From 1eb3f00be5416293724cb7f6dd7b68a58dfc2483 Mon Sep 17 00:00:00 2001 From: linpz Date: Fri, 2 Sep 2022 18:24:45 +0800 Subject: [PATCH 01/40] 1. update potrf and potri in Lapack_Connector 2. add typename type in class matrix and ComplexMatrix for template --- source/module_base/complexmatrix.h | 2 + source/module_base/lapack_connector.h | 67 +++++++++++++++++-- source/module_base/matrix.h | 2 + .../src_ri/exx_abfs-inverse_matrix_double.cpp | 8 +-- 4 files changed, 68 insertions(+), 11 deletions(-) diff --git a/source/module_base/complexmatrix.h b/source/module_base/complexmatrix.h index f6bb71376c..cc56719169 100644 --- a/source/module_base/complexmatrix.h +++ b/source/module_base/complexmatrix.h @@ -63,6 +63,8 @@ class ComplexMatrix // check if all the elements are real bool checkreal(void); + + using type=std::complex; // Peiae Lin add 2022.08.08 for template }; ComplexMatrix operator+(const ComplexMatrix &m1, const ComplexMatrix &m2); diff --git a/source/module_base/lapack_connector.h b/source/module_base/lapack_connector.h index b812f1d508..de46af450a 100644 --- a/source/module_base/lapack_connector.h +++ b/source/module_base/lapack_connector.h @@ -60,8 +60,14 @@ extern "C" // Peize Lin add dsptrf and dsptri 2016-06-21, to compute inverse real symmetry indefinit matrix. // dpotrf computes the Cholesky factorization of a real symmetric positive definite matrix // while dpotri taks its output to perform matrix inversion + void spotrf_(const char*const uplo, const int*const n, float*const A, const int*const lda, int*const info); void dpotrf_(const char*const uplo, const int*const n, double*const A, const int*const lda, int*const info); + void cpotrf_(const char*const uplo, const int*const n, std::complex*const A, const int*const lda, int*const info); + void zpotrf_(const char*const uplo, const int*const n, std::complex*const A, const int*const lda, int*const info); + void spotri_(const char*const uplo, const int*const n, float*const A, const int*const lda, int*const info); void dpotri_(const char*const uplo, const int*const n, double*const A, const int*const lda, int*const info); + void cpotri_(const char*const uplo, const int*const n, std::complex*const A, const int*const lda, int*const info); + void zpotri_(const char*const uplo, const int*const n, std::complex*const A, const int*const lda, int*const info); // zgetrf computes the LU factorization of a general matrix // while zgetri takes its output to perform matrix inversion @@ -317,32 +323,79 @@ class LapackConnector // Peize Lin add 2016-07-09 static inline - void dpotrf( const char &uplo, const int &n, double*const A, const int &lda, int &info ) + void potrf( const char &uplo, const int &n, float*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + spotrf_( &uplo_changed, &n, A, &lda, &info ); + } + static inline + void potrf( const char &uplo, const int &n, double*const A, const int &lda, int &info ) { const char uplo_changed = change_uplo(uplo); dpotrf_( &uplo_changed, &n, A, &lda, &info ); } + static inline + void potrf( const char &uplo, const int &n, std::complex*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + cpotrf_( &uplo_changed, &n, A, &lda, &info ); + } + static inline + void potrf( const char &uplo, const int &n, std::complex*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + zpotrf_( &uplo_changed, &n, A, &lda, &info ); + } + // Peize Lin add 2016-07-09 static inline - void dpotri( const char &uplo, const int &n, double*const A, const int &lda, int &info ) + void potri( const char &uplo, const int &n, float*const A, const int &lda, int &info ) { const char uplo_changed = change_uplo(uplo); - dpotri_( &uplo_changed, &n, A, &lda, &info); + spotri_( &uplo_changed, &n, A, &lda, &info); } + static inline + void potri( const char &uplo, const int &n, double*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + dpotri_( &uplo_changed, &n, A, &lda, &info); + } + static inline + void potri( const char &uplo, const int &n, std::complex*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + cpotri_( &uplo_changed, &n, A, &lda, &info); + } + static inline + void potri( const char &uplo, const int &n, std::complex*const A, const int &lda, int &info ) + { + const char uplo_changed = change_uplo(uplo); + zpotri_( &uplo_changed, &n, A, &lda, &info); + } // Peize Lin add 2016-07-09 static inline - void dpotrf( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info ) + void potrf( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info ) + { + potrf( uplo, n, A.c, lda, info ); + } + static inline + void potrf( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info ) { - dpotrf( uplo, n, A.c, lda, info ); + potrf( uplo, n, A.c, lda, info ); } // Peize Lin add 2016-07-09 static inline - void dpotri( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info ) + void potri( const char &uplo, const int &n, ModuleBase::matrix &A, const int &lda, int &info ) + { + potri( uplo, n, A.c, lda, info); + } + static inline + void potri( const char &uplo, const int &n, ModuleBase::ComplexMatrix &A, const int &lda, int &info ) { - dpotri( uplo, n, A.c, lda, info); + potri( uplo, n, A.c, lda, info); } // Peize Lin add 2019-04-14 diff --git a/source/module_base/matrix.h b/source/module_base/matrix.h index 9b1fe08487..de9b2c9bb9 100644 --- a/source/module_base/matrix.h +++ b/source/module_base/matrix.h @@ -76,6 +76,8 @@ class matrix double norm() const; // Peize Lin add 2018-08-12 std::ostream & print( std::ostream & os, const double threshold=0.0 ) const; // Peize Lin add 2021.09.08 + + using type=double; // Peiae Lin add 2022.08.08 for template }; diff --git a/source/src_ri/exx_abfs-inverse_matrix_double.cpp b/source/src_ri/exx_abfs-inverse_matrix_double.cpp index 1ef39df37f..a39c5032cc 100644 --- a/source/src_ri/exx_abfs-inverse_matrix_double.cpp +++ b/source/src_ri/exx_abfs-inverse_matrix_double.cpp @@ -35,21 +35,21 @@ void Exx_Abfs::Inverse_Matrix_Double::cal_inverse( const Method &method ) void Exx_Abfs::Inverse_Matrix_Double::using_dpotrf() { - LapackConnector::dpotrf('U',dim,A,dim,info); + LapackConnector::potrf('U',dim,A,dim,info); if(info!=0) { - std::cout << "\n info_dpotrf = " << info <> ofile; GlobalC::exx_lcao.info.files_abfs.push_back(ofile); + GlobalC::exx_info.info_ri.files_abfs.push_back(ofile); } } } diff --git a/source/module_cell/unitcell_pseudo.cpp b/source/module_cell/unitcell_pseudo.cpp index 5cca70629f..79ed7693b7 100644 --- a/source/module_cell/unitcell_pseudo.cpp +++ b/source/module_cell/unitcell_pseudo.cpp @@ -9,6 +9,8 @@ #include "../src_parallel/parallel_common.h" #include "../module_base/constants.h" #include "../module_base/element_elec_config.h" +#include "src_pw/global.h" +#include "src_lcao/serialization_cereal.h" UnitCell_pseudo::UnitCell_pseudo() { @@ -136,6 +138,8 @@ void UnitCell_pseudo::setup_cell( #ifdef __LCAO orb.bcast_files(ntype, GlobalV::MY_RANK); #endif + + ModuleBase::bcast_data_cereal( GlobalC::exx_info.info_ri.files_abfs, MPI_COMM_WORLD, 0 ); // Peize Lin add 2022.09.05 #endif //======================================================== diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index ac1ccd9c22..c26f5c7fa8 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -48,11 +48,11 @@ namespace ModuleESolver #ifdef __MPI if (GlobalV::CALCULATION == "nscf") { - switch (GlobalC::exx_global.info.hybrid_type) + switch (GlobalC::exx_info.info_global.hybrid_type) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::HSE: + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::HSE: XC_Functional::set_xc_type(ucell.atoms[0].xc_func); break; } @@ -109,18 +109,22 @@ namespace ModuleESolver // Peize Lin 2016-12-03 if (GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax") { - switch (GlobalC::exx_global.info.hybrid_type) + switch (GlobalC::exx_info.info_global.hybrid_type) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::HSE: - GlobalC::exx_lcao.init(); - break; - case Exx_Global::Hybrid_Type::No: - case Exx_Global::Hybrid_Type::Generate_Matrix: - break; - default: - throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::HSE: + GlobalC::exx_lcao.init(); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.init(MPI_COMM_WORLD); + else + GlobalC::exx_lri_complex.init(MPI_COMM_WORLD); + break; + case Exx_Info::Hybrid_Type::No: + case Exx_Info::Hybrid_Type::Generate_Matrix: + break; + default: + throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } } #endif @@ -415,9 +419,13 @@ namespace ModuleESolver // calculate exact-exchange if (XC_Functional::get_func_type() == 4) { - if (!GlobalC::exx_global.info.separate_loop) + if (!GlobalC::exx_info.info_global.separate_loop) { GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); + else + GlobalC::exx_lri_complex.cal_exx_elec(this->LOC, *this->LOWF.ParaV); } } #endif @@ -484,6 +492,10 @@ namespace ModuleESolver { XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); + else + GlobalC::exx_lri_complex.cal_exx_elec(this->LOC, *this->LOWF.ParaV); GlobalC::restart.info_load.restart_exx = true; } } @@ -916,21 +928,24 @@ namespace ModuleESolver bool ESolver_KS_LCAO::do_after_converge(int& iter) { #ifdef __MPI - if(Exx_Global::Hybrid_Type::No != GlobalC::exx_global.info.hybrid_type) + if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) { - if (!GlobalC::exx_global.info.separate_loop) + if (!GlobalC::exx_info.info_global.separate_loop) { - GlobalC::exx_global.info.hybrid_step = 1; + GlobalC::exx_info.info_global.hybrid_step = 1; } //exx converged or get max exx steps - if(this->two_level_step == GlobalC::exx_global.info.hybrid_step || (iter==1 && this->two_level_step!=0)) + if(this->two_level_step == GlobalC::exx_info.info_global.hybrid_step || (iter==1 && this->two_level_step!