From d41a0e1d81b21bf58ba1e52a62603b7b5a229d3d Mon Sep 17 00:00:00 2001 From: linpz Date: Sat, 13 Jul 2024 13:00:22 +0800 Subject: [PATCH 01/10] Fix C++ compiler warning --- source/module_hamilt_lcao/module_gint/gint.h | 2 +- source/module_lr/utils/lr_util.cpp | 2 +- source/module_lr/utils/lr_util.h | 4 ++-- source/module_lr/utils/lr_util.hpp | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/source/module_hamilt_lcao/module_gint/gint.h b/source/module_hamilt_lcao/module_gint/gint.h index b4fb0a3b74..3416ebef6b 100644 --- a/source/module_hamilt_lcao/module_gint/gint.h +++ b/source/module_hamilt_lcao/module_gint/gint.h @@ -22,7 +22,7 @@ class Gint { hamilt::HContainer* get_hRGint() const { return hRGint; } std::vector*> get_DMRGint() const { return DMRGint; } - const int get_ncxyz() const { return ncxyz; } + int get_ncxyz() const { return ncxyz; } // the unified interface to grid integration void cal_gint(Gint_inout* inout); diff --git a/source/module_lr/utils/lr_util.cpp b/source/module_lr/utils/lr_util.cpp index 83491eb343..ea6eca97f9 100644 --- a/source/module_lr/utils/lr_util.cpp +++ b/source/module_lr/utils/lr_util.cpp @@ -5,7 +5,7 @@ namespace LR_Util { /// =================PHYSICS==================== - const int cal_nocc(int nelec) { return nelec / ModuleBase::DEGSPIN + nelec % static_cast(ModuleBase::DEGSPIN); } + int cal_nocc(int nelec) { return nelec / ModuleBase::DEGSPIN + nelec % static_cast(ModuleBase::DEGSPIN); } std::pair>> set_ix_map_diagonal(bool mode, int nocc, int nvirt) diff --git a/source/module_lr/utils/lr_util.h b/source/module_lr/utils/lr_util.h index 147fce62ce..f569d3b105 100644 --- a/source/module_lr/utils/lr_util.h +++ b/source/module_lr/utils/lr_util.h @@ -20,11 +20,11 @@ namespace LR_Util /// @tparam TCell /// @param ucell template - const int cal_nelec(const TCell& ucell); + int cal_nelec(const TCell& ucell); /// @brief calculate the number of occupied orbitals /// @param nelec - const int cal_nocc(int nelec); + int cal_nocc(int nelec); /// @brief set the index map: ix to (ic, iv) and vice versa /// by diagonal traverse the c-v pairs diff --git a/source/module_lr/utils/lr_util.hpp b/source/module_lr/utils/lr_util.hpp index 0e2b29e44c..90ae84c84a 100644 --- a/source/module_lr/utils/lr_util.hpp +++ b/source/module_lr/utils/lr_util.hpp @@ -10,7 +10,7 @@ namespace LR_Util /// =================PHYSICS==================== template - const int cal_nelec(const TCell& ucell) { + int cal_nelec(const TCell& ucell) { int nelec = 0; for (int it = 0; it < ucell.ntype; ++it) nelec += ucell.atoms[it].ncpp.zv * ucell.atoms[it].na; From a21dc75720c0b19a725005c7f44926d754013601 Mon Sep 17 00:00:00 2001 From: linpz Date: Sat, 13 Jul 2024 22:35:29 +0800 Subject: [PATCH 02/10] Refactor Exx_LRI::cal_exx_stress() to LibRI loop3 --- source/module_ri/Exx_LRI.hpp | 12 ++++++++- source/module_ri/LRI_CV_Tools.h | 7 +++++- source/module_ri/LRI_CV_Tools.hpp | 41 +++++++++++++++++++++++++++++++ 3 files changed, 58 insertions(+), 2 deletions(-) diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 63f6d5c5a9..cd3eb06128 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -140,6 +140,11 @@ void Exx_LRI::cal_exx_ions() {{"writable_dVws",true}}); this->cv.dVws = LRI_CV_Tools::get_dCVws(dVs); this->exx_lri.set_dVs(std::move(dVs), this->info.V_grad_threshold); + if(GlobalV::CAL_STRESS) + { + std::array>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(dVs); + this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_threshold); + } } const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2); @@ -160,6 +165,11 @@ void Exx_LRI::cal_exx_ions() std::array>>,3> &dCs = std::get<1>(Cs_dCs); this->cv.dCws = LRI_CV_Tools::get_dCVws(dCs); this->exx_lri.set_dCs(std::move(dCs), this->info.C_grad_threshold); + if(GlobalV::CAL_STRESS) + { + std::array>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(dCs); + this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_threshold); + } } ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } @@ -209,7 +219,7 @@ void Exx_LRI::post_process_Hexx( std::map -double Exx_LRI::post_process_Eexx(const double& Eexx_in) const +double Exx_LRI::post_process_Eexx(const double& Eexx_in) const { ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); const double SPIN_multiple = std::map{ {1,2}, {2,1}, {4,1} }.at(GlobalV::NSPIN); // why? diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h index ebf6c80526..a40bdbbf49 100644 --- a/source/module_ri/LRI_CV_Tools.h +++ b/source/module_ri/LRI_CV_Tools.h @@ -84,7 +84,12 @@ namespace LRI_CV_Tools template extern std::map,std::array,3>>>> get_dCVws( - const std::array>,RI::Tensor>>,3> &dCVs); + const std::array>,RI::Tensor>>,3> &dCVs); + + template + extern std::array,RI::Tensor>>,3>,3> + cal_dMRs( + const std::array,RI::Tensor>>,3> &dMs); } #include "LRI_CV_Tools.hpp" diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 8ad95c3715..6333c208b8 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -312,4 +312,45 @@ LRI_CV_Tools::get_dCVws( return dCVws; } + +// dMRs[ipos0][ipos1] = \nabla_{ipos0} M R_{ipos1} +template +std::array,RI::Tensor>>,3>,3> +LRI_CV_Tools::cal_dMRs( + const std::array,RI::Tensor>>,3> &dMs) +{ + auto get_R_delta = [&](const TA &iat0, const std::pair &A1) -> std::array + { + const TA iat1 = A1.first; + const TC &cell1 = A1.second; + const int it0 = GlobalC::ucell.iat2it[iat0]; + const int ia0 = GlobalC::ucell.iat2ia[iat0]; + const int it1 = GlobalC::ucell.iat2it[iat1]; + const int ia1 = GlobalC::ucell.iat2ia[iat1]; + const ModuleBase::Vector3 tau0 = GlobalC::ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = GlobalC::ucell.atoms[it1].tau[ia1]; + const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec); + return std::array{R_delta.x, R_delta.y, R_delta.z}; + }; + constexpr int Npos = 3; + std::array,RI::Tensor>>,Npos>,Npos> dMRs; + for(int ipos0=0; ipos0 A1 = dMs_B.first; + const RI::Tensor &dM = dMs_B.second; + const std::array R_delta = get_R_delta(iat0, A1); + dMRs[ipos0][ipos1][iat0][A1] = dM * R_delta[ipos1]; + } + } + } + } + return dMRs; +} #endif \ No newline at end of file From 1e716e1e82015daeec92ef7511b538a6d5ca0710 Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 29 Jul 2024 19:17:42 +0800 Subject: [PATCH 03/10] Feature: add input and info CV_grad_R_threshold for exx --- source/module_hamilt_general/module_xc/exx_info.h | 2 ++ source/module_io/input_conv.cpp | 2 ++ source/module_io/read_input_item_other.cpp | 12 ++++++++++++ source/module_parameter/input_parameter.h | 2 ++ source/module_ri/Exx_LRI.hpp | 4 ++-- 5 files changed, 20 insertions(+), 2 deletions(-) diff --git a/source/module_hamilt_general/module_xc/exx_info.h b/source/module_hamilt_general/module_xc/exx_info.h index 80a609e929..b0f2dae935 100644 --- a/source/module_hamilt_general/module_xc/exx_info.h +++ b/source/module_hamilt_general/module_xc/exx_info.h @@ -47,6 +47,8 @@ struct Exx_Info double cauchy_threshold = 0; double C_grad_threshold = 0; double V_grad_threshold = 0; + double C_grad_R_threshold = 0; + double V_grad_R_threshold = 0; double cauchy_force_threshold = 0; double cauchy_stress_threshold = 0; double ccp_rmesh_times = 10; diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index f6d7e8b4cf..bd706695e2 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -684,6 +684,8 @@ void Input_Conv::Convert() GlobalC::exx_info.info_ri.cauchy_threshold = PARAM.inp.exx_cauchy_threshold; GlobalC::exx_info.info_ri.C_grad_threshold = PARAM.inp.exx_c_grad_threshold; GlobalC::exx_info.info_ri.V_grad_threshold = PARAM.inp.exx_v_grad_threshold; + GlobalC::exx_info.info_ri.C_grad_R_threshold = PARAM.inp.exx_c_grad_r_threshold; + GlobalC::exx_info.info_ri.V_grad_R_threshold = PARAM.inp.exx_v_grad_r_threshold; GlobalC::exx_info.info_ri.cauchy_force_threshold = PARAM.inp.exx_cauchy_force_threshold; GlobalC::exx_info.info_ri.cauchy_stress_threshold = PARAM.inp.exx_cauchy_stress_threshold; GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(PARAM.inp.exx_ccp_rmesh_times); diff --git a/source/module_io/read_input_item_other.cpp b/source/module_io/read_input_item_other.cpp index 991cfb5f72..9c629317d0 100644 --- a/source/module_io/read_input_item_other.cpp +++ b/source/module_io/read_input_item_other.cpp @@ -552,6 +552,18 @@ void ReadInput::item_others() read_sync_double(exx_v_grad_threshold); this->add_item(item); } + { + Input_Item item("exx_c_grad_r_threshold"); + item.annotation = "threshold to screen nabla C matrix in exx"; + read_sync_double(exx_c_grad_r_threshold); + this->add_item(item); + } + { + Input_Item item("exx_v_grad_r_threshold"); + item.annotation = "threshold to screen nabla V matrix in exx"; + read_sync_double(exx_v_grad_r_threshold); + this->add_item(item); + } { Input_Item item("exx_cauchy_force_threshold"); item.annotation = "threshold to screen exx force using Cauchy-Schwartz inequality"; diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h index d755145dbc..bcd630dc67 100644 --- a/source/module_parameter/input_parameter.h +++ b/source/module_parameter/input_parameter.h @@ -369,6 +369,8 @@ struct Input_para double exx_cauchy_threshold = 1e-07; ///< threshold to screen exx using Cauchy-Schwartz inequality double exx_c_grad_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx double exx_v_grad_threshold = 0.1; ///< threshold to screen nabla V matrix in exx + double exx_c_grad_r_threshold = 0.0001; ///< threshold to screen nabla C matrix in exx + double exx_v_grad_r_threshold = 0.1; ///< threshold to screen nabla V matrix in exx double exx_cauchy_force_threshold = 1e-07; ///< threshold to screen exx force using Cauchy-Schwartz ///< inequality double exx_cauchy_stress_threshold = 1e-07; ///< threshold to screen exx stress using Cauchy-Schwartz diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index cd3eb06128..0ed3681138 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -143,7 +143,7 @@ void Exx_LRI::cal_exx_ions() if(GlobalV::CAL_STRESS) { std::array>>,3>,3> dVRs = LRI_CV_Tools::cal_dMRs(dVs); - this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_threshold); + this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold); } } @@ -168,7 +168,7 @@ void Exx_LRI::cal_exx_ions() if(GlobalV::CAL_STRESS) { std::array>>,3>,3> dCRs = LRI_CV_Tools::cal_dMRs(dCs); - this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_threshold); + this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold); } } ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); From a9c8ce41d33dd9075d504ee2b8e46dc24cd78f87 Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 29 Jul 2024 20:12:08 +0800 Subject: [PATCH 04/10] Delete exx_lri.set_csm_threshold() --- source/module_ri/Exx_LRI.hpp | 6 ------ 1 file changed, 6 deletions(-) diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 0ed3681138..a8b63f19d0 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -182,8 +182,6 @@ void Exx_LRI::cal_exx_elec(const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); - this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); - this->Hexxs.resize(GlobalV::NSPIN); this->Eexx = 0; for(int is=0; is::cal_exx_force() { ModuleBase::TITLE("Exx_LRI","cal_exx_force"); ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); - - this->exx_lri.set_csm_threshold(this->info.cauchy_force_threshold); this->force_exx.create(GlobalC::ucell.nat, Ndim); for(int is=0; is::cal_exx_stress() { ModuleBase::TITLE("Exx_LRI","cal_exx_stress"); ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); - - this->exx_lri.set_csm_threshold(this->info.cauchy_stress_threshold); this->stress_exx.create(Ndim, Ndim); for(int is=0; is Date: Tue, 30 Jul 2024 02:34:02 +0800 Subject: [PATCH 05/10] Update LibRI in toolchain to v0.2.0 --- toolchain/scripts/stage4/install_libri.