3.80528715e-02 1.08608531e-01 -3.06457843e-02 1.63168304e-02 7.45938663e-02 + 3.62567618e-02 1.21041637e-02 -1.13642062e-02 -1.09118564e-02 -5.36427508e-03 8.49941848e-03 + 1.62960122e+00 -6.97213581e-03 -6.06738053e-03 -2.25139023e-02 4.53201386e-04 6.18376482e-03 + 1.96403647e-01 -3.83484690e-02 3.33701684e-02 -2.10069965e-02 2.24563666e-02 -1.50732222e-01 + 1.20105457e-01 8.14472110e-02 -1.91609068e-02 9.83769154e-03 3.95264252e-03 1.22334965e-02 + 4.54828899e-02 -2.20712634e-03 -5.34451325e-03 -1.49922516e-02 3.63868892e-03 -6.97213581e-03 + 1.59830358e+00 8.99198820e-03 -4.57067058e-02 8.96601188e-03 -2.45628782e-02 -9.59151507e-03 + -2.35042611e-01 -7.12063902e-02 4.33485467e-03 -2.23232143e-02 -2.36769828e-02 -2.15499802e-01 + 1.13237117e-01 3.41439154e-02 -1.75856462e-02 -4.76218410e-03 4.72417613e-02 8.72873057e-03 + 2.02132252e-03 6.70355794e-04 -3.80889078e-03 -3.22145871e-02 -6.06738053e-03 8.99198820e-03 + 1.56268450e+00 -7.54704722e-03 4.57605816e-02 -3.10565342e-02 -3.84808162e-02 -1.12100844e-01 + 2.60992907e-01 -4.08016647e-02 3.22024931e-02 1.20400241e-01 1.22130904e-01 2.20534024e-01 + 7.52656348e-04 -1.51650720e-03 1.21155720e-02 -7.94477569e-04 1.83013141e-01 -5.35882821e-03 + 8.09744056e-04 -6.14394269e-02 -7.14409545e-03 -2.25139023e-02 -4.57067058e-02 -7.54704722e-03 + 1.42953469e+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 445b7d58f8d..42a3be65d75 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 - -1.17226740e-02 -3.62139850e-03 -7.57658616e-05 -9.43627902e-04 1.61519520e-03 -4.88126962e-03 - 2.14838886e-03 -5.69092611e-04 -1.34740806e-03 -2.17211583e-03 -8.30754807e-03 1.86867772e-03 - 7.47161074e-04 4.24371075e-03 -3.31336838e-03 -3.08073383e-04 -1.94293588e-03 1.84789083e-03 - 2.75341536e-03 -4.52073594e-04 4.07871413e-04 1.43137381e-03 4.10885575e-03 -3.62139850e-03 - -3.31857643e-03 5.55124135e-05 3.97210123e-04 -4.50233142e-04 2.17069899e-03 1.85031146e-03 - 1.16739328e-04 4.32408136e-04 5.70274689e-05 6.99594086e-04 8.77920587e-04 -3.74216359e-05 - 9.07138684e-04 -2.62303837e-03 7.06198588e-05 -2.95999181e-04 1.42369135e-03 6.63247569e-04 - 2.20553361e-04 8.23578297e-04 3.58777368e-04 3.75990027e-03 -7.57658616e-05 5.55124135e-05 - -2.29579487e-03 1.05517608e-03 7.50289951e-04 -9.10169189e-05 1.02377862e-04 -7.14728269e-05 - -5.48909920e-05 -2.21731453e-04 -2.94642184e-04 -1.21531930e-04 -8.25177686e-04 2.75393644e-04 - 1.94818297e-04 2.58520504e-04 -1.19266527e-04 -5.18116647e-05 -7.46808290e-05 2.18067883e-04 - -8.73270929e-04 -5.57969648e-04 3.20285418e-04 -9.43627902e-04 3.97210123e-04 1.05517608e-03 - 6.27129594e-04 2.10459678e-03 -1.27654053e-03 4.22599368e-04 -3.24706105e-04 -8.00733857e-04 - -1.24619255e-03 -2.64164211e-03 -7.12039715e-04 3.97104856e-04 3.86729044e-04 6.13908324e-04 - -1.21192491e-04 -1.27023518e-04 -1.27553282e-04 -2.84217179e-05 -2.61293083e-04 4.81255708e-04 - -9.33661463e-04 4.67067072e-04 1.61519520e-03 -4.50233142e-04 7.50289951e-04 2.10459678e-03 - -5.96371822e-04 2.29609857e-03 -5.81645379e-05 4.50571959e-04 1.37541461e-03 9.15962708e-04 - 3.71901393e-03 5.93156794e-04 -1.08600805e-04 -5.69854124e-04 -5.51784265e-04 -4.70073968e-05 - -1.08973508e-04 1.08735999e-04 -2.26761593e-04 -3.08497239e-04 2.01147715e-04 -1.30198784e-03 - -2.82691276e-04 -4.88126962e-03 2.17069899e-03 -9.10169189e-05 -1.27654053e-03 2.29609857e-03 - -1.17946700e-02 -3.65752097e-03 -4.36949713e-04 -1.04991930e-03 -1.62944026e-03 -8.44403565e-03 - 1.79978067e-03 1.45734825e-03 4.45177303e-03 3.06765884e-03 -6.61583941e-04 -1.92602393e-03 - -1.62896982e-03 2.38699965e-03 -1.34201368e-03 -1.60643312e-03 1.01382835e-03 -3.99355953e-03 - 2.14838886e-03 1.85031146e-03 1.02377862e-04 4.22599368e-04 -5.81645379e-05 -3.65752097e-03 - -3.34036572e-03 1.35458391e-04 3.80487988e-04 3.67953176e-04 6.01680816e-04 8.31307908e-04 - 5.43170647e-04 1.07691641e-03 2.59440381e-03 -2.15248177e-04 -2.85153605e-04 -1.38080932e-03 - 3.33506511e-04 -6.12806701e-04 -1.05075443e-03 -3.24643167e-05 -3.77203641e-03 -5.69092611e-04 - 1.16739328e-04 -7.14728269e-05 -3.24706105e-04 4.50571959e-04 -4.36949713e-04 1.35458391e-04 - -2.52025047e-03 5.47037477e-04 -3.72802097e-04 -1.08319501e-03 -2.53748022e-04 -8.37977755e-04 - 4.25201851e-04 -1.28245874e-04 2.69077723e-04 -7.65612532e-05 1.78789433e-05 3.00822298e-04 - 2.01309516e-04 8.80835967e-04 -9.65086570e-05 -4.10402146e-04 -1.34740806e-03 4.32408136e-04 - -5.48909920e-05 -8.00733857e-04 1.37541461e-03 -1.04991930e-03 3.80487988e-04 5.47037477e-04 - 4.66309048e-04 -2.37927182e-03 -2.79020310e-03 -7.57048101e-04 2.98197496e-04 5.10331568e-04 - -7.00712687e-04 -7.83000417e-05 -7.72562067e-05 1.46308569e-04 -1.48728519e-04 -3.56662803e-04 - -2.30021977e-04 -1.02634361e-03 -3.50951237e-04 -2.17211583e-03 5.70274689e-05 -2.21731453e-04 - -1.24619255e-03 9.15962708e-04 -1.62944026e-03 3.67953176e-04 -3.72802097e-04 -2.37927182e-03 - -3.17636479e-04 -3.57230311e-03 -5.79161721e-04 1.88119336e-04 5.32895704e-04 -4.33752888e-04 - 2.21933361e-05 1.63097910e-04 9.65159816e-05 1.95088303e-04 2.11139203e-04 -3.63635539e-04 - 1.41676091e-03 -3.12986333e-04 -8.30754807e-03 6.99594086e-04 -2.94642184e-04 -2.64164211e-03 - 3.71901393e-03 -8.44403565e-03 6.01680816e-04 -1.08319501e-03 -2.79020310e-03 -3.57230311e-03 - -1.26915681e-02 -5.67704352e-04 6.40881586e-04 2.52353706e-03 -6.12780257e-05 -3.97812123e-04 - -1.56385352e-03 3.12831896e-05 1.75141762e-03 -5.52685598e-04 -4.37464862e-04 