=0)) { return true; } //update exx and redo scf XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); + else + GlobalC::exx_lri_complex.cal_exx_elec(this->LOC, *this->LOWF.ParaV); GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); - iter = 0; this->two_level_step++; return false; diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 281420a718..1b4d31aecc 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -230,16 +230,20 @@ namespace ModuleESolver this->beforesolver(istep); //Peize Lin add 2016-12-03 #ifdef __MPI - if(Exx_Global::Hybrid_Type::No != GlobalC::exx_global.info.hybrid_type) + if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) { - if (Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type) + if (Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type + || Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type + || Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) { GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.cal_exx_ions(); + else + GlobalC::exx_lri_complex.cal_exx_ions(); } - if (Exx_Global::Hybrid_Type::Generate_Matrix == GlobalC::exx_global.info.hybrid_type) + if (Exx_Info::Hybrid_Type::Generate_Matrix == GlobalC::exx_info.info_global.hybrid_type) { //program should be stopped after this judgement Exx_Opt_Orb exx_opt_orb; @@ -314,9 +318,9 @@ namespace ModuleESolver // Peize Lin add 2018-08-14 switch (GlobalC::exx_lcao.info.hybrid_type) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::HSE: + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::HSE: GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]); break; } diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 31e40e5f5b..861709f5cd 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -124,16 +124,16 @@ namespace ModuleESolver #ifdef __LCAO #ifdef __MPI - switch (GlobalC::exx_global.info.hybrid_type) // Peize Lin add 2019-03-09 + switch (GlobalC::exx_info.info_global.hybrid_type) // Peize Lin add 2019-03-09 { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::HSE: + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::HSE: GlobalC::exx_lip.init(&GlobalC::kv, &GlobalC::wf, GlobalC::wfcpw, GlobalC::rhopw, &GlobalC::ucell); break; - case Exx_Global::Hybrid_Type::No: + case Exx_Info::Hybrid_Type::No: break; - case Exx_Global::Hybrid_Type::Generate_Matrix: + case Exx_Info::Hybrid_Type::Generate_Matrix: default: throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h new file mode 100644 index 0000000000..bc943c2bfd --- /dev/null +++ b/source/module_ri/Exx_LRI.h @@ -0,0 +1,54 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_H +#define EXX_LRI_H + +#include "module_xc/exx_info.h" +#include "module_orbital/ORB_atomic_lm.h" +#include "LRI_CV.h" +#include + +#include +#include +#include + +template +class Exx_LRI +{ +private: + using TA = int; + using Tcell = int; + static const size_t Ndim = 3; + using TC = std::array; + using TAC = std::pair; + using TatomR = std::array; // tmp + +public: + Exx_LRI( const Exx_Info::Exx_Info_RI &info_in ) :info(info_in){} + + void init(const MPI_Comm &mpi_comm_in); + void cal_exx_ions(); + void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); + + std::vector< std::map>>> Hexxs; + +private: + const Exx_Info::Exx_Info_RI &info; + MPI_Comm mpi_comm; + + std::vector>> lcaos; + std::vector>> abfs; + std::vector>> abfs_ccp; + + LRI_CV cv; + Exx exx_lri; + + void post_process_Hexx(std::map>> &Hexxs) const; +}; + +#include "Exx_LRI.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp new file mode 100644 index 0000000000..a65c170e7c --- /dev/null +++ b/source/module_ri/Exx_LRI.hpp @@ -0,0 +1,176 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_ri/exx_abfs-construct_orbs.h" +#include "src_ri/exx_abfs-util.h" +#include "src_ri/exx_abfs-io.h" +#include "src_ri/conv_coulomb_pot_k.h" + +#include +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + +// if(GlobalC::exx_info.info_global.separate_loop) +// { +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; +// Hexx_para.mixing_beta = 0; +// } +// else +// { +// if("plain"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain; +// else if("pulay"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay; +// else +// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay"); +// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta; +// } + + + this->mpi_comm = mpi_comm_in; + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times ); + +// #ifdef __MPI +// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm ); +// #endif + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); // Peize Lin test + if(this->info.files_abfs.empty()) + this->abfs = abfs_same_atom; + else + this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + + switch(this->info.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; + case Exx_Info::Hybrid_Type::HSE: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; + default: + throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + } + + for( size_t T=0; T!=this->abfs.size(); ++T ) + Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); + + this->cv.set_orbitals( + this->lcaos, this->abfs, this->abfs_ccp, + this->info.kmesh_times, this->info.ccp_rmesh_times ); + + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + +// this->m_abfs_abfs.init( 2, this->kmesh_times, (1+this->info.ccp_rmesh_times)/2.0 ); +// this->m_abfs_abfs.init_radial( abfs_ccp, abfs ); +// +// this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); +// this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); +} + +template +void Exx_LRI::cal_exx_ions() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + +// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); + +// this->m_abfsabfs.init_radial_table(Rradial); +// this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(GlobalC::ucell.nat); + for(int iat=0; iat atomsR; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), + RI_Util::Vector3_to_array3(GlobalC::ucell.a2), + RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; + const std::array period = {GlobalC::kv.nmp[0],GlobalC::kv.nmp[1],GlobalC::kv.nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + + std::pair, std::vector>>>> + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period,2); + const std::vector list_A1 = std::move(list_As.first); + const std::vector list_A2 = std::move(list_As.second[0]); + + std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, this->info.V_threshold, true); + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); +} + +template +void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + + const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); + + std::vector>>> Ds = + GlobalV::GAMMA_ONLY_LOCAL + ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) + : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); + + this->Hexxs.resize(GlobalV::NSPIN); + for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + + post_process_Hexx(this->Hexxs[is]); + } +} + +template +void Exx_LRI::post_process_Hexx(std::map>> &Hexxs) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); + + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // why? + const Tdata frac = -1 * 2 * SPIN_multiple.at(GlobalV::NSPIN); // why? + + const std::function&)> + multiply_frac = [&frac](Tensor &t) + { t = t*frac; }; + + Map_Operator::for_each( Hexxs, multiply_frac ); +} + + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? + DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? + energy /= 2; // /2 for Ry +} +*/ + +#endif \ No newline at end of file diff --git a/source/module_ri/Inverse_Matrix.h b/source/module_ri/Inverse_Matrix.h new file mode 100644 index 0000000000..7c0db917ce --- /dev/null +++ b/source/module_ri/Inverse_Matrix.h @@ -0,0 +1,29 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#pragma once + +#include +#include + +template +class Inverse_Matrix +{ +public: + enum class Method{potrf}; //, syev}; + void cal_inverse(const Method &method); + + void input(const Tensor &m); + void input(const std::vector>> &ms); + Tensor output() const; + std::vector>> output(const std::vector &n0, const std::vector &n1) const; + +private: + void using_potrf(); + void copy_down_triangle(); + Tensor A; +}; + +#include "Inverse_Matrix.hpp" \ No newline at end of file diff --git a/source/module_ri/Inverse_Matrix.hpp b/source/module_ri/Inverse_Matrix.hpp new file mode 100644 index 0000000000..e79713d86b --- /dev/null +++ b/source/module_ri/Inverse_Matrix.hpp @@ -0,0 +1,159 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef INVERSE_MATRIX_HPP +#define INVERSE_MATRIX_HPP + +#include "Inverse_Matrix.h" +#include "module_base/lapack_connector.h" + +#include + +template +void Inverse_Matrix::cal_inverse( const Method &method ) +{ + switch(method) + { + case Method::potrf: using_potrf(); break; +// case Method::syev: using_syev(1E-6); break; + } +} + +template +void Inverse_Matrix::using_potrf() +{ + int info; + LapackConnector::potrf('U', A.shape[0], A.ptr(), A.shape[0], info); + if(info) + throw std::range_error("info="+std::to_string(info)+"\n"+std::string(__FILE__)+" line "+std::to_string(__LINE__)); + + LapackConnector::potri('U', A.shape[0], A.ptr(), A.shape[0], info); + if(info) + throw std::range_error("info="+std::to_string(info)+"\n"+std::string(__FILE__)+" line "+std::to_string(__LINE__)); + + copy_down_triangle(); +} + +/* +void Inverse_Matrix::using_syev( const double &threshold_condition_number ) +{ + std::vector eigen_value(A.nr); + LapackConnector::dsyev('V','U',A,eigen_value.data(),info); + + double eigen_value_max = 0; + for( const double &ie : eigen_value ) + eigen_value_max = std::max( ie, eigen_value_max ); + const double threshold = eigen_value_max * threshold_condition_number; + + ModuleBase::matrix eA( A.nr, A.nc ); + int ie=0; + for( int i=0; i!=A.nr; ++i ) + if( eigen_value[i] > threshold ) + { + BlasConnector::axpy( A.nc, sqrt(1.0/eigen_value[i]), A.c+i*A.nc,1, eA.c+ie*eA.nc,1 ); + ++ie; + } + BlasConnector::gemm( 'T','N', eA.nc,eA.nc,ie, 1, eA.c,eA.nc, eA.c,eA.nc, 0, A.c,A.nc ); +} +*/ + +template +void Inverse_Matrix::input( const Tensor &m ) +{ + assert(m.shape.size()==2); + assert(m.shape[0]==m.shape[1]); + this->A = m.copy(); +} + + +template +void Inverse_Matrix::input(const std::vector>> &ms) +{ + const size_t N0 = ms.size(); + assert(N0>0); + const size_t N1 = ms[0].size(); + assert(N1>0); + for(size_t Im0=0; Im0 n0(N0); + for(size_t Im0=0; Im0 n1(N1); + for(size_t Im1=0; Im1A = Tensor({n_all, n_all}); + + std::vector n0_partial(N0+1); + std::partial_sum(n0.begin(), n0.end(), n0_partial.begin()+1); + std::vector n1_partial(N1+1); + std::partial_sum(n1.begin(), n1.end(), n1_partial.begin()+1); + + for(size_t Im0=0; Im0 &m_tmp = ms.at(Im0).at(Im1); + for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]) = m_tmp(im0,im1); + } +} + + +template +Tensor Inverse_Matrix::output() const +{ + return this->A.copy(); +} + + +template +std::vector>> +Inverse_Matrix::output(const std::vector &n0, const std::vector &n1) const +{ + assert( std::accumulate(n0.begin(), n0.end(), 0) == this->A.shape[0] ); + assert( std::accumulate(n1.begin(), n1.end(), 0) == this->A.shape[1] ); + + const size_t N0 = n0.size(); + const size_t N1 = n1.size(); + + std::vector n0_partial(N0+1); + std::partial_sum(n0.begin(), n0.end(), n0_partial.begin()+1); + std::vector n1_partial(N1+1); + std::partial_sum(n1.begin(), n1.end(), n1_partial.begin()+1); + + std::vector>> ms(N0, std::vector>(N1)); + for(size_t Im0=0; Im0 &m_tmp = ms[Im0][Im1] = Tensor({n0[Im0], n1[Im1]}); + for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]); + } + return ms; +} + + +template +void Inverse_Matrix::copy_down_triangle() +{ + for( size_t i0=0; i0 +#include + +#include +#include +#include +#include + +template +class LRI_CV +{ +private: + using TA = int; + using TC = std::array; + using TAC = std::pair; + using Tdata_real = Global_Func::To_Real_t; + +public: + LRI_CV(); + ~LRI_CV(); + + void set_orbitals( + const std::vector>> &lcaos_in, + const std::vector>> &abfs_in, + const std::vector>> &abfs_ccp_in, + const double &kmesh_times, + const double &ccp_rmesh_times_in); + + std::map>> + cal_Vs( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold_V, + const bool flag_writable); + std::map>> + cal_Cs( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold_C, + const bool flag_writable); + +private: + std::vector>> lcaos; + std::vector>> abfs; + std::vector>> abfs_ccp; + ModuleBase::Element_Basis_Index::IndexLNM index_lcaos; + ModuleBase::Element_Basis_Index::IndexLNM index_abfs; + double ccp_rmesh_times; + + std::map,Tensor>>> Vws; + std::map,Tensor>>> Cws; + pthread_rwlock_t rwlock_Vw; + pthread_rwlock_t rwlock_Cw; + + Matrix_Orbs11 m_abfs_abfs; + Matrix_Orbs21 m_abfslcaos_lcaos; + + using T_func_DPcal_data = std::function( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const Tdata_real threshold, + const bool flag_writable)>; + std::map>> + cal_datas( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold, + const bool flag_writable, + const T_func_DPcal_data &func_DPcal_data); + + Tensor + DPcal_V( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const Tdata_real threshold_V, + const bool flag_writable); + Tensor + DPcal_C( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const Tdata_real threshold_C, + const bool flag_writable); + + Tensor + cal_I( const Tensor &m ); + std::vector>> + cal_I( const std::vector>> &ms ); + +}; + +#include "LRI_CV.