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/toolchain/scripts/stage4/install_libri.sh b/toolchain/scripts/stage4/install_libri.sh index d33fe3068f..78af9ab2ab 100755 --- a/toolchain/scripts/stage4/install_libri.sh +++ b/toolchain/scripts/stage4/install_libri.sh @@ -11,8 +11,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -libri_ver="0.1.1" -libri_sha256="51deb08aa373e54d2c123b57bfd4b3507accac0d496a94b766eaeadccd9e4bd0" +libri_ver="0.2.0" +libri_sha256="ad79dfbc3ed8ff066c85549a2737d29205dbf755b38ea216ab2ab42754f80389" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh source "${SCRIPT_DIR}"/signal_trap.sh From ce28da3629187c10e48bb731299e85d5c94b4d85 Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 30 Jul 2024 02:56:11 +0800 Subject: [PATCH 06/10] Update submodule deps/LibRI to v0.2.0 --- deps/LibRI | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deps/LibRI b/deps/LibRI index 553c91c0be..3883b699f5 160000 --- a/deps/LibRI +++ b/deps/LibRI @@ -1 +1 @@ -Subproject commit 553c91c0be1d60a86e7666f0502ef866c366c600 +Subproject commit 3883b699f50eccd84993e849843452e22d035015 From 6043c52ef8dea71951f3e9cfac657d9ccb36ec02 Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 30 Jul 2024 22:22:48 +0800 Subject: [PATCH 07/10] fix include --- source/module_ri/LRI_CV.hpp | 7 ++++--- source/module_ri/LRI_CV_Tools.h | 3 +++ source/module_ri/LRI_CV_Tools.hpp | 3 +++ 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 3036196e78..5f312b0b2f 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -8,10 +8,11 @@ #include "LRI_CV.h" #include "LRI_CV_Tools.h" -#include "module_ri/exx_abfs-abfs_index.h" +#include "exx_abfs-abfs_index.h" #include "RI_Util.h" -#include "module_base/tool_title.h" -#include "module_base/timer.h" +#include "../module_base/tool_title.h" +#include "../module_base/timer.h" +#include "../module_hamilt_pw/hamilt_pwdft/global.h" #include #include diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h index a40bdbbf49..57cfa3092b 100644 --- a/source/module_ri/LRI_CV_Tools.h +++ b/source/module_ri/LRI_CV_Tools.h @@ -6,11 +6,14 @@ #ifndef LRI_CV_TOOLS_H #define LRI_CV_TOOLS_H +#include "module_base/abfs-vector3_order.h" + #include #include #include #include +#include namespace LRI_CV_Tools { diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 6333c208b8..29d260979b 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -9,6 +9,7 @@ #include "LRI_CV_Tools.h" #include "Inverse_Matrix.h" #include "../module_base/mathzone.h" +#include "../module_hamilt_pw/hamilt_pwdft/global.h" template RI::Tensor @@ -54,8 +55,10 @@ template bool LRI_CV_Tools::exist(const std::array &dV) { for(size_t i=0; i<3; ++i) + { if(!dV[i].empty()) return true; + } return false; } From 6a01d4469e0565c0163a2e3205ef0ea7ba41b28e Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 12 Aug 2024 17:14:31 +0800 Subject: [PATCH 08/10] change ref in integrate_test --- tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref index 7ad98fa299..334d3cb7a7 100644 --- a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref +++ b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref @@ -1,4 +1,4 @@ -6 (-1.039229,-3.6984385e-16) (-1.4337629e-08,8.1948535e-16) (-1.6549262e-15,-2.4275964e-17) (-7.3477682e-14,-2.8317688e-17) (-2.2743308e-08,6.0642134e-16) (-4.7365417e-10,2.7036238e-14) +6 (-1.0394424,-3.7363539e-16) (-1.4337629e-08,8.1948535e-16) (-1.6549262e-15,-2.4275964e-17) (-7.3477682e-14,-2.8317688e-17) (-2.2743308e-08,6.0642134e-16) (-4.7365417e-10,2.7036238e-14) (-0.96491479,1.2723875e-15) (-6.2469742e-09,-1.8654043e-12) (-8.1614632e-11,8.9132756e-13) (0.12279288,7.8499298e-15) (9.3436543e-14,2.364213e-16) (-1.064337,2.3693393e-16) (1.0547119e-15,1.5451914e-16) (-6.6444545e-09,2.0880435e-12) (-5.7610897e-10,-3.0200736e-12) (-1.064337,2.3700845e-16) (6.3717573e-10,-9.9770901e-13) (4.9778198e-10,-3.4757565e-13) From 1c9dc652eece8cd559df08a68b452f407ea0f504 Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 13 Aug 2024 00:25:59 +0800 Subject: [PATCH 09/10] change ref in integrate_test --- tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref index 334d3cb7a7..893772aa6f 100644 --- a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref +++ b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref @@ -1,6 +1,6 @@ -6 (-1.0394424,-3.7363539e-16) (-1.4337629e-08,8.1948535e-16) (-1.6549262e-15,-2.4275964e-17) (-7.3477682e-14,-2.8317688e-17) (-2.2743308e-08,6.0642134e-16) (-4.7365417e-10,2.7036238e-14) - (-0.96491479,1.2723875e-15) (-6.2469742e-09,-1.8654043e-12) (-8.1614632e-11,8.9132756e-13) (0.12279288,7.8499298e-15) (9.3436543e-14,2.364213e-16) - (-1.064337,2.3693393e-16) (1.0547119e-15,1.5451914e-16) (-6.6444545e-09,2.0880435e-12) (-5.7610897e-10,-3.0200736e-12) - (-1.064337,2.3700845e-16) (6.3717573e-10,-9.9770901e-13) (4.9778198e-10,-3.4757565e-13) - (-0.65449032,1.2140463e-16) (1.8561136e-14,4.810951e-17) - (-0.65138796,-7.4288639e-18) +6 (-1.0380257,-9.1715914e-18) (1.6950854e-09,-5.8358572e-16) (-7.9459797e-14,2.7480905e-16) (-1.4379632e-13,1.4485964e-16) (-4.9287726e-08,7.9517444e-16) (3.7112802e-10,2.4852013e-13) + (-0.96486687,1.2683964e-15) (-6.1188291e-10,1.9292721e-12) (6.1295176e-10,2.4189565e-13) (-0.11982452,1.2764982e-14) (-1.4630482e-14,3.9609665e-16) + (-1.056769,2.6844846e-16) (-5.86668e-14,6.6949484e-17) (4.4514804e-10,9.9148768e-13) (7.0370707e-09,7.0024915e-11) + (-1.056769,2.6702544e-16) (-1.3573452e-09,1.2431453e-13) (2.4232361e-08,9.7981022e-12) + (-0.65257229,1.1386688e-16) (-1.7908122e-15,-5.9792242e-18) + (-0.6400041,-9.1615084e-18) From 687eb037e9603c5a13e23e887c335e5aad51750f Mon Sep 17 00:00:00 2001 From: LUNASEA <33978601+maki49@users.noreply.github.com> Date: Thu, 15 Aug 2024 00:19:30 +0800 Subject: [PATCH 10/10] change ref results for no cauchy screening (#3) --- tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref | 12 +++++----- tests/integrate/207_NO_KP_OXC/kinetic_out.ref | 24 +++++++++---------- tests/integrate/207_NO_KP_OXC/result.ref | 6 ++--- .../integrate/207_NO_KP_OXC/vhartree_out.ref | 24 +++++++++---------- .../integrate/207_NO_KP_OXC/vpp_local_out.ref | 24 +++++++++---------- .../207_NO_KP_OXC/vpp_nonlocal_out.ref | 24 +++++++++---------- tests/integrate/207_NO_KP_OXC/vxc_out.ref | 24 +++++++++---------- tests/integrate/281_NO_KP_HSE/result.ref | 10 ++++---- .../282_NO_KP_HSE_complex/result.ref | 6 ++--- tests/integrate/283_NO_KP_HF/result.ref | 6 ++--- tests/integrate/284_NO_KP_PBE0/result.ref | 6 ++--- tests/integrate/285_NO_KP_RE_HSE/result.ref | 6 ++--- tests/integrate/286_NO_KP_CR_HSE/result.ref | 6 ++--- 13 files changed, 89 insertions(+), 89 deletions(-) diff --git a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref index 893772aa6f..d39f041ed4 100644 --- a/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref +++ b/tests/integrate/207_NO_KP_OXC/k-1-Vxc.ref @@ -1,6 +1,6 @@ -6 (-1.0380257,-9.1715914e-18) (1.6950854e-09,-5.8358572e-16) (-7.9459797e-14,2.7480905e-16) (-1.4379632e-13,1.4485964e-16) (-4.9287726e-08,7.9517444e-16) (3.7112802e-10,2.4852013e-13) - (-0.96486687,1.2683964e-15) (-6.1188291e-10,1.9292721e-12) (6.1295176e-10,2.4189565e-13) (-0.11982452,1.2764982e-14) (-1.4630482e-14,3.9609665e-16) - (-1.056769,2.6844846e-16) (-5.86668e-14,6.6949484e-17) (4.4514804e-10,9.9148768e-13) (7.0370707e-09,7.0024915e-11) - (-1.056769,2.6702544e-16) (-1.3573452e-09,1.2431453e-13) (2.4232361e-08,9.7981022e-12) - (-0.65257229,1.1386688e-16) (-1.7908122e-15,-5.9792242e-18) - (-0.6400041,-9.1615084e-18) +6 (-1.0394425,-3.7363449e-16) (3.9703113e-10,8.3455762e-16) (4.4417161e-14,5.5568749e-17) (-2.4341466e-13,4.3883506e-17) (-2.0039369e-09,5.8451215e-16) (1.9596449e-11,6.8294051e-12) + (-0.96326621,1.2640312e-15) (-1.4831543e-09,-4.0086346e-12) (8.370459e-10,-5.1125035e-13) (0.12202161,-5.3763309e-15) (1.7561473e-14,3.428681e-15) + (-1.0644129,2.3743998e-16) (-7.1678774e-15,-2.6869918e-16) (-1.4937099e-09,4.0465037e-12) (2.5345497e-09,8.0997135e-10) + (-1.0644129,2.3735151e-16) (8.1785897e-10,5.1608006e-13) (-7.4156745e-10,-2.3462101e-10) + (-0.65468695,1.1556487e-16) (4.4158931e-15,1.0408529e-15) + (-0.65149008,-4.4004079e-17) diff --git a/tests/integrate/207_NO_KP_OXC/kinetic_out.ref b/tests/integrate/207_NO_KP_OXC/kinetic_out.ref index 70c6a2ba6a..52bcec636f 100644 --- a/tests/integrate/207_NO_KP_OXC/kinetic_out.ref +++ b/tests/integrate/207_NO_KP_OXC/kinetic_out.ref @@ -1,15 +1,15 @@ 2 1 6 -7.5338982275919106e-02 2.0500788809470163e+00 -6.9290936005296899e-01 1.8855030988507920e+01 -6.9290936005302095e-01 1.8855030988509334e+01 -6.9295771489195779e-01 1.8856346791180162e+01 -6.9099816910638534e-01 1.8803024814828817e+01 -6.8997237978555814e-01 1.8775111655407219e+01 -2.1196370472037387e-01 5.7678283067731630e+00 -2.4311138823535741e-01 6.6154002573820518e+00 -6.0355581862793817e-01 1.6423596388789001e+01 -6.0355581862806040e-01 1.6423596388792330e+01 -6.4467362246896842e-01 1.7542469231757597e+01 -7.5610037427593779e-01 2.0574546700170757e+01 +7.5360628562083129e-02 2.0506679066117548e+00 +6.9287220698058305e-01 1.8854020001542612e+01 +6.9287220698057750e-01 1.8854020001542459e+01 +6.9314985795349449e-01 1.8861575272116287e+01 +6.9028764642341500e-01 1.8783690500735531e+01 +6.8994928867395522e-01 1.8774483314025311e+01 +2.1202140024261817e-01 5.7693982824763790e+00 +2.4283946374398946e-01 6.6080008123653400e+00 +6.0350742927314394e-01 1.6422279646893511e+01 +6.0350742927330381e-01 1.6422279646897863e+01 +6.4498868732620107e-01 1.7551042586353439e+01 +7.5610285478687722e-01 2.0574614198336214e+01 diff --git a/tests/integrate/207_NO_KP_OXC/result.ref b/tests/integrate/207_NO_KP_OXC/result.ref index 450eac9de3..bbc89e29b0 100644 --- a/tests/integrate/207_NO_KP_OXC/result.ref +++ b/tests/integrate/207_NO_KP_OXC/result.ref @@ -1,9 +1,9 @@ -etotref -212.6300856413655 -etotperatomref -106.3150428207 +etotref -212.6220609473505 +etotperatomref -106.3110304737 CompareVXC_pass 0 CompareOrbXC_pass 0 CompareOrbKinetic_pass 0 CompareOrbVL_pass 0 CompareOrbVNL_pass 0 CompareOrbVHartree_pass 0 -totaltimeref 22.06 +totaltimeref 13.12 diff --git a/tests/integrate/207_NO_KP_OXC/vhartree_out.ref b/tests/integrate/207_NO_KP_OXC/vhartree_out.ref index ee08f88332..e32f4d8f34 100644 --- a/tests/integrate/207_NO_KP_OXC/vhartree_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vhartree_out.ref @@ -1,15 +1,15 @@ 2 1 6 -1.4113685655409342e-01 3.8405308938886313e+00 -2.5168586236213109e-01 6.8487236683374446e+00 -2.5168586236216250e-01 6.8487236683382990e+00 -2.3818785304408960e-01 6.4814239915725276e+00 -9.6061104054610796e-02 2.6139567426272201e+00 -1.0497474887605052e-01 2.8565094616667657e+00 -1.8354710156875595e-01 4.9945728654396397e+00 -1.0537573740554317e-01 2.8674209193342479e+00 -2.1880380947272768e-01 5.9539571058709440e+00 -2.1880380947281258e-01 