1.06022860e-03 - 1.26280909e-05 1.86867772e-03 8.77920587e-04 -1.21531930e-04 -7.12039715e-04 5.93156794e-04 - 1.79978067e-03 8.31307908e-04 -2.53748022e-04 -7.57048101e-04 -5.79161721e-04 -5.67704352e-04 - -1.87025156e-03 -5.03563736e-04 -1.99325653e-03 7.33280233e-05 1.43780052e-04 5.95513212e-04 - -8.69591639e-05 -1.07247375e-03 5.14077802e-04 1.89341367e-04 1.97742222e-05 -5.93739376e-05 - 7.47161074e-04 -3.74216359e-05 -8.25177686e-04 3.97104856e-04 -1.08600805e-04 1.45734825e-03 - 5.43170647e-04 -8.37977755e-04 2.98197496e-04 1.88119336e-04 6.40881586e-04 -5.03563736e-04 - -1.80813878e-03 -5.80109174e-04 -6.96488950e-05 -5.96140210e-05 2.45238335e-04 2.42989359e-04 - 9.54997836e-05 1.09138808e-03 1.72195202e-04 -7.57142452e-04 2.89724169e-04 4.24371075e-03 - 9.07138684e-04 2.75393644e-04 3.86729044e-04 -5.69854124e-04 4.45177303e-03 1.07691641e-03 - 4.25201851e-04 5.10331568e-04 5.32895704e-04 2.52353706e-03 -1.99325653e-03 -5.80109174e-04 - -3.88395486e-03 -7.80058099e-05 2.48044905e-04 8.24811995e-04 -1.35230180e-05 -1.66664666e-03 - -3.24481106e-05 5.25573118e-04 -1.88659888e-03 1.21499755e-04 -3.31336838e-03 -2.62303837e-03 - 1.94818297e-04 6.13908324e-04 -5.51784265e-04 3.06765884e-03 2.59440381e-03 -1.28245874e-04 - -7.00712687e-04 -4.33752888e-04 -6.12780257e-05 7.33280233e-05 -6.96488950e-05 -7.80058099e-05 - -2.13180521e-03 2.36142590e-04 -4.05397975e-05 2.24871509e-03 1.71581618e-04 2.66907522e-04 - 8.85356707e-04 2.23424203e-04 3.60025084e-03 -3.08073383e-04 7.06198588e-05 2.58520504e-04 - -1.21192491e-04 -4.70073968e-05 -6.61583941e-04 -2.15248177e-04 2.69077723e-04 -7.83000417e-05 - 2.21933361e-05 -3.97812123e-04 1.43780052e-04 -5.96140210e-05 2.48044905e-04 2.36142590e-04 - -1.52959026e-04 -1.18960326e-04 -1.30874299e-05 1.95942523e-04 -9.74404173e-05 -7.49881215e-05 - 5.55136968e-07 -1.83179620e-04 -1.94293588e-03 -2.95999181e-04 -1.19266527e-04 -1.27023518e-04 - -1.08973508e-04 -1.92602393e-03 -2.85153605e-04 -7.65612532e-05 -7.72562067e-05 1.63097910e-04 - -1.56385352e-03 5.95513212e-04 2.45238335e-04 8.24811995e-04 -4.05397975e-05 -1.18960326e-04 - -6.06345144e-04 5.27778316e-05 7.81662817e-04 -3.57182818e-04 -1.54549695e-04 7.53587456e-05 - 2.40887746e-05 1.84789083e-03 1.42369135e-03 -5.18116647e-05 -1.27553282e-04 1.08735999e-04 - -1.62896982e-03 -1.38080932e-03 1.78789433e-05 1.46308569e-04 9.65159816e-05 3.12831896e-05 - -8.69591639e-05 2.42989359e-04 -1.35230180e-05 2.24871509e-03 -1.30874299e-05 5.27778316e-05 - -3.79019608e-04 -1.27242112e-04 -1.94073358e-04 -4.33793272e-04 -1.54117619e-04 -1.79992794e-03 - 2.75341536e-03 6.63247569e-04 -7.46808290e-05 -2.84217179e-05 -2.26761593e-04 2.38699965e-03 - 3.33506511e-04 3.00822298e-04 -1.48728519e-04 1.95088303e-04 1.75141762e-03 -1.07247375e-03 - 9.54997836e-05 -1.66664666e-03 1.71581618e-04 1.95942523e-04 7.81662817e-04 -1.27242112e-04 - -5.88627411e-04 8.54510996e-04 -2.89432341e-04 -5.24942201e-04 -2.73772524e-04 -4.52073594e-04 - 2.20553361e-04 2.18067883e-04 -2.61293083e-04 -3.08497239e-04 -1.34201368e-03 -6.12806701e-04 - 2.01309516e-04 -3.56662803e-04 2.11139203e-04 -5.52685598e-04 5.14077802e-04 1.09138808e-03 - -3.24481106e-05 2.66907522e-04 -9.74404173e-05 -3.57182818e-04 -1.94073358e-04 8.54510996e-04 - 1.25682163e-03 -3.89499039e-04 4.78108647e-04 -9.56639530e-04 4.07871413e-04 8.23578297e-04 - -8.73270929e-04 4.81255708e-04 2.01147715e-04 -1.60643312e-03 -1.05075443e-03 8.80835967e-04 - -2.30021977e-04 -3.63635539e-04 -4.37464862e-04 1.89341367e-04 1.72195202e-04 5.25573118e-04 - 8.85356707e-04 -7.49881215e-05 -1.54549695e-04 -4.33793272e-04 -2.89432341e-04 -3.89499039e-04 - -2.37112515e-03 -5.15360701e-04 -1.20550576e-03 1.43137381e-03 3.58777368e-04 -5.57969648e-04 - -9.33661463e-04 -1.30198784e-03 1.01382835e-03 -3.24643167e-05 -9.65086570e-05 -1.02634361e-03 - 1.41676091e-03 1.06022860e-03 1.97742222e-05 -7.57142452e-04 -1.88659888e-03 2.23424203e-04 - 5.55136968e-07 7.53587456e-05 -1.54117619e-04 -5.24942201e-04 4.78108647e-04 -5.15360701e-04 - 2.76519524e-03 -4.59410571e-04 4.10885575e-03 3.75990027e-03 3.20285418e-04 4.67067072e-04 - -2.82691276e-04 -3.99355953e-03 -3.77203641e-03 -4.10402146e-04 -3.50951237e-04 -3.12986333e-04 - 1.26280909e-05 -5.93739376e-05 2.89724169e-04 1.21499755e-04 3.60025084e-03 -1.83179620e-04 - 2.40887746e-05 -1.79992794e-03 -2.73772524e-04 -9.56639530e-04 -1.20550576e-03 -4.59410571e-04 - -7.09398430e-03 + -5.86133699e-03 -1.81069925e-03 -3.78829308e-05 -4.71813951e-04 8.07597602e-04 -2.44063481e-03 + 1.07419443e-03 -2.84546305e-04 -6.73704029e-04 -1.08605791e-03 -4.15377404e-03 9.34338858e-04 + 3.73580537e-04 2.12185537e-03 -1.65668419e-03 -1.54036691e-04 -9.71467939e-04 9.23945417e-04 + 1.37670768e-03 -2.26036797e-04 2.03935707e-04 7.15686903e-04 2.05442788e-03 -1.81069925e-03 + -1.65928821e-03 2.77562067e-05 1.98605061e-04 -2.25116571e-04 1.08534949e-03 9.25155729e-04 + 5.83696639e-05 2.16204068e-04 2.85137345e-05 3.49797043e-04 4.38960294e-04 -1.87108180e-05 + 4.53569342e-04 -1.31151918e-03 3.53099294e-05 -1.47999591e-04 7.11845673e-04 3.31623784e-04 + 1.10276681e-04 4.11789149e-04 1.79388684e-04 1.87995013e-03 -3.78829308e-05 2.77562067e-05 + -1.14789744e-03 5.27588042e-04 3.75144975e-04 -4.55084594e-05 5.11889312e-05 -3.57364135e-05 + -2.74454960e-05 -1.10865726e-04 -1.47321092e-04 -6.07659649e-05 -4.12588843e-04 1.37696822e-04 + 9.74091486e-05 1.29260252e-04 -5.96332633e-05 -2.59058324e-05 -3.73404145e-05 