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp new file mode 100644 index 0000000000..43e67d7025 --- /dev/null +++ b/source/module_ri/LRI_CV.hpp @@ -0,0 +1,320 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef LRI_CV_HPP +#define LRI_CV_HPP + +#include "LRI_CV.h" +#include "src_ri/exx_abfs-abfs_index.h" +#include "Inverse_Matrix.h" +#include "RI_Util.h" +#include + +template +LRI_CV::LRI_CV() +{ + pthread_rwlock_init(&rwlock_Vw,NULL); +} + +template +LRI_CV::~LRI_CV() +{ + pthread_rwlock_destroy(&rwlock_Vw); +} + + +template +void LRI_CV::set_orbitals( + const std::vector>> &lcaos_in, + const std::vector>> &abfs_in, + const std::vector>> &abfs_ccp_in, + const double &kmesh_times, + const double &ccp_rmesh_times_in) +{ + ModuleBase::TITLE("LRI_CV", "set_orbitals"); + + this->lcaos = lcaos_in; + this->abfs = abfs_in; + this->abfs_ccp = abfs_ccp_in; + this->ccp_rmesh_times = ccp_rmesh_times_in; + + const ModuleBase::Element_Basis_Index::Range + range_lcaos = Exx_Abfs::Abfs_Index::construct_range( lcaos ); + this->index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos ); + + const ModuleBase::Element_Basis_Index::Range + range_abfs = Exx_Abfs::Abfs_Index::construct_range( abfs ); + this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); + + this->m_abfs_abfs.init( 2, kmesh_times, (1+this->ccp_rmesh_times)/2.0 ); + this->m_abfs_abfs.init_radial( this->abfs_ccp, this->abfs ); + this->m_abfs_abfs.init_radial_table(); + + this->m_abfslcaos_lcaos.init( 1, kmesh_times, 1 ); + this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); + this->m_abfslcaos_lcaos.init_radial_table(); +} + + + +template +auto LRI_CV::cal_datas( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold, + const bool flag_writable, + const T_func_DPcal_data &func_DPcal_data) +-> std::map>> +{ + ModuleBase::TITLE("LRI_CV","cal_datas"); + + std::map>> Datas; + #pragma omp parallel for + for(size_t i0=0; i0 tau1 = GlobalC::ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau2 = GlobalC::ucell.atoms[it1].tau[ia1]; + const double Rcut = std::min( + GlobalC::ORB.Phi[it0].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it1].getRcut(), + GlobalC::ORB.Phi[it1].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); + const Abfs::Vector3_Order R_delta = -tau1+tau2+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec); + if( R_delta.norm()*GlobalC::ucell.lat0 < Rcut ) + { + const Tensor Data = func_DPcal_data(it0, it1, R_delta, threshold, flag_writable); + if(Data) + { + #pragma omp critical(LRI_CV_cal_datas) + Datas[list_A0[i0]][list_A1[i1]] = Data; + } + } + } + } + return std::move(Datas); +} + + +template +auto LRI_CV::cal_Vs( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold_V, + const bool flag_writable) +-> std::map>> +{ + ModuleBase::TITLE("LRI_CV","cal_Vs"); + const T_func_DPcal_data func_DPcal_V = std::bind( &LRI_CV::DPcal_V, this, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + std::placeholders::_5); + return this->cal_datas(list_A0, list_A1, threshold_V, flag_writable, func_DPcal_V); +} + +template +auto LRI_CV::cal_Cs( + const std::vector &list_A0, + const std::vector &list_A1, + const double threshold_C, + const bool flag_writable) +-> std::map>> +{ + ModuleBase::TITLE("LRI_CV","cal_Cs"); + const T_func_DPcal_data func_DPcal_C = std::bind( &LRI_CV::DPcal_C, this, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + std::placeholders::_5); + return this->cal_datas(list_A0, list_A1, threshold_C, flag_writable, func_DPcal_C); +} + + + +template +Tensor +LRI_CV::DPcal_V( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const Tdata_real threshold_V, + const bool flag_writable) +{ + pthread_rwlock_rdlock(&this->rwlock_Vw); + Tensor V = this->Vws[it0][it1][R]; + Tensor VT = this->Vws[it1][it0][-R]; + pthread_rwlock_unlock(&this->rwlock_Vw); + + if(!V && !VT) + { + V = this->m_abfs_abfs.cal_overlap_matrix( + it0, it1, {0,0,0}, R, + this->index_abfs, this->index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + if(V.norm(std::numeric_limits::max()) <= threshold_V) + V=Tensor({0}); // placeholder {0} for subsequent queries + if(flag_writable) + { + VT = V.transpose(); + pthread_rwlock_wrlock(&this->rwlock_Vw); + this->Vws[it0][it1][R] = V; + this->Vws[it1][it0][-R] = VT; + pthread_rwlock_unlock(&this->rwlock_Vw); + } + } + else if(V && !VT) + { + if(flag_writable) + { + VT = V.transpose(); + pthread_rwlock_wrlock(&this->rwlock_Vw); + this->Vws[it1][it0][-R] = VT; + pthread_rwlock_unlock(&this->rwlock_Vw); + } + } + else if(!V && VT) + { + V = VT.transpose(); + if(flag_writable) + { + pthread_rwlock_wrlock(&this->rwlock_Vw); + this->Vws[it0][it1][R] = V; + pthread_rwlock_unlock(&this->rwlock_Vw); + } + } + + if(!V.data->size()) + V = Tensor({}); + return V; +} + + + +template +Tensor +LRI_CV::DPcal_C( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const Tdata_real threshold_C, + const bool flag_writable) +{ + auto transpose12 = [](const Tensor &c_in) -> Tensor + { + Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); + for(size_t i0=0; i0rwlock_Cw); + const std::array, 2> + Cr = {this->Cws[it0][it1][R], + this->Cws[it1][it0][-R]}; + pthread_rwlock_unlock(&this->rwlock_Cw); + + if(Cr[0]) + { + return Cr[0].data->size() ? Cr[0] : Tensor({}); + } + else + { + if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) + { + const Tensor A = + this->m_abfslcaos_lcaos.cal_overlap_matrix( + it0, it1, {0,0,0}, {0,0,0}, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B); + const size_t sa=A.shape[0], sl0=A.shape[1], sl1=A.shape[2]; + const Tensor V = DPcal_V( it0, it0, {0,0,0}, 0.0, false); + const Tensor L = cal_I(V); + Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! + if(C.norm(std::numeric_limits::max()) <= threshold_C) + C=Tensor({0}); // placeholder {0} for subsequent queries + if(flag_writable) + { + pthread_rwlock_wrlock(&this->rwlock_Cw); + this->Cws[it0][it1][{0,0,0}] = C; + pthread_rwlock_unlock(&this->rwlock_Cw); + } + return C.data->size() ? C : Tensor({}); + } + else + { + const std::array, 2> + A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( + it0, it1, {0,0,0}, R, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + this->m_abfslcaos_lcaos.cal_overlap_matrix( + it1, it0, {0,0,0}, -R, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2)}; + const size_t sa0=A[0].shape[0], sa1=A[1].shape[0], sl0=A[0].shape[1], sl1=A[0].shape[2]; + + const std::vector>> + V = {{DPcal_V(it0, it0, {0,0,0}, 0.0, false), + DPcal_V(it0, it1, R, 0.0, false)}, + {DPcal_V(it1, it0, -R, 0.0, false), + DPcal_V(it1, it1, {0,0,0}, 0.0, false)}}; + + const std::vector>> + L = cal_I(V); + + std::array, 2> + C = {( L[0][0]*A[0].reshape({sa0,sl0*sl1}) + L[0][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa0,sl0,sl1}), + ( L[1][0]*A[0].reshape({sa0,sl0*sl1}) + L[1][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa1,sl0,sl1})}; + for(Tensor &c : C) + if(c.norm(std::numeric_limits::max()) <= threshold_C) + c=Tensor({0}); // placeholder {0} for subsequent queries + if(flag_writable) + { + pthread_rwlock_wrlock(&this->rwlock_Cw); + this->Cws[it0][it1][R] = C[0]; + this->Cws[it1][it0][-R] = transpose12(C[1]); + pthread_rwlock_unlock(&this->rwlock_Cw); + } + return C[0].data->size() ? C[0] : Tensor({}); + } + } // end if(!Cr[0]) +} + + + + +template +Tensor +LRI_CV::cal_I( const Tensor &m ) +{ + Inverse_Matrix I; + I.input(m); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output(); +} + +template +std::vector>> +LRI_CV::cal_I( const std::vector>> &ms ) +{ + Inverse_Matrix I; + I.input(ms); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); +} + +#endif \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs11.cpp b/source/module_ri/Matrix_Orbs11.cpp new file mode 100644 index 0000000000..f56dcc141c --- /dev/null +++ b/source/module_ri/Matrix_Orbs11.cpp @@ -0,0 +1,119 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#include "Matrix_Orbs11.h" + +#include "src_ri/exx_abfs.h" // tmp. for Exx_Abfs::Lmax +#include "src_pw/global.h" + +void Matrix_Orbs11::init( + const int mode, + const double kmesh_times, + const double rmesh_times) +{ + ModuleBase::TITLE("Matrix_Orbs11","init"); + + //========================================= + // (1) MOT: make overlap table. + //========================================= + this->MOT.allocate( + GlobalC::ORB.get_ntype(), // number of atom types + std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + static_cast(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space + GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table + GlobalC::ORB.get_dR(), // delta R, for making radial table +// GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space + GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 + int Lmax_used, Lmax; + this->MOT.init_Table_Spherical_Bessel (2, mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); +// this->MOT.init_OV_Tpair(); // for this->MOT.OV_L2plus1 +// this->MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? + + //========================================= + // (2) init Ylm Coef + //========================================= + //liaochen add 2010/4/29 + ModuleBase::Ylm::set_coefficients (); + + //========================================= + // (3) make Gaunt coefficients table + //========================================= + this->MGT.init_Gaunt_CH( Lmax ); + this->MGT.init_Gaunt( Lmax ); +} + +void Matrix_Orbs11::init_radial( + const std::vector>> &orb_A, + const std::vector>> &orb_B) +{ + ModuleBase::TITLE("Matrix_Orbs11","init_radial"); + for( size_t TA = 0; TA!