5.9539571058732541e+00 -9.8617011618821054e-02 2.6835065554963409e+00 -9.3894268939185510e-02 2.5549941342346769e+00 +1.4112466165742804e-01 3.8401990537262907e+00 +2.5163564025411278e-01 6.8473570546682039e+00 +2.5163564025411655e-01 6.8473570546683060e+00 +2.3821003729805079e-01 6.4820276560920300e+00 +9.6583832464817498e-02 2.6281809123978053e+00 +1.0492875802915166e-01 2.8552579865194256e+00 +1.8356635884948339e-01 4.9950968829313966e+00 +1.0498309602344302e-01 2.8567365991999334e+00 +2.1873498376172118e-01 5.9520842621937646e+00 +2.1873498376183687e-01 5.9520842621969123e+00 +9.8983158673885074e-02 2.6934699280059218e+00 +9.3899408260331163e-02 2.5551339823375425e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref b/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref index 62a0a0771e..74eea36b01 100644 --- a/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vpp_local_out.ref @@ -1,15 +1,15 @@ 2 1 6 --3.0098788292896494e-01 -8.1903004735817060e+00 --4.6431550238352493e-01 -1.2634673004297040e+01 --4.6431550238366942e-01 -1.2634673004300973e+01 --4.6265884371492372e-01 -1.2589593009228901e+01 --2.5904047415029896e-01 -7.0488529221315490e+00 --2.5489046490776013e-01 -6.9359253772291645e+00 --3.9897177020111796e-01 -1.0856578831763620e+01 --1.9304303478937274e-01 -5.2529704646953981e+00 --3.9905222628974663e-01 -1.0858768154251907e+01 --3.9905222629003950e-01 -1.0858768154259876e+01 --2.9572559706291357e-01 -8.0471063290153779e+00 --2.2291264124345445e-01 -6.0657641542815712e+00 +-3.0101836258858156e-01 -8.1911298676694777e+00 +-4.6425055402880600e-01 -1.2632905668897235e+01 +-4.6425055402883653e-01 -1.2632905668898067e+01 +-4.6307169914994006e-01 -1.2600827381961883e+01 +-2.6013937714472535e-01 -7.0787556066784711e+00 +-2.5486302990834309e-01 -6.9351788325957680e+00 +-3.9905184265146898e-01 -1.0858757714918813e+01 +-1.9159273894286299e-01 -5.2135058900988662e+00 +-3.9895346713212027e-01 -1.0856080779705110e+01 +-3.9895346713250973e-01 -1.0856080779715708e+01 +-2.9660581100861438e-01 -8.0710581792565659e+00 +-2.2304717215673603e-01 -6.0694249282371180e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref b/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref index 10553d61e1..43d1b1ece5 100644 --- a/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vpp_nonlocal_out.ref @@ -1,15 +1,15 @@ 2 1 6 -2.8613596948111919e-01 7.7861591753946486e+00 -2.2849804473444624e-01 6.2177507804947316e+00 -2.2849804473451799e-01 6.2177507804966838e+00 -2.2695283203968664e-01 6.1757033859534012e+00 -1.9157221661016460e-01 5.2129474487769665e+00 -1.8886548044839890e-01 5.1392933792116402e+00 -3.1324706939237390e-01 8.5238900510753659e+00 -2.1372431018924415e-01 5.8157368393863580e+00 -2.2455517390069851e-01 6.1104597608607722e+00 -2.2455517390081420e-01 6.1104597608639200e+00 -2.3364137951596947e-01 6.3577080999953335e+00 -1.3061189823674019e-01 3.5541320852316391e+00 +2.8613536205720358e-01 7.7861426465419417e+00 +2.2848104040381553e-01 6.2172880689202241e+00 +2.2848104040385026e-01 6.2172880689211691e+00 +2.2710998981794001e-01 6.1799798684919338e+00 +1.9348330177195094e-01 5.2649507439040590e+00 +1.8886683703805932e-01 5.1393302939100991e+00 +3.1324386694132939e-01 8.5238029079118220e+00 +2.1271941813565287e-01 5.7883923237788322e+00 +2.2452501763844440e-01 6.1096391668666952e+00 +2.2452501763860333e-01 6.1096391668710206e+00 +2.3398759639736544e-01 6.3671291446568841e+00 +1.3072279135213710e-01 3.5571496417083783e+00 diff --git a/tests/integrate/207_NO_KP_OXC/vxc_out.ref b/tests/integrate/207_NO_KP_OXC/vxc_out.ref index e21f00d2f8..797050b6f7 100644 --- a/tests/integrate/207_NO_KP_OXC/vxc_out.ref +++ b/tests/integrate/207_NO_KP_OXC/vxc_out.ref @@ -1,15 +1,15 @@ 2 1 6 --5.1230914735474076e-01 -1.3940647083092204e+01 --5.4586414912548942e-01 -1.4853725524056747e+01 --5.4586414912542969e-01 -1.4853725524055122e+01 --5.2184281554508472e-01 -1.4200071503552257e+01 --3.3292737504158443e-01 -9.0594186414970697e+00 --3.3960159355658315e-01 -9.2410334444992319e+00 --5.1961448164761326e-01 -1.4139435427447937e+01 --4.8245729881713090e-01 -1.3128336611203281e+01 --5.3216848113640292e-01 -1.4481047278921190e+01 --5.3216848113629889e-01 -1.4481047278918359e+01 --3.2724521859846717e-01 -8.9047992323894558e+00 --3.2569397421272883e-01 -8.8625877071163526e+00 +-5.1241966263460559e-01 -1.3943654358136657e+01 +-5.4586098339243305e-01 -1.4853639380040919e+01 +-5.4586098339241196e-01 -1.4853639380040345e+01 +-5.2166040137040381e-01 -1.4195107759209002e+01 +-3.3409473287713004e-01 -9.0911840778338053e+00 +-3.3961143930774479e-01 -9.2413013611330097e+00 +-5.1972127113784583e-01 -1.4142341318555294e+01 +-4.8163310485213451e-01 -1.3105909142840954e+01 +-5.3220647068527449e-01 -1.4482081027579396e+01 +-5.3220647068497240e-01 -1.4482081027571175e+01 +-3.2734347697981392e-01 -8.9074729801146013e+00 +-3.2574503984024938e-01 -8.8639772741288034e+00 diff --git a/tests/integrate/281_NO_KP_HSE/result.ref b/tests/integrate/281_NO_KP_HSE/result.ref index 09d93d39bf..f3da6aaf21 100644 --- a/tests/integrate/281_NO_KP_HSE/result.ref +++ b/tests/integrate/281_NO_KP_HSE/result.ref @@ -1,5 +1,5 @@ -etotref -205.1553398987854848 -etotperatomref -102.5776699494 -totalforceref 6.064356 -totalstressref 4166.698320 -totaltimeref 29.87 +etotref -205.1574474096462097 +etotperatomref -102.5787237048 +totalforceref 6.063234 +totalstressref 2214.189951 +totaltimeref 17.99 diff --git a/tests/integrate/282_NO_KP_HSE_complex/result.ref b/tests/integrate/282_NO_KP_HSE_complex/result.ref index a9e18d498a..63d541f453 100644 --- a/tests/integrate/282_NO_KP_HSE_complex/result.ref +++ b/tests/integrate/282_NO_KP_HSE_complex/result.ref @@ -1,3 +1,3 @@ -etotref -205.1553391476762 -etotperatomref -102.5776695738 -totaltimeref 23.07 +etotref -205.1574466357155 +etotperatomref -102.5787233179 +totaltimeref 13.48 diff --git a/tests/integrate/283_NO_KP_HF/result.ref b/tests/integrate/283_NO_KP_HF/result.ref index 65097884c4..b8b3e479a1 100644 --- a/tests/integrate/283_NO_KP_HF/result.ref +++ b/tests/integrate/283_NO_KP_HF/result.ref @@ -1,3 +1,3 @@ -etotref -188.6759597956508 -etotperatomref -94.3379798978 -totaltimeref 25.89 +etotref -188.6748141469456 +etotperatomref -94.3374070735 +totaltimeref 15.18 diff --git a/tests/integrate/284_NO_KP_PBE0/result.ref b/tests/integrate/284_NO_KP_PBE0/result.ref index ea2a6b3435..1610e1d34f 100644 --- a/tests/integrate/284_NO_KP_PBE0/result.ref +++ b/tests/integrate/284_NO_KP_PBE0/result.ref @@ -1,3 +1,3 @@ -etotref -201.2903112985926 -etotperatomref -100.6451556493 -totaltimeref 25.99 +etotref -201.2902197126152 +etotperatomref -100.6451098563 +totaltimeref 15.11 diff --git a/tests/integrate/285_NO_KP_RE_HSE/result.ref b/tests/integrate/285_NO_KP_RE_HSE/result.ref index 4d8fc59294..e09444967f 100644 --- a/tests/integrate/285_NO_KP_RE_HSE/result.ref +++ b/tests/integrate/285_NO_KP_RE_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -200.8932068051380 -etotperatomref -100.4466034026 -totaltimeref 34.92 +etotref -200.8969758707964 +etotperatomref -100.4484879354 +totaltimeref 19.17 diff --git a/tests/integrate/286_NO_KP_CR_HSE/result.ref b/tests/integrate/286_NO_KP_CR_HSE/result.ref index 105586c6b3..ac87557ad1 100644 --- a/tests/integrate/286_NO_KP_CR_HSE/result.ref +++ b/tests/integrate/286_NO_KP_CR_HSE/result.ref @@ -1,3 +1,3 @@ -etotref -192.6607044544250869 -etotperatomref -96.3303522272 -totaltimeref 33.73 +etotref -196.7590796477498429 +etotperatomref -98.3795398239 +totaltimeref 25.24