1.09033941e-04 + -4.36635464e-04 -2.78984824e-04 1.60142709e-04 -4.71813951e-04 1.98605061e-04 5.27588042e-04 + 3.13564797e-04 1.05229839e-03 -6.38270265e-04 2.11299684e-04 -1.62353053e-04 -4.00366928e-04 + -6.23096276e-04 -1.32082106e-03 -3.56019858e-04 1.98552428e-04 1.93364522e-04 3.06954162e-04 + -6.05962455e-05 -6.35117588e-05 -6.37766409e-05 -1.42108589e-05 -1.30646542e-04 2.40627854e-04 + -4.66830732e-04 2.33533536e-04 8.07597602e-04 -2.25116571e-04 3.75144975e-04 1.05229839e-03 + -2.98185911e-04 1.14804929e-03 -2.90822689e-05 2.25285979e-04 6.87707305e-04 4.57981354e-04 + 1.85950696e-03 2.96578397e-04 -5.43004024e-05 -2.84927062e-04 -2.75892133e-04 -2.35036984e-05 + -5.44867542e-05 5.43679993e-05 -1.13380797e-04 -1.54248620e-04 1.00573858e-04 -6.50993918e-04 + -1.41345638e-04 -2.44063481e-03 1.08534949e-03 -4.55084594e-05 -6.38270265e-04 1.14804929e-03 + -5.89733499e-03 -1.82876048e-03 -2.18474857e-04 -5.24959649e-04 -8.14720129e-04 -4.22201782e-03 + 8.99890333e-04 7.28674124e-04 2.22588651e-03 1.53382942e-03 -3.30791971e-04 -9.63011965e-04 + -8.14484910e-04 1.19349982e-03 -6.71006838e-04 -8.03216562e-04 5.06914175e-04 -1.99677976e-03 + 1.07419443e-03 9.25155729e-04 5.11889312e-05 2.11299684e-04 -2.90822689e-05 -1.82876048e-03 + -1.67018286e-03 6.77291955e-05 1.90243994e-04 1.83976588e-04 3.00840408e-04 4.15653954e-04 + 2.71585323e-04 5.38458205e-04 1.29720191e-03 -1.07624088e-04 -1.42576803e-04 -6.90404662e-04 + 1.66753255e-04 -3.06403350e-04 -5.25377217e-04 -1.62321584e-05 -1.88601821e-03 -2.84546305e-04 + 5.83696639e-05 -3.57364135e-05 -1.62353053e-04 2.25285979e-04 -2.18474857e-04 6.77291955e-05 + -1.26012524e-03 2.73518739e-04 -1.86401048e-04 -5.41597504e-04 -1.26874011e-04 -4.18988878e-04 + 2.12600925e-04 -6.41229370e-05 1.34538861e-04 -3.82806266e-05 8.93947165e-06 1.50411149e-04 + 1.00654758e-04 4.40417983e-04 -4.82543285e-05 -2.05201073e-04 -6.73704029e-04 2.16204068e-04 + -2.74454960e-05 -4.00366928e-04 6.87707305e-04 -5.24959649e-04 1.90243994e-04 2.73518739e-04 + 2.33154524e-04 -1.18963591e-03 -1.39510155e-03 -3.78524050e-04 1.49098748e-04 2.55165784e-04 + -3.50356343e-04 -3.91500208e-05 -3.86281034e-05 7.31542845e-05 -7.43642593e-05 -1.78331402e-04 + -1.15010989e-04 -5.13171805e-04 -1.75475618e-04 -1.08605791e-03 2.85137345e-05 -1.10865726e-04 + -6.23096276e-04 4.57981354e-04 -8.14720129e-04 1.83976588e-04 -1.86401048e-04 -1.18963591e-03 + -1.58818239e-04 -1.78615156e-03 -2.89580861e-04 9.40596679e-05 2.66447852e-04 -2.16876444e-04 + 1.10966681e-05 8.15489551e-05 4.82579908e-05 9.75441514e-05 1.05569601e-04 -1.81817770e-04 + 7.08380457e-04 -1.56493166e-04 -4.15377404e-03 3.49797043e-04 -1.47321092e-04 -1.32082106e-03 + 1.85950696e-03 -4.22201782e-03 