=orb_A.size(); ++TA ) + for( size_t TB=0; TB!=orb_B.size(); ++TB ) + for( int LA=0; LA!=orb_A[TA].size(); ++LA ) + for( size_t NA=0; NA!=orb_A[TA][LA].size(); ++NA ) + for( int LB=0; LB!=orb_B[TB].size(); ++LB ) + for( size_t NB=0; NB!=orb_B[TB][LB].size(); ++NB ) + center2_orb11_s[TA][TB][LA][NA][LB].insert( + make_pair(NB, Center2_Orb::Orb11( + orb_A[TA][LA][NA], + orb_B[TB][LB][NB], + this->MOT, this->MGT))); +} + +void Matrix_Orbs11::init_radial( + const LCAO_Orbitals &orb_A, + const LCAO_Orbitals &orb_B) +{ + ModuleBase::TITLE("Matrix_Orbs11","init_radial"); + for( size_t TA = 0; TA!=orb_A.get_ntype(); ++TA ) + for( size_t TB=0; TB!=orb_B.get_ntype(); ++TB ) + for( int LA=0; LA<=orb_A.Phi[TA].getLmax(); ++LA ) + for( size_t NA=0; NA!=orb_A.Phi[TA].getNchi(LA); ++NA ) + for( int LB=0; LB<=orb_B.Phi[TB].getLmax(); ++LB ) + for( size_t NB=0; NB!=orb_B.Phi[TB].getNchi(LB); ++NB ) + center2_orb11_s[TA][TB][LA][NA][LB].insert( + make_pair(NB, Center2_Orb::Orb11( + orb_A.Phi[TA].PhiLN(LA,NA), + orb_B.Phi[TB].PhiLN(LB,NB), + this->MOT, this->MGT))); +} + +void Matrix_Orbs11::init_radial_table() +{ + ModuleBase::TITLE("Matrix_Orbs11","init_radial_table"); + for( auto &coA : center2_orb11_s ) + for( auto &coB : coA.second ) + for( auto &coC : coB.second ) + for( auto &coD : coC.second ) + for( auto &coE : coD.second ) + for( auto &coF : coE.second ) + coF.second.init_radial_table(); +} + +void Matrix_Orbs11::init_radial_table( const std::map>> &Rs ) +{ + ModuleBase::TITLE("Matrix_Orbs11","init_radial_table_Rs"); + for( const auto &RsA : Rs ) + for( const auto &RsB : RsA.second ) + { + if( auto* const center2_orb11_sAB = static_cast>>>*const>( + ModuleBase::GlobalFunc::MAP_EXIST(center2_orb11_s, RsA.first, RsB.first)) ) + { + std::set radials; + for( const double &R : RsB.second ) + { + const double position = R * GlobalC::ucell.lat0 / this->MOT.dr; + const size_t iq = static_cast(position); + for( size_t i=0; i!=4; ++i ) + radials.insert(iq+i); + } + for( auto &coC : *center2_orb11_sAB ) + for( auto &coD : coC.second ) + for( auto &coE : coD.second ) + for( auto &coF : coE.second ) + coF.second.init_radial_table(radials); + } + } +} \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h new file mode 100644 index 0000000000..11d7c78622 --- /dev/null +++ b/source/module_ri/Matrix_Orbs11.h @@ -0,0 +1,71 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef MATRIX_ORB11_H +#define MATRIX_ORB11_H + +#include "src_lcao/center2_orb-orb11.h" +#include "module_orbital/ORB_read.h" +#include "module_orbital/ORB_table_phi.h" +#include "module_orbital/ORB_gaunt_table.h" +#include "module_base/vector3.h" +#include "module_base/element_basis_index.h" + +#include + +#include +#include +#include + +class Matrix_Orbs11 +{ +public: + // mode: + // 1: + // 2: + void init( + const int mode, + const double kmesh_times, // extend Kcut, keep dK + const double rmesh_times); // extend Rcut, keep dR + + void init_radial( + const std::vector>> &orb_A, + const std::vector>> &orb_B); + void init_radial( + const LCAO_Orbitals &orb_A, + const LCAO_Orbitals &orb_B); + + void init_radial_table(); + void init_radial_table( const std::map>> &Rs ); // unit: ucell.lat0 + + enum class Matrix_Order{ AB, BA }; + + template + Tensor cal_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 + const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const; + +private: + ORB_table_phi MOT; + ORB_gaunt_table MGT; + + std::map>>>>> center2_orb11_s; + // this->center2_orb11_s[TA][TB][LA][NA][LB][NB] +}; + +#include "Matrix_Orbs11.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp new file mode 100644 index 0000000000..109b8256ad --- /dev/null +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -0,0 +1,65 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef MATRIX_ORB11_HPP +#define MATRIX_ORB11_HPP + +#include "Matrix_Orbs11.h" + +template +Tensor Matrix_Orbs11::cal_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, + const ModuleBase::Vector3 &tauB, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order ) const +{ + Tensor m; + const size_t sizeA = index_A[TA].count_size; + const size_t sizeB = index_B[TB].count_size; + switch(matrix_order) + { + case Matrix_Order::AB: m = Tensor({sizeA, sizeB}); break; + case Matrix_Order::BA: m = Tensor({sizeB, sizeA}); break; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + + for( const auto &co3 : center2_orb11_s.at(TA).at(TB) ) + { + const int LA = co3.first; + for( const auto &co4 : co3.second ) + { + const size_t NA = co4.first; + for( size_t MA=0; MA!=2*LA+1; ++MA ) + { + for( const auto &co5 : co4.second ) + { + const int LB = co5.first; + for( const auto &co6 : co5.second ) + { + const size_t NB = co6.first; + for( size_t MB=0; MB!=2*LB+1; ++MB ) + { + const Tdata overlap = co6.second.cal_overlap( tauA*GlobalC::ucell.lat0, tauB*GlobalC::ucell.lat0, MA, MB ); + const size_t iA = index_A[TA][LA][NA][MA]; + const size_t iB = index_B[TB][LB][NB][MB]; + switch(matrix_order) + { + case Matrix_Order::AB: m(iA,iB) = overlap; break; + case Matrix_Order::BA: m(iB,iA) = overlap; break; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + } + } + } + } + } + } + return m; +} + +#endif \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs21.cpp b/source/module_ri/Matrix_Orbs21.cpp new file mode 100644 index 0000000000..ab2f376ca5 --- /dev/null +++ b/source/module_ri/Matrix_Orbs21.cpp @@ -0,0 +1,139 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#include "Matrix_Orbs21.h" + +#include "src_ri/exx_abfs.h" // tmp. for Exx_Abfs::Lmax +#include "src_pw/global.h" + +void Matrix_Orbs21::init( + const int mode, + const double kmesh_times, + const double rmesh_times) +{ + ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init"); + //========================================= + // (1) MOT: make overlap table. + //========================================= + MOT.allocate( + GlobalC::ORB.get_ntype(), // number of atom types + std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + static_cast(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space + GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table + GlobalC::ORB.get_dR(), // delta R, for making radial table +// GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space + GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 + int Lmax_used, Lmax; + MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); +// MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 +// MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? + + //========================================= + // (2) init Ylm Coef + //========================================= + ModuleBase::Ylm::set_coefficients (); + + //========================================= + // (3) make Gaunt coefficients table + //========================================= + MGT.init_Gaunt_CH( 2*Lmax+1 ); // why +1 + MGT.init_Gaunt( 2*Lmax+1 ); +} + + + +void Matrix_Orbs21::init_radial( + const std::vector>> &orb_A1, + const std::vector>> &orb_A2, + const std::vector>> &orb_B ) +{ + ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial"); + + assert(orb_A1.size()==orb_A2.size()); + for( size_t TA=0; TA!=orb_A1.size(); ++TA ) + for( size_t TB=0; TB!=orb_B.size(); ++TB ) + for( int LA1=0; LA1!=orb_A1[TA].size(); ++LA1 ) + for( size_t NA1=0; NA1!=orb_A1[TA][LA1].size(); ++NA1 ) + for( int LA2=0; LA2!=orb_A2[TA].size(); ++LA2 ) + for( size_t NA2=0; NA2!=orb_A2[TA][LA2].size(); ++NA2 ) + for( int LB=0; LB!=orb_B[TB].size(); ++LB ) + for( size_t NB=0; NB!=orb_B[TB][LB].size(); ++NB ) + center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert( + make_pair(NB, Center2_Orb::Orb21( + orb_A1[TA][LA1][NA1], + orb_A2[TA][LA2][NA2], + orb_B[TB][LB][NB], + MOT, MGT))); +} + + +void Matrix_Orbs21::init_radial( + const std::vector>> &orb_A1, + const LCAO_Orbitals &orb_A2, + const LCAO_Orbitals &orb_B ) +{ + ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial"); + + assert( orb_A1.size() == orb_A2.get_ntype() ); + for( size_t TA=0; TA!=orb_A1.size(); ++TA ) + for( size_t TB=0; TB!=orb_B.get_ntype(); ++TB) + for( int LA1=0; LA1!=orb_A1[TA].size(); ++LA1 ) + for( size_t NA1=0; NA1!=orb_A1[TA][LA1].size(); ++NA1 ) + for( int LA2=0; LA2<=orb_A2.Phi[TA].getLmax(); ++LA2 ) + for( size_t NA2=0; NA2!=orb_A2.Phi[TA].getNchi(LA2); ++NA2 ) + for( int LB=0; LB<=orb_B.Phi[TB].getLmax(); ++LB ) + for( size_t NB=0; NB!=orb_B.Phi[TB].getNchi(LB); ++NB ) + center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB].insert( + make_pair(NB, Center2_Orb::Orb21( + orb_A1[TA][LA1][NA1], + orb_A2.Phi[TA].PhiLN(LA2,NA2), + orb_B.Phi[TB].PhiLN(LB,NB), + MOT, MGT))); +} + + +void Matrix_Orbs21::init_radial_table() +{ + ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial_table"); + + for( auto &coA : center2_orb21_s ) + for( auto &coB : coA.second ) + for( auto &coC : coB.second ) + for( auto &coD : coC.second ) + for( auto &coE : coD.second ) + for( auto &coF : coE.second ) + for( auto &coG : coF.second ) + for( auto &coH : coG.second ) + coH.second.init_radial_table(); +} + +void Matrix_Orbs21::init_radial_table( const std::map>> &Rs ) +{ + ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial_table_Rs"); + + for( const auto &RsA : Rs ) + for( const auto &RsB : RsA.second ) + { + if( auto* const center2_orb21_sAB = static_cast>>>>>*const>( + ModuleBase::GlobalFunc::MAP_EXIST(center2_orb21_s, RsA.first, RsB.first)) ) + { + std::set radials; + for( const double &R : RsB.second ) + { + const double position = R * GlobalC::ucell.lat0 / MOT.dr; + const size_t iq = static_cast(position); + for( size_t i=0; i!=4; ++i ) + radials.insert(iq+i); + } + for( auto &coC : *center2_orb21_sAB ) + for( auto &coD : coC.second ) + for( auto &coE : coD.second ) + for( auto &coF : coE.second ) + for( auto &coG : coF.second ) + for( auto &coH : coG.second ) + coH.second.init_radial_table(radials); + } + } +} diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h new file mode 100644 index 0000000000..c726b03cc3 --- /dev/null +++ b/source/module_ri/Matrix_Orbs21.h @@ -0,0 +1,75 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef MATRIX_ORB21_H +#define MATRIX_ORB21_H + +#include "src_lcao/center2_orb-orb21.h" +#include "module_orbital/ORB_read.h" +#include "module_orbital/ORB_table_phi.h" +#include "module_orbital/ORB_gaunt_table.h" +#include "module_base/vector3.h" +#include "module_base/element_basis_index.h" + +#include + +#include +#include +#include + +class Matrix_Orbs21 +{ +public: + // mode: + // 1: + void init( + const int mode, + const double kmesh_times, // extend Kcut, keep dK + const double rmesh_times); // extend Rcut, keep dR + + void init_radial( + const std::vector>> &orb_A1, + const std::vector>> &orb_A2, + const std::vector>> &orb_B ); + void init_radial( + const std::vector>> &orb_A1, + const LCAO_Orbitals &orb_A2, + const LCAO_Orbitals &orb_B ); + + void init_radial_table(); + void init_radial_table( const std::map>> &Rs ); // unit: ucell.lat0 + + enum class Matrix_Order{ A1A2B, A1BA2, A2A1B, A2BA1, BA1A2, BA2A1 }; + + template + Tensor cal_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 + const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 + const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const; + +private: + ORB_table_phi MOT; + ORB_gaunt_table MGT; + + std::map>>>>>>> center2_orb21_s; + // this->center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB][NB] +}; + +#include "Matrix_Orbs21.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp new file mode 100644 index 0000000000..349f886449 --- /dev/null +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -0,0 +1,87 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef MATRIX_ORB21_HPP +#define MATRIX_ORB21_HPP + +#include "Matrix_Orbs21.h" + +template +Tensor Matrix_Orbs21::cal_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, + const ModuleBase::Vector3 &tauB, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const +{ + Tensor m; + const size_t sizeA1 = index_A1[TA].count_size; + const size_t sizeA2 = index_A2[TA].count_size; + const size_t sizeB = index_B[TB].count_size; + switch(matrix_order) + { + case Matrix_Order::A1A2B: m = Tensor({sizeA1, sizeA2, sizeB}); std::cout<<"A1A2B"<({sizeA1, sizeB, sizeA2}); std::cout<<"A1BA2"<({sizeB, sizeA1, sizeA2}); std::cout<<"BA1A2"<({sizeB, sizeA2, sizeA1}); std::cout<<"BA2A1"<({sizeA2, sizeA1, sizeB}); std::cout<<"A2A1B"<({sizeA2, sizeB, sizeA1}); std::cout<<"A2BA1"< +#include + +// judge[is] = {s0, s1} +auto RI_2D_Comm::get_2D_judge(const Parallel_Orbitals &pv) +-> std::vector, std::set>> +{ + ModuleBase::TITLE("RI_2D_Comm","get_2D_judge"); + + const std::map nspin_b = {{1,1}, {2,1}, {4,2}}; + + std::vector> iat0_list(nspin_b.at(GlobalV::NSPIN)); + for(int iwt0_2D=0; iwt0_2D> iat1_list(nspin_b.at(GlobalV::NSPIN)); + for(int iwt1_2D=0; iwt1_2D, std::set>> judge(GlobalV::NSPIN); + switch(GlobalV::NSPIN) + { + case 1: + judge[0] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) ); + break; + case 2: + judge[0] = judge[1] = std::make_tuple( std::move(iat0_list[0]), std::move(iat1_list[0]) ); + break; + case 4: + for(int is0_b=0; is0_b<2; ++is0_b) + for(int is1_b=0; is1_b<2; ++is1_b) + { + const int is_b = RI_2D_Comm::get_is_block(-1, is0_b, is1_b); + judge[is_b] = std::make_tuple( iat0_list[is0_b], iat1_list[is1_b] ); + } + break; + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + return judge; +} + + +std::vector +RI_2D_Comm::get_ik_list(const int is_k) +{ + std::vector ik_list; + for(int ik=0; ik + +#include +#include +#include +#include +#include + +class RI_2D_Comm +{ + using TA = int; + using Tcell = int; + static const size_t Ndim = 3; + using TC = std::array; + using TAC = std::pair; + +public: + template + static std::vector>>> + split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv); + + // judge[is] = {s0, s1} + static std::vector, std::set>> + get_2D_judge(const Parallel_Orbitals &pv); + + template + static void add_Hexx( + const int ik, + const double alpha, + const std::vector>>> &Hs, + const Parallel_Orbitals &pv, + LCAO_Matrix &lm); + +private: + static std::vector get_ik_list(const int is_k); + inline static std::tuple get_iat_iw_is_block(const int iwt); + inline static int get_is_block(const int is_k, const int is_row_b, const int is_col_b); + inline static std::tuple split_is_block(const int is_b); + inline static int get_iwt(const int iat, const int iw_b, const int is_b); +}; + +#include "RI_2D_Comm.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp new file mode 100644 index 0000000000..6f40ae6beb --- /dev/null +++ b/source/module_ri/RI_2D_Comm.hpp @@ -0,0 +1,190 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef RI_2D_COMM_HPP +#define RI_2D_COMM_HPP + +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_pw/global.h" + +#include + +#include +#include +#include + +template +auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv) +-> std::vector>>> +{ + ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); + + const TC period = RI_Util::get_Born_vonKarmen_period(); + const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; + + std::vector>>> mRs_a2D(GlobalV::NSPIN); + for(int is_k=0; is_k ik_list = RI_2D_Comm::get_ik_list(is_k); + for(const TC &cell : RI_Util::get_Born_von_Karmen_cells(period)) + { + Tensor mR_2D; + for(const int ik : ik_list) + { + using Tdata_m = typename Tmatrix::type; + Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); + const Tdata_m frac = Global_Func::convert( + std::exp( -ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT + * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); + if(!mR_2D) + mR_2D = Global_Func::convert(mk_2D * frac); + else + mR_2D = mR_2D + Global_Func::convert(mk_2D * frac); + } + + for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D) + { + const int iwt0 = + ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() + ? pv.MatrixInfo.col_set[iwt0_2D] + : pv.MatrixInfo.row_set[iwt0_2D]; + int iat0, iw0_b, is0_b; + std::tie(iat0,iw0_b,is0_b) = RI_2D_Comm::get_iat_iw_is_block(iwt0); + const int it0 = GlobalC::ucell.iat2it[iat0]; + for(int iwt1_2D=0; iwt1_2D!=mR_2D.shape[1]; ++iwt1_2D) + { + const int iwt1 = + ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() + ? pv.MatrixInfo.row_set[iwt1_2D] + : pv.MatrixInfo.col_set[iwt1_2D]; + int iat1, iw1_b, is1_b; + std::tie(iat1,iw1_b,is1_b) = RI_2D_Comm::get_iat_iw_is_block(iwt1); + const int it1 = GlobalC::ucell.iat2it[iat1]; + + const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); + Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; + if(!mR_a2D) + mR_a2D = Tensor({GlobalC::ucell.atoms[it0].nw, GlobalC::ucell.atoms[it1].nw}); + mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); + } + } + } + } + return mRs_a2D; +} + + +template +void RI_2D_Comm::add_Hexx( + const int ik, + const double alpha, + const std::vector>>> &Hs, + const Parallel_Orbitals &pv, + LCAO_Matrix &lm) +{ + ModuleBase::TITLE("RI_2D_Comm","add_Hexx"); + + const std::map> is_list = {{1,{0}}, {2,{GlobalC::kv.isk[ik]}}, {4,{0,1,2,3}}}; + for(const int is_b : is_list.at(GlobalV::NSPIN)) + { + int is0_b, is1_b; + std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is_b); + for(const auto &Hs_tmpA : Hs[is_b]) + { + const TA &iat0 = Hs_tmpA.first; + for(const auto &Hs_tmpB : Hs_tmpA.second) + { + const TA &iat1 = Hs_tmpB.first.first; + const TC &cell1 = Hs_tmpB.first.second; + const std::complex frac = alpha + * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec)) ); + const Tensor &H = Hs_tmpB.second; + for(size_t iw0_b=0; iw0_b(H(iw0_b, iw1_b)) * Global_Func::convert(frac), + 'L', lm.Hloc.data()); + else + lm.set_HSk(iwt0, iwt1, + Global_Func::convert>(H(iw0_b, iw1_b)) * frac, + 'L', -1); + } + } + } + } + } +} + +std::tuple +RI_2D_Comm::get_iat_iw_is_block(const int iwt) +{ + const int iat = GlobalC::ucell.iwt2iat[iwt]; + const int iw = GlobalC::ucell.iwt2iw[iwt]; + switch(GlobalV::NSPIN) + { + case 1: case 2: + return std::make_tuple(iat, iw, 0); + case 4: + return std::make_tuple(iat, iw/2, iw%2); + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + +int RI_2D_Comm::get_is_block(const int is_k, const int is_row_b, const int is_col_b) +{ + switch(GlobalV::NSPIN) + { + case 1: return 0; + case 2: return is_k; + case 4: return is_row_b*2+is_col_b; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + +std::tuple +RI_2D_Comm::split_is_block(const int is_b) +{ + switch(GlobalV::NSPIN) + { + case 1: case 2: + return {0,0}; + case 4: + return {is_b/2, is_b%2}; + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } +} + + + +int RI_2D_Comm::get_iwt(const int iat, const int iw_b, const int is_b) +{ + const int it = GlobalC::ucell.iat2it[iat]; + const int ia = GlobalC::ucell.iat2ia[iat]; + int iw=-1; + switch(GlobalV::NSPIN) + { + case 1: case 2: + iw = iw_b; break; + case 4: + iw = iw_b*2+is_b; break; + default: + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + const int iwt = GlobalC::ucell.itiaiw2iwt(it,ia,iw); + return iwt; +} + +#endif \ No newline at end of file diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h new file mode 100644 index 0000000000..e32f43dca5 --- /dev/null +++ b/source/module_ri/RI_Util.h @@ -0,0 +1,55 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef RI_UTIL_H +#define RI_UTIL_H + +#include "src_pw/global.h" + +#include +#include + +#include + +namespace RI_Util +{ + inline std::array + get_Born_vonKarmen_period() + { + return std::array{GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + } + + template + std::vector> + get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ); + + template + std::array + Vector3_to_array3(const ModuleBase::Vector3 &v) + { + return std::array {v.x, v.y, v.z}; + }; + template + ModuleBase::Vector3 + array3_to_Vector3(const std::array &v) + { + return ModuleBase::Vector3 {v[0], v[1], v[2]}; + }; + + template + Tensor + Matrix_to_Tensor(const Tmatrix &m_old) + { + Tensor m_new({m_old.nr, m_old.nc}); + for(int ir=0; ir(m_old(ir,ic)); + return m_new; + } +} + +#include "RI_Util.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp new file mode 100644 index 0000000000..8fd9c39fa5 --- /dev/null +++ b/source/module_ri/RI_Util.hpp @@ -0,0 +1,63 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef RI_UTIL_HPP +#define RI_UTIL_HPP + +#include "RI_Util.h" + +namespace RI_Util +{ + template + std::vector> + get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) + { + using namespace Array_Operator; + std::vector> Born_von_Karman_cells; + for( int c=0; c{c} % Born_von_Karman_period ); + return Born_von_Karman_cells; + } + + template + std::vector> + get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) + { + using namespace Array_Operator; + + std::array sub_Born_von_Karman_period; + for(int i=0; i> Born_von_Karman_cells; + for( const std::array &sub_cell : get_Born_von_Karmen_cells(sub_Born_von_Karman_period) ) + for( Tcell c=0; c cell; + for(int i=0; i{c} % std::array{Born_von_Karman_period.back()})[0]; + Born_von_Karman_cells.emplace_back(std::move(cell)); + } + return Born_von_Karman_cells; + } + + /* example for Ndim=3: + template + std::vector> + get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) + { + using namespace Array_Operator; + std::vector> Born_von_Karman_cells; + for( int ix=0; ix{ix,iy,iz} % Born_von_Karman_period ); + return Born_von_Karman_cells; + } + */ +} + +#endif \ No newline at end of file diff --git a/source/module_xc/exx_global.h b/source/module_xc/exx_global.h deleted file mode 100644 index 292fa7818f..0000000000 --- a/source/module_xc/exx_global.h +++ /dev/null @@ -1,22 +0,0 @@ -#ifndef EXX_GLOBAL_H -#define EXX_GLOBAL_H - -#include "xc_functional.h" - -struct Exx_Global -{ - enum class Hybrid_Type {No,HF,PBE0,HSE,Generate_Matrix}; - struct Exx_Info - { - Exx_Global::Hybrid_Type hybrid_type; - - double hybrid_alpha = 0.25; - double hse_omega = 0.11; - - bool separate_loop = true; - size_t hybrid_step = 1; - }; - Exx_Info info; -}; - -#endif diff --git a/source/module_xc/exx_info.h b/source/module_xc/exx_info.h new file mode 100644 index 0000000000..7590d075ea --- /dev/null +++ b/source/module_xc/exx_info.h @@ -0,0 +1,67 @@ +#ifndef EXX_INFO_H +#define EXX_INFO_H + +#include "xc_functional.h" + +struct Exx_Info +{ + enum class Hybrid_Type {No,HF,PBE0,HSE,Generate_Matrix}; + + struct Exx_Info_Global + { + Exx_Info::Hybrid_Type hybrid_type; + + double hybrid_alpha = 0.25; + double hse_omega = 0.11; + + bool separate_loop = true; + size_t hybrid_step = 1; + }; + Exx_Info_Global info_global; + + + + struct Exx_Info_Lip + { + const Exx_Info::Hybrid_Type &hybrid_type; + + const double &hse_omega; + double lambda; + + Exx_Info_Lip( const Exx_Info::Exx_Info_Global &info_global ) + :hybrid_type(info_global.hybrid_type), + hse_omega(info_global.hse_omega){} + }; + Exx_Info_Lip info_lip; + + + + struct Exx_Info_RI + { + const Exx_Info::Hybrid_Type &hybrid_type; + + const double &hse_omega; + + double pca_threshold = 0; + std::vector files_abfs; + double C_threshold = 0; + double V_threshold = 0; + double dm_threshold = 0; + double cauchy_threshold = 0; + double ccp_threshold = 0; + double ccp_rmesh_times = 10; + double kmesh_times = 4; + + Exx_Info_RI( const Exx_Info::Exx_Info_Global &info_global ) + :hybrid_type(info_global.hybrid_type), + hse_omega(info_global.hse_omega){} + }; + Exx_Info_RI info_ri; + + + Exx_Info() + :info_lip(this->info_global), + info_ri(this->info_global){} +}; + +#endif diff --git a/source/module_xc/xc_functional.cpp b/source/module_xc/xc_functional.cpp index 1c58f7374d..1ee1bf88e2 100644 --- a/source/module_xc/xc_functional.cpp +++ b/source/module_xc/xc_functional.cpp @@ -219,17 +219,17 @@ std::vector XC_Functional::init_func(const int xc_polarized) if( id == XC_HYB_GGA_XC_PBEH ) // PBE0 { add_func( XC_HYB_GGA_XC_PBEH ); - double parameter_hse[3] = { GlobalC::exx_global.info.hybrid_alpha, - GlobalC::exx_global.info.hse_omega, - GlobalC::exx_global.info.hse_omega }; + double parameter_hse[3] = { GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_info.info_global.hse_omega, + GlobalC::exx_info.info_global.hse_omega }; xc_func_set_ext_params(&funcs.back(), parameter_hse); } else if( id == XC_HYB_GGA_XC_HSE06 ) // HSE06 hybrid functional { add_func( XC_HYB_GGA_XC_HSE06 ); - double parameter_hse[3] = { GlobalC::exx_global.info.hybrid_alpha, - GlobalC::exx_global.info.hse_omega, - GlobalC::exx_global.info.hse_omega }; + double parameter_hse[3] = { GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_info.info_global.hse_omega, + GlobalC::exx_info.info_global.hse_omega }; xc_func_set_ext_params(&funcs.back(), parameter_hse); } else diff --git a/source/module_xc/xc_functional.h b/source/module_xc/xc_functional.h index bf398b030a..8c0efcb9c4 100644 --- a/source/module_xc/xc_functional.h +++ b/source/module_xc/xc_functional.h @@ -15,7 +15,7 @@ #include "../module_base/global_variable.h" #include "../module_base/vector3.h" #include "../module_base/matrix.h" -#include "exx_global.h" +#include "exx_info.h" #include "../module_pw/pw_basis_k.h" class XC_Functional { diff --git a/source/src_external/src_test/module_ri/Inverse_Matrix-test.h b/source/src_external/src_test/module_ri/Inverse_Matrix-test.h new file mode 100644 index 0000000000..355c31fbb1 --- /dev/null +++ b/source/src_external/src_test/module_ri/Inverse_Matrix-test.h @@ -0,0 +1,138 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef INVERSE_MATRIX_TEST_H +#define INVERSE_MATRIX_TEST_H + +#include "module_ri/Inverse_Matrix.h" +#include + +namespace Inverse_Matrix_Test +{ + template + Tensor init_Tensor(const std::vector &shape) + { + Tensor t(shape); + for(size_t i=0; isize(); ++i) + t.ptr()[i] = i; + return t; + } + + template + Tensor init_Tensor2(const std::vector &shape) + { + Tensor t(shape); + for(size_t i0=0; i0 + void test_input_output() + { + Inverse_Matrix inv; + + const size_t n_all = 5; + const std::vector n0 = {2,3}; + const std::vector n1 = {1,2,2}; + + Tensor m = init_Tensor({n_all,n_all}); + + std::vector>> ms(n0.size(), std::vector>(n1.size())); + for(size_t Im0=0; Im0({n0[Im0], n1[Im1]}); + + inv.input(m); + std::cout< + void test_inverse() + { + Tensor t = init_Tensor2({5,5}); + Inverse_Matrix inv; + inv.input(t); + inv.cal_inverse(Inverse_Matrix::Method::potrf); + //inv.cal_inverse(Inverse_Matrix::Method::syev); + Tensor tI = inv.output(); + + std::cout<Run(istep-1,GlobalC::ucell); eiter += p_esolver->getniter(); - if( elec.iter==1 || hybrid_step==GlobalC::exx_global.info.hybrid_step-1 ) // exx converge + if( elec.iter==1 || hybrid_step==GlobalC::exx_info.info_global.hybrid_step-1 ) // exx converge break; XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); GlobalC::exx_lip.cal_exx(); diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index 8651f88ede..a737afced2 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -98,17 +98,35 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector d // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4) { - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) //HF + if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) //HF { - GlobalC::exx_lcao.add_Hexx(ik,1, *this->LM); + //GlobalC::exx_lcao.add_Hexx(ik, 1, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_lri_double.Hexxs, + *this->LM->ParaV, + *this->LM); } - else if( Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 + else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha, *this->LM); + //GlobalC::exx_lcao.add_Hexx(ik, GlobalC::exx_info.info_global.hybrid_alpha, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_lri_double.Hexxs, + *this->LM->ParaV, + *this->LM); } - else if( Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // HSE + else if( Exx_Info::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // HSE { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha, *this->LM); + //GlobalC::exx_lcao.add_Hexx(ik, GlobalC::exx_info.info_global.hybrid_alpha, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_lri_double.Hexxs, + *this->LM->ParaV, + *this->LM); } } #endif @@ -247,18 +265,36 @@ void LCAO_Hamilt::calculate_Hk(const int &ik) // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4) { - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF + if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF { - GlobalC::exx_lcao.add_Hexx(ik,1, *this->LM); + //GlobalC::exx_lcao.add_Hexx(ik,1, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + 1, + GlobalC::exx_lri_complex.Hexxs, + *this->LM->ParaV, + *this->LM); } - else if( Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 + else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha, *this->LM); - } - else if( Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // HSE - { - GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_global.info.hybrid_alpha, *this->LM); + //GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_info.info_global.hybrid_alpha, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_lri_complex.Hexxs, + *this->LM->ParaV, + *this->LM); } + else if( Exx_Info::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // HSE + { + //GlobalC::exx_lcao.add_Hexx(ik,GlobalC::exx_info.info_global.hybrid_alpha, *this->LM); + RI_2D_Comm::add_Hexx( + ik, + GlobalC::exx_info.info_global.hybrid_alpha, + GlobalC::exx_lri_complex.Hexxs, + *this->LM->ParaV, + *this->LM); + } } #endif } @@ -791,9 +827,9 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int ¤t_spin, const double &sp } #ifdef __MPI - if (GlobalC::exx_global.info.hybrid_type==Exx_Global::Hybrid_Type::HF - || GlobalC::exx_global.info.hybrid_type==Exx_Global::Hybrid_Type::PBE0 - || GlobalC::exx_global.info.hybrid_type==Exx_Global::Hybrid_Type::HSE) + if (GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HF + || GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::PBE0 + || GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HSE) { calculate_HR_exx_sparse(current_spin, sparse_threshold); } @@ -1061,11 +1097,11 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double { ModuleBase::matrix HexxR_tmp; if(GlobalV::GAMMA_ONLY_LOCAL) - HexxR_tmp = GlobalC::exx_global.info.hybrid_alpha + HexxR_tmp = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lcao.Hexx_para.HK_Gamma_m2D[ik] * (GlobalC::kv.wk[ik] * frac); else - HexxR_tmp = GlobalC::exx_global.info.hybrid_alpha + HexxR_tmp = GlobalC::exx_info.info_global.hybrid_alpha * (GlobalC::exx_lcao.Hexx_para.HK_K_m2D[ik] * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (R*GlobalC::ucell.latvec)) )).real() * (GlobalC::kv.wk[ik] * frac); diff --git a/source/src_lcao/exx_lip.cpp b/source/src_lcao/exx_lip.cpp index d9f244b256..3de0609746 100644 --- a/source/src_lcao/exx_lip.cpp +++ b/source/src_lcao/exx_lip.cpp @@ -14,49 +14,44 @@ #include #include "../src_parallel/parallel_global.h" -#include "../src_external/src_test/test_function.h" - -Exx_Lip::Exx_Lip( const Exx_Global::Exx_Info &info_global ) +Exx_Lip::Exx_Lip( const Exx_Info::Exx_Info_Lip &info_in ) :init_finish(false), - info(info_global), + info(info_in), exx_matrix(NULL), exx_energy(0){} -Exx_Lip::Exx_Info::Exx_Info( const Exx_Global::Exx_Info &info_global ) - :hybrid_type(info_global.hybrid_type), - hse_omega(info_global.hse_omega){} - void Exx_Lip::cal_exx() { ModuleBase::TITLE("Exx_Lip","cal_exx"); - auto my_time = [](timeval &t_begin) -> double - { - const double time_during = cal_time(t_begin); - gettimeofday(&t_begin, NULL); - return time_during; - }; - auto cout_t = [](const std::string &name, const double t) - { - std::cout< double +// { +// const double time_during = cal_time(t_begin); +// gettimeofday(&t_begin, NULL); +// return time_during; +// }; +// auto cout_t = [](const std::string &name, const double t) +// { +// std::cout<kv_ptr->nks; ++ik) { phi_cal(k_pack, ik); -t_phi_cal += my_time(t); +//t_phi_cal += my_time(t); judge_singularity(ik); for( int iw_l=0; iw_l (0.0,0.0); - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) { sum2_factor = 0.0; if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) @@ -69,30 +64,30 @@ t_phi_cal += my_time(t); { int iq = (ik<(k_pack->kv_ptr->nks/GlobalV::NSPIN)) ? (iq_tmp%(q_pack->kv_ptr->nks/GlobalV::NSPIN)) : (iq_tmp%(q_pack->kv_ptr->nks/GlobalV::NSPIN)+(q_pack->kv_ptr->nks/GlobalV::NSPIN)); qkg2_exp(ik, iq); -t_qkg2_exp += my_time(t); +//t_qkg2_exp += my_time(t); for( int ib=0; ib(0.0,0.0); - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) { sum2_factor = 0.0; if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) @@ -140,7 +135,7 @@ void Exx_Lip::cal_exx() for( int ib=0; ib [GlobalV::NLOCAL*GlobalV::NLOCAL]; - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { b0 = new std::complex [GlobalV::NLOCAL]; @@ -277,7 +272,7 @@ Exx_Lip::~Exx_Lip() delete[] sum1; sum1=NULL; - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { delete[] b0; b0=NULL; @@ -436,7 +431,7 @@ void Exx_Lip::qkg2_exp(int ik, int iq) for( int ig=0; ignpw; ++ig) { const double qkg2 = ( (q_pack->kv_ptr->kvec_c[iq] - k_pack->kv_ptr->kvec_c[ik] + rho_basis->gcar[ig]) *(ModuleBase::TWO_PI/ucell_ptr->lat0)).norm2(); - if( (Exx_Global::Hybrid_Type::PBE0==info.hybrid_type) || (Exx_Global::Hybrid_Type::HF==info.hybrid_type) ) + if( (Exx_Info::Hybrid_Type::PBE0==info.hybrid_type) || (Exx_Info::Hybrid_Type::HF==info.hybrid_type) ) { if( abs(qkg2)<1e-10 ) recip_qkg2[ig] = 0.0; // 0 to ignore bb/qkg2 when qkg2==0 @@ -445,7 +440,7 @@ void Exx_Lip::qkg2_exp(int ik, int iq) sum2_factor += recip_qkg2[ig] * exp(-info.lambda*qkg2) ; recip_qkg2[ig] = sqrt(recip_qkg2[ig]); } - else if(Exx_Global::Hybrid_Type::HSE==info.hybrid_type) + else if(Exx_Info::Hybrid_Type::HSE==info.hybrid_type) { if( abs(qkg2)<1e-10 ) recip_qkg2[ig] = 1.0/(2*info.hse_omega); @@ -488,7 +483,7 @@ void Exx_Lip::b_cal( int ik, int iq, int ib) } std::complex * const b_w = b+iw*rho_basis->npw; rho_basis->real2recip( porter, b_w); - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) if((iq==iq_vecik) && (gzero_rank_in_pool==GlobalV::RANK_IN_POOL)) /// need to check while use k_point parallel b0[iw] = b_w[rho_basis->ig_gge0]; @@ -525,7 +520,7 @@ void Exx_Lip::b_sum( int iq, int ib) // Peize Lin change 2019-04-14 void Exx_Lip::sum_all(int ik) { double sum2_factor_g(0.0); - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) #ifdef __MPI MPI_Reduce( &sum2_factor, &sum2_factor_g, 1, MPI_DOUBLE, MPI_SUM, gzero_rank_in_pool, POOL_WORLD); #endif @@ -538,7 +533,7 @@ void Exx_Lip::sum_all(int ik) for( int iw_r=0; iw_romega *sum1[iw_l*GlobalV::NLOCAL+iw_r]); - if( Exx_Global::Hybrid_Type::HF==info.hybrid_type || Exx_Global::Hybrid_Type::PBE0==info.hybrid_type ) + if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { exx_matrix[ik][iw_l][iw_r] += 2.0* (4*ModuleBase::PI/ucell_ptr->omega *sum3[iw_l][iw_r] *sum2_factor_g ); diff --git a/source/src_lcao/exx_lip.h b/source/src_lcao/exx_lip.h index 1eadcaf8f8..d2b5f1c7ff 100644 --- a/source/src_lcao/exx_lip.h +++ b/source/src_lcao/exx_lip.h @@ -8,7 +8,7 @@ #include "../module_base/complexmatrix.h" #include "../module_base/vector3.h" #include "../src_pw/hamilt.h" -#include "../module_xc/exx_global.h" +#include "../module_xc/exx_info.h" #include "../module_pw/pw_basis_k.h" class K_Vectors; @@ -18,20 +18,10 @@ class UnitCell_pseudo; class Exx_Lip { public: - Exx_Lip( const Exx_Global::Exx_Info &info_global ); + Exx_Lip( const Exx_Info::Exx_Info_Lip &info_in ); ~Exx_Lip(); - struct Exx_Info - { - const Exx_Global::Hybrid_Type &hybrid_type; - - const double &hse_omega; - - double lambda; - - Exx_Info( const Exx_Global::Exx_Info &info_global ); - }; - Exx_Info info; + const Exx_Info::Exx_Info_Lip &info; void init(K_Vectors *kv_ptr_in, wavefunc *wf_ptr_in, ModulePW::PW_Basis_K *wfc_basis_in, ModulePW::PW_Basis *rho_basis_in, UnitCell_pseudo *ucell_ptr_in); void cal_exx(); diff --git a/source/src_lcao/global_fp.cpp b/source/src_lcao/global_fp.cpp index 8783ad59f7..578b904450 100644 --- a/source/src_lcao/global_fp.cpp +++ b/source/src_lcao/global_fp.cpp @@ -7,6 +7,8 @@ Grid_Driver GridD(GlobalV::test_deconstructor, GlobalV::test_grid_driver,GlobalV SubGrid_oper SGO; //mohan add 2012-01-12 #ifdef __MPI //liyuanbo 2022/2/23 -Exx_Lcao exx_lcao(GlobalC::exx_global.info); // Peize Lin add 2016-12-03 +Exx_Lcao exx_lcao(GlobalC::exx_info.info_global); // Peize Lin add 2016-12-03 +Exx_LRI exx_lri_double(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06 +Exx_LRI> exx_lri_complex(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06 #endif } diff --git a/source/src_lcao/global_fp.h b/source/src_lcao/global_fp.h index 981f53d30a..60fef4deba 100644 --- a/source/src_lcao/global_fp.h +++ b/source/src_lcao/global_fp.h @@ -14,6 +14,7 @@ #include "../src_parallel/subgrid_oper.h" #ifdef __EXX #include "../src_ri/exx_lcao.h" +#include "module_ri/Exx_LRI.h" #endif namespace GlobalC @@ -23,6 +24,8 @@ extern Pdiag_Double ParaO; extern SubGrid_oper SGO; //mohan add 2012-01-12 #ifdef __EXX extern Exx_Lcao exx_lcao; // Peize Lin add 2016-12-03 +extern Exx_LRI exx_lri_double; // Peize Lin add 2022-08-06 +extern Exx_LRI> exx_lri_complex; // Peize Lin add 2022-08-06 #endif } #endif diff --git a/source/src_parallel/parallel_global.cpp b/source/src_parallel/parallel_global.cpp index 5ee40751e4..f834c50d9e 100644 --- a/source/src_parallel/parallel_global.cpp +++ b/source/src_parallel/parallel_global.cpp @@ -151,11 +151,11 @@ void Parallel_Global::read_mpi_parameters(int argc,char **argv) #ifdef __MPI #ifdef _OPENMP int provided; - MPI_Init_thread(&argc,&argv,MPI_THREAD_SERIALIZED,&provided); - if( provided != MPI_THREAD_SERIALIZED ) - GlobalV::ofs_warning<<"MPI_Init_thread request "<exx = exx_energy(); } - else if( Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 or HSE + else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || + Exx_Info::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 or HSE { - this->exx = GlobalC::exx_global.info.hybrid_alpha * exx_energy(); + this->exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_energy(); } return; diff --git a/source/src_pw/global.cpp b/source/src_pw/global.cpp index 640f997487..e41297a306 100644 --- a/source/src_pw/global.cpp +++ b/source/src_pw/global.cpp @@ -15,8 +15,8 @@ wavefunc wf; Hamilt hm; #ifdef __LCAO #ifdef __MPI -Exx_Global exx_global; -Exx_Lip exx_lip(exx_global.info); +Exx_Info exx_info; +Exx_Lip exx_lip(exx_info.info_lip); #endif #endif pseudopot_cell_vnl ppcell; diff --git a/source/src_pw/global.h b/source/src_pw/global.h index 819c8de95d..842c72492d 100644 --- a/source/src_pw/global.h +++ b/source/src_pw/global.h @@ -10,7 +10,7 @@ #include "VNL_in_pw.h" #include "charge_broyden.h" #include "energy.h" -#include "../module_xc/exx_global.h" +#include "../module_xc/exx_info.h" #include "hamilt.h" #include "klist.h" #include "magnetism.h" @@ -318,7 +318,7 @@ extern ModulePW::PW_Basis_K* wfcpw; extern energy en; extern wavefunc wf; extern Hamilt hm; -extern Exx_Global exx_global; +extern Exx_Info exx_info; extern Exx_Lip exx_lip; extern pseudopot_cell_vnl ppcell; } // namespace GlobalC diff --git a/source/src_pw/hamilt_pw_old.cpp b/source/src_pw/hamilt_pw_old.cpp index e105b94f7d..312c0003c1 100644 --- a/source/src_pw/hamilt_pw_old.cpp +++ b/source/src_pw/hamilt_pw_old.cpp @@ -156,14 +156,14 @@ void Hamilt_PW::diagH_subspace( }; if(XC_Functional::get_func_type()==4) { - if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF + if ( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF { add_Hexx(1); } - else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type) // PBE0 or HSE + else if (Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // PBE0 or HSE { - add_Hexx(GlobalC::exx_global.info.hybrid_alpha); + add_Hexx(GlobalC::exx_info.info_global.hybrid_alpha); } } } @@ -185,11 +185,11 @@ void Hamilt_PW::diagH_subspace( #ifdef __MPI if("lcao_in_pw"==GlobalV::BASIS_TYPE) { - switch(GlobalC::exx_global.info.hybrid_type) + switch(GlobalC::exx_info.info_global.hybrid_type) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::HSE: + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::HSE: GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; break; } diff --git a/source/src_pw/run_md_pw.cpp b/source/src_pw/run_md_pw.cpp index 9b4380afaf..2899e130d6 100644 --- a/source/src_pw/run_md_pw.cpp +++ b/source/src_pw/run_md_pw.cpp @@ -211,7 +211,7 @@ void Run_MD_PW::md_force_virial( Electrons elec; #ifdef __LCAO #ifdef __MPI - if (Exx_Global::Hybrid_Type::No == GlobalC::exx_global.info.hybrid_type) + if (Exx_Info::Hybrid_Type::No == GlobalC::exx_info.info_global.hybrid_type) { #endif #endif @@ -220,19 +220,19 @@ void Run_MD_PW::md_force_virial( #ifdef __LCAO #ifdef __MPI } - else if (Exx_Global::Hybrid_Type::Generate_Matrix == GlobalC::exx_global.info.hybrid_type) + else if (Exx_Info::Hybrid_Type::Generate_Matrix == GlobalC::exx_info.info_global.hybrid_type) { throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } else // Peize Lin add 2019-03-09 { - if (GlobalC::exx_global.info.separate_loop) + if (GlobalC::exx_info.info_global.separate_loop) { - for (size_t hybrid_step = 0; hybrid_step != GlobalC::exx_global.info.hybrid_step; ++hybrid_step) + for (size_t hybrid_step = 0; hybrid_step != GlobalC::exx_info.info_global.hybrid_step; ++hybrid_step) { p_esolver->Run(istep,GlobalC::ucell); eiter += p_esolver->getniter(); - if (elec.iter == 1 || hybrid_step == GlobalC::exx_global.info.hybrid_step - 1) // exx converge + if (elec.iter == 1 || hybrid_step == GlobalC::exx_info.info_global.hybrid_step - 1) // exx converge break; XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); GlobalC::exx_lip.cal_exx(); diff --git a/source/src_ri/exx_lcao.cpp b/source/src_ri/exx_lcao.cpp index 2670b50369..8f5ac9a80c 100644 --- a/source/src_ri/exx_lcao.cpp +++ b/source/src_ri/exx_lcao.cpp @@ -63,7 +63,7 @@ static ModuleBase::matrix transform ( // Peize Lin test -Exx_Lcao::Exx_Lcao( const Exx_Global::Exx_Info &info_global ) +Exx_Lcao::Exx_Lcao( const Exx_Info::Exx_Info_Global &info_global ) :kmesh_times(4), info(info_global) { @@ -191,7 +191,7 @@ Exx_Lcao::Exx_Lcao( const Exx_Global::Exx_Info &info_global ) }; } -Exx_Lcao::Exx_Info::Exx_Info( const Exx_Global::Exx_Info &info_global ) +Exx_Lcao::Exx_Info_Lcao::Exx_Info_Lcao( const Exx_Info::Exx_Info_Global &info_global ) :hybrid_type(info_global.hybrid_type), hse_omega(info_global.hse_omega){} @@ -531,7 +531,7 @@ gettimeofday( &t_start_all, NULL); // DM.flag_mix = false; // Peize Lin test #ifdef __MPI - if(GlobalC::exx_global.info.separate_loop) + if(GlobalC::exx_info.info_global.separate_loop) { Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; Hexx_para.mixing_beta = 0; @@ -642,10 +642,10 @@ ofs_mpi<<"TIME@ Exx_Abfs::Construct_Orbs::abfs\t"<abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, info.ccp_rmesh_times ); break; - case Exx_Global::Hybrid_Type::HSE: + case Exx_Info::Hybrid_Type::HSE: abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",info.hse_omega}}, info.ccp_rmesh_times ); break; default: throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; diff --git a/source/src_ri/exx_lcao.h b/source/src_ri/exx_lcao.h index c68782e641..577b0a86f8 100644 --- a/source/src_ri/exx_lcao.h +++ b/source/src_ri/exx_lcao.h @@ -10,7 +10,7 @@ #include "exx_abfs-screen-schwarz.h" #include "exx_abfs-screen-cauchy.h" #include "../module_base/element_basis_index.h" -#include "../module_xc/exx_global.h" +#include "../module_xc/exx_info.h" #include "src_lcao/local_orbital_charge.h" #if EXX_DM==1 @@ -33,7 +33,7 @@ class Exx_Lcao { public: struct{ std::string process; std::string thread; std::string matrix; } test_dir; // Peize Lin test - Exx_Lcao( const Exx_Global::Exx_Info &info_global ); // Peize Lin test + Exx_Lcao( const Exx_Info::Exx_Info_Global &info_global ); // Peize Lin test public: void init(); void cal_exx_ions(const Parallel_Orbitals &pv); @@ -94,9 +94,9 @@ class Exx_Lcao Exx_Abfs::Screen::Cauchy cauchy; public: - struct Exx_Info + struct Exx_Info_Lcao { - const Exx_Global::Hybrid_Type &hybrid_type; + const Exx_Info::Hybrid_Type &hybrid_type; const double &hse_omega; @@ -112,9 +112,9 @@ class Exx_Lcao Exx_Lcao::Distribute_Type distribute_type; - Exx_Info( const Exx_Global::Exx_Info &info_global ); + Exx_Info_Lcao( const Exx_Info::Exx_Info_Global &info_global ); }; - Exx_Info info; + Exx_Info_Lcao info; friend class Local_Orbital_Charge; friend class LCAO_Hamilt; From 28a6988997a78e3ece9b6c92b44fc7f8ac6c6304 Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 7 Sep 2022 17:02:23 +0800 Subject: [PATCH 03/40] 1. add energy in class Exx_LRI --- source/module_ri/Exx_LRI.h | 1 + source/module_ri/Exx_LRI.hpp | 18 +++++++++++++++++- source/module_ri/LRI_CV.hpp | 9 ++++++++- source/module_ri/Matrix_Orbs21.hpp | 12 ++++++------ source/module_ri/RI_2D_Comm.hpp | 6 ++++++ source/src_pw/energy.cpp | 6 +++++- 6 files changed, 43 insertions(+), 9 deletions(-) diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index bc943c2bfd..1934d71ced 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -34,6 +34,7 @@ class Exx_LRI void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); std::vector< std::map>>> Hexxs; + Tdata get_energy() const; private: const Exx_Info::Exx_Info_RI &info; diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index a65c170e7c..71d1ad3737 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -13,6 +13,8 @@ #include "src_ri/exx_abfs-util.h" #include "src_ri/exx_abfs-io.h" #include "src_ri/conv_coulomb_pot_k.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" #include #include @@ -21,6 +23,7 @@ template void Exx_LRI::init(const MPI_Comm &mpi_comm_in) { ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); // if(GlobalC::exx_info.info_global.separate_loop) // { @@ -79,12 +82,14 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) // // this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); // this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); + ModuleBase::timer::tick("Exx_LRI", "init"); } template void Exx_LRI::cal_exx_ions() { ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); // init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); @@ -115,12 +120,15 @@ void Exx_LRI::cal_exx_ions() std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, this->info.V_threshold, true); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } template void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) { ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); @@ -136,8 +144,9 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle this->exx_lri.cal_Hs(); this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); - post_process_Hexx(this->Hexxs[is]); + post_process_Hexx(this->Hexxs[is]); } + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); } template @@ -155,6 +164,13 @@ void Exx_LRI::post_process_Hexx(std::map> Map_Operator::for_each( Hexxs, multiply_frac ); } +template +Tdata Exx_LRI::get_energy() const +{ + const std::map SPIN_multiple = {{1,1}, {2,4}, {4,1}}; // why? + const double frac = - 0.5 * SPIN_multiple.at(GlobalV::NSPIN); // why? 0.5 to Ry? + return frac * this->exx_lri.post_2D.energy; +} /* post_process_old diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 43e67d7025..026f183a37 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -10,6 +10,8 @@ #include "src_ri/exx_abfs-abfs_index.h" #include "Inverse_Matrix.h" #include "RI_Util.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" #include template @@ -34,6 +36,7 @@ void LRI_CV::set_orbitals( const double &ccp_rmesh_times_in) { ModuleBase::TITLE("LRI_CV", "set_orbitals"); + ModuleBase::timer::tick("LRI_CV", "set_orbitals"); this->lcaos = lcaos_in; this->abfs = abfs_in; @@ -54,7 +57,9 @@ void LRI_CV::set_orbitals( this->m_abfslcaos_lcaos.init( 1, kmesh_times, 1 ); this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); - this->m_abfslcaos_lcaos.init_radial_table(); + this->m_abfslcaos_lcaos.init_radial_table(); + + ModuleBase::timer::tick("LRI_CV", "set_orbitals"); } @@ -69,6 +74,7 @@ auto LRI_CV::cal_datas( -> std::map>> { ModuleBase::TITLE("LRI_CV","cal_datas"); + ModuleBase::timer::tick("LRI_CV", "cal_datas"); std::map>> Datas; #pragma omp parallel for @@ -101,6 +107,7 @@ auto LRI_CV::cal_datas( } } } + ModuleBase::timer::tick("LRI_CV", "cal_datas"); return std::move(Datas); } diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index 349f886449..c07ebdf84a 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -25,12 +25,12 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( const size_t sizeB = index_B[TB].count_size; switch(matrix_order) { - case Matrix_Order::A1A2B: m = Tensor({sizeA1, sizeA2, sizeB}); std::cout<<"A1A2B"<({sizeA1, sizeB, sizeA2}); std::cout<<"A1BA2"<({sizeB, sizeA1, sizeA2}); std::cout<<"BA1A2"<({sizeB, sizeA2, sizeA1}); std::cout<<"BA2A1"<({sizeA2, sizeA1, sizeB}); std::cout<<"A2A1B"<({sizeA2, sizeB, sizeA1}); std::cout<<"A2BA1"<({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m = Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m = Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m = Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m = Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m = Tensor({sizeA2, sizeB, sizeA1}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index 6f40ae6beb..e8c4a334e3 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -9,6 +9,8 @@ #include "RI_2D_Comm.h" #include "RI_Util.h" #include "src_pw/global.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" #include @@ -21,6 +23,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall -> std::vector>>> { ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); + ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); const TC period = RI_Util::get_Born_vonKarmen_period(); const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; @@ -73,6 +76,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall } } } + ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); return mRs_a2D; } @@ -86,6 +90,7 @@ void RI_2D_Comm::add_Hexx( LCAO_Matrix &lm) { ModuleBase::TITLE("RI_2D_Comm","add_Hexx"); + ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); const std::map> is_list = {{1,{0}}, {2,{GlobalC::kv.isk[ik]}}, {4,{0,1,2,3}}}; for(const int is_b : is_list.at(GlobalV::NSPIN)) @@ -124,6 +129,7 @@ void RI_2D_Comm::add_Hexx( } } } + ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx"); } std::tuple diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index 196cb9d50e..2f5bd74ed6 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -543,7 +543,11 @@ void energy::set_exx() } else if("lcao"==GlobalV::BASIS_TYPE) { - return GlobalC::exx_lcao.get_energy(); +// return GlobalC::exx_lcao.get_energy(); + if(GlobalV::GAMMA_ONLY_LOCAL) + return GlobalC::exx_lri_double.get_energy(); + else + return std::real(GlobalC::exx_lri_complex.get_energy()); } else { From 28ad194c436c7fc4a079e8d93a44044983d2a991 Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 7 Sep 2022 17:20:12 +0800 Subject: [PATCH 04/40] 1. fix bug in the period range of LRI_CV --- source/Makefile.system | 2 +- source/module_ri/Exx_LRI.hpp | 8 +++++--- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/source/Makefile.system b/source/Makefile.system index 0f10f9403c..40dfd5a7dc 100644 --- a/source/Makefile.system +++ b/source/Makefile.system @@ -54,5 +54,5 @@ INCLUDES = -I. -Icommands -I${ELPA_INCLUDE_DIR} -I${LAPACK_INCLUDE_DIR} -I${FFTW #========================== # OPTIMIZE OPTIONS #========================== -OPTS = ${INCLUDES} -Ofast -traceback -std=c++17 -simd -march=native -m64 -qopenmp -Werror -Wall -pedantic -g -pthread +OPTS = ${INCLUDES} -Ofast -traceback -std=c++11 -simd -march=native -m64 -qopenmp -Werror -Wall -pedantic -g -pthread OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 71d1ad3737..e65ce681ab 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -106,15 +106,17 @@ void Exx_LRI::cal_exx_ions() = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), RI_Util::Vector3_to_array3(GlobalC::ucell.a2), RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; - const std::array period = {GlobalC::kv.nmp[0],GlobalC::kv.nmp[1],GlobalC::kv.nmp[2]}; + const std::array period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + // std::max(2) for gamma_only, list_A2 should contain cell -1. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(2,GlobalC::kv.nmp[0]), std::max(2,GlobalC::kv.nmp[1]), std::max(2,GlobalC::kv.nmp[2])}; std::pair, std::vector>>>> - list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period,2); + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - + std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); From 2457ea50a706801df21049f4dc124b0ce28dbe2f Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 12 Sep 2022 02:09:58 +0800 Subject: [PATCH 05/40] 1. fix bug in the energy of Exx_LRI soc 2. fix bug in the period range of LRI_CV --- source/module_ri/Exx_LRI.hpp | 8 ++++--- source/src_external/src_test/test_function.h | 24 ++++++++++++++++++++ 2 files changed, 29 insertions(+), 3 deletions(-) diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index e65ce681ab..65519e6b04 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -110,8 +110,8 @@ void Exx_LRI::cal_exx_ions() this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); - // std::max(2) for gamma_only, list_A2 should contain cell -1. In the future distribute will be neighbour. - const std::array period_tmp = {std::max(2,GlobalC::kv.nmp[0]), std::max(2,GlobalC::kv.nmp[1]), std::max(2,GlobalC::kv.nmp[2])}; + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; std::pair, std::vector>>>> list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); const std::vector list_A1 = std::