3.00840408e-04 -5.41597504e-04 -1.39510155e-03 -1.78615156e-03 + -6.34578404e-03 -2.83852176e-04 3.20440793e-04 1.26176853e-03 -3.06390129e-05 -1.98906062e-04 + -7.81926760e-04 1.56415948e-05 8.75708808e-04 -2.76342799e-04 -2.18732431e-04 5.30114298e-04 + 6.31404546e-06 9.34338858e-04 4.38960294e-04 -6.07659649e-05 -3.56019858e-04 2.96578397e-04 + 8.99890333e-04 4.15653954e-04 -1.26874011e-04 -3.78524050e-04 -2.89580861e-04 -2.83852176e-04 + -9.35125779e-04 -2.51781868e-04 -9.96628264e-04 3.66640116e-05 7.18900258e-05 2.97756606e-04 + -4.34795820e-05 -5.36236875e-04 2.57038901e-04 9.46706837e-05 9.88711110e-06 -2.96869688e-05 + 3.73580537e-04 -1.87108180e-05 -4.12588843e-04 1.98552428e-04 -5.43004024e-05 7.28674124e-04 + 2.71585323e-04 -4.18988878e-04 1.49098748e-04 9.40596679e-05 3.20440793e-04 -2.51781868e-04 + -9.04069391e-04 -2.90054587e-04 -3.48244475e-05 -2.98070105e-05 1.22619168e-04 1.21494679e-04 + 4.77498918e-05 5.45694041e-04 8.60976012e-05 -3.78571226e-04 1.44862085e-04 2.12185537e-03 + 4.53569342e-04 1.37696822e-04 1.93364522e-04 -2.84927062e-04 2.22588651e-03 5.38458205e-04 + 2.12600925e-04 2.55165784e-04 2.66447852e-04 1.26176853e-03 -9.96628264e-04 -2.90054587e-04 + -1.94197743e-03 -3.90029049e-05 1.24022452e-04 4.12405997e-04 -6.76150902e-06 -8.33323328e-04 + -1.62240553e-05 2.62786559e-04 -9.43299438e-04 6.07498777e-05 -1.65668419e-03 -1.31151918e-03 + 9.74091486e-05 3.06954162e-04 -2.75892133e-04 1.53382942e-03 1.29720191e-03 -6.41229370e-05 + -3.50356343e-04 -2.16876444e-04 -3.06390129e-05 3.66640116e-05 -3.48244475e-05 -3.90029049e-05 + -1.06590261e-03 1.18071295e-04 -2.02698988e-05 1.12435754e-03 8.57908088e-05 1.33453761e-04 + 4.42678353e-04 1.11712101e-04 1.80012542e-03 -1.54036691e-04 3.53099294e-05 1.29260252e-04 + -6.05962455e-05 -2.35036984e-05 -3.30791971e-04 -1.07624088e-04 1.34538861e-04 -3.91500208e-05 + 1.10966681e-05 -1.98906062e-04 7.18900258e-05 -2.98070105e-05 1.24022452e-04 1.18071295e-04 + -7.64795130e-05 -5.94801628e-05 -6.54371496e-06 9.79712616e-05 -4.87202087e-05 -3.74940608e-05 + 2.77568484e-07 -9.15898099e-05 -9.71467939e-04 -1.47999591e-04 -5.96332633e-05 -6.35117588e-05 + -5.44867542e-05 -9.63011965e-04 -1.42576803e-04 -3.82806266e-05 -3.86281034e-05 8.15489551e-05 + -7.81926760e-04 2.97756606e-04 1.22619168e-04 4.12405997e-04 -2.02698988e-05 -5.94801628e-05 + -3.03172572e-04 2.63889158e-05 3.90831408e-04 -1.78591409e-04 -7.72748477e-05 3.76793728e-05 + 1.20443873e-05 9.23945417e-04 7.11845673e-04 -2.59058324e-05 -6.37766409e-05 5.43679993e-05 + -8.14484910e-04 -6.90404662e-04 8.93947165e-06 7.31542845e-05 4.82579908e-05 1.56415948e-05 + -4.34795820e-05 1.21494679e-04 -6.76150902e-06 1.12435754e-03 -6.54371496e-06 2.63889158e-05 + -1.89509804e-04 -6.36210560e-05 -9.70366792e-05 -2.16896636e-04 -7.70588095e-05 -8.99963968e-04 + 1.37670768e-03 3.31623784e-04 -3.73404145e-05 -1.42108589e-05 -1.13380797e-04 1.19349982e-03 + 1.66753255e-04 1.50411149e-04 -7.43642593e-05 9.75441514e-05 8.75708808e-04 -5.36236875e-04 + 4.77498918e-05 -8.33323328e-04 8.57908088e-05 9.79712616e-05 3.90831408e-04 -6.36210560e-05 + -2.94313705e-04 4.27255498e-04 -1.44716171e-04 -2.62471101e-04 -1.36886262e-04 -2.26036797e-04 + 1.10276681e-04 1.09033941e-04 -1.30646542e-04 -1.54248620e-04 -6.71006838e-04 -3.06403350e-04 + 1.00654758e-04 -1.78331402e-04 1.05569601e-04 -2.76342799e-04 2.57038901e-04 5.45694041e-04 + -1.62240553e-05 1.33453761e-04 -4.87202087e-05 -1.78591409e-04 -9.70366792e-05 4.27255498e-04 + 6.28410815e-04 -1.94749519e-04 2.39054324e-04 -4.78319765e-04 2.03935707e-04 4.11789149e-04 + -4.36635464e-04 2.40627854e-04 1.00573858e-04 -8.03216562e-04 -5.25377217e-04 4.40417983e-04 + -1.15010989e-04 -1.81817770e-04 -2.18732431e-04 9.46706837e-05 8.60976012e-05 2.62786559e-04 + 4.42678353e-04 -3.74940608e-05 -7.72748477e-05 -2.16896636e-04 -1.44716171e-04 -1.94749519e-04 + -1.18556257e-03 -2.57680351e-04 -6.02752881e-04 7.15686903e-04 1.79388684e-04 -2.78984824e-04 + -4.66830732e-04 -6.50993918e-04 5.06914175e-04 -1.62321584e-05 -4.82543285e-05 -5.13171805e-04 + 7.08380457e-04 5.30114298e-04 9.88711110e-06 -3.78571226e-04 -9.43299438e-04 1.11712101e-04 + 2.77568484e-07 3.76793728e-05 -7.70588095e-05 -2.62471101e-04 2.39054324e-04 -2.57680351e-04 + 1.38259762e-03 -2.29705286e-04 2.05442788e-03 1.87995013e-03 1.60142709e-04 2.33533536e-04 + -1.41345638e-04 -1.99677976e-03 -1.88601821e-03 -2.05201073e-04 -1.75475618e-04 -1.56493166e-04 + 6.31404546e-06 -2.96869688e-05 1.44862085e-04 6.07498777e-05 1.80012542e-03 -9.15898099e-05 + 1.20443873e-05 -8.99963968e-04 -1.36886262e-04 -4.78319765e-04 -6.02752881e-04 -2.29705286e-04 + -3.54699215e-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 0e043b92b4c..4221fc048ab 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 - -8.42107904e-01 2.13550175e-01 -3.36018443e-02 -3.14634851e-01 4.57125255e-01 -5.72184336e-01 - 2.48575301e-01 -6.34432974e-02 -1.13625395e-01 -3.33175047e-01 -1.07975761e+00 -1.36939378e-02 - 6.92996341e-02 4.65693698e-01 -4.87107239e-01 -6.51964644e-03 -7.19175506e-03 -4.52287980e-02 - 1.10813024e-01 -3.76437594e-02 9.06402772e-04 1.79320238e-02 9.15211632e-02 2.13550175e-01 - 9.37557925e-01 -3.14883586e-03 -2.33953762e-02 2.74497309e-02 2.52264246e-01 1.62953161e-01 - 3.47485631e-02 1.25139207e-01 2.55561956e-02 2.06575092e-01 7.81936184e-02 6.09841771e-03 - 1.77838932e-01 -3.83774181e-01 1.66830601e-02 4.06237997e-02 6.06539730e-02 -1.23947605e-01 - 3.89192709e-02 1.23675296e-02 -4.91257564e-02 -6.21130683e-02 -3.36018443e-02 -3.14883586e-03 - 2.49598467e+00 -2.93735098e-02 3.30086601e-02 7.91829015e-03 2.78231936e-02 -3.57932496e-02 - 9.74834800e-03 1.32482382e-02 -4.25617904e-02 -1.19113287e-02 -2.15042800e-01 1.64767651e-02 - -2.49406909e-02 -1.41883945e-01 1.47258242e-02 -1.75059826e-02 -8.47667718e-02 -2.83002918e-01 - 3.92807294e-01 -1.91830301e-02 -7.69616324e-02 -3.14634851e-01 -2.33953762e-02 -2.93735098e-02 - 2.26416924e+00 3.02825162e-01 -1.05733259e-01 1.21240901e-01 -9.89002286e-03 -4.12343578e-02 - -9.20422560e-02 -3.82618437e-01 -8.78853635e-02 2.28135770e-02 -4.37649468e-02 -2.09195274e-01 - 1.50466367e-02 -3.49131417e-02 -1.25610573e-01 -1.96101650e-01 1.95711769e-02 -7.66969379e-02 - -4.70085222e-01 -2.24201687e-01 4.57125255e-01 2.74497309e-02 3.30086601e-02 3.02825162e-01 - 2.06576968e+00 3.40251911e-01 -3.14993633e-02 6.21783525e-02 9.87617873e-02 3.18364998e-01 - 5.39706282e-01 1.03444338e-01 -4.07170235e-02 -2.70661856e-01 6.21072104e-02 -1.83219256e-02 - -1.28863490e-01 -1.00471591e-03 2.24558957e-01 -5.34584506e-02 6.67403369e-02 -1.42412780e-01 - 5.21985815e-01 -5.72184336e-01 2.52264246e-01 7.91829015e-03 -1.05733259e-01 3.40251911e-01 - -8.53117379e-01 2.07158983e-01 -1.31678616e-01 -3.35702404e-01 -4.42556733e-01 -1.09366461e+00 - -1.90391346e-02 1.70392560e-01 4.82309376e-01 4.53921680e-01 4.71108828e-03 -2.30352410e-03 - 5.11994676e-02 1.02538910e-01 -5.65270345e-02 -4.20139930e-02 8.66970933e-03 -8.16033294e-02 - 2.48575301e-01 1.62953161e-01 2.78231936e-02 1.21240901e-01 -3.14993633e-02 2.07158983e-01 - 9.32647363e-01 -1.07576511e-02 -2.91947949e-02 -3.14958024e-02 1.96293189e-01 7.49540951e-02 - 8.84269909e-02 1.94186183e-01 3.75282153e-01 4.71677901e-03 4.31349825e-02 -6.12568379e-02 - -1.22832429e-01 5.44860904e-02 4.49127331e-02 -4.46464286e-02 6.44049862e-02 -6.34432974e-02 - 3.47485631e-02 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2.20534024e-01 + 7.52656348e-04 -1.51650720e-03 1.21155720e-02 -7.94477569e-04 1.83013141e-01 -5.35882821e-03 + 8.09744056e-04 -6.14394269e-02 -7.14409545e-03 -2.25139023e-02 -4.57067058e-02 -7.54704722e-03 + 1.42953469e+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 From 20ba86f2a407ed243f172155a5cda346e149273e Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Fri, 17 Jul 2026 15:40:07 +0800 Subject: [PATCH 6/6] Update parameters.yaml --- docs/parameters.yaml | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/docs/parameters.yaml b/docs/parameters.yaml index 00c857c400f..93fd221a5c8 100644 --- a/docs/parameters.yaml +++ b/docs/parameters.yaml @@ -2404,6 +2404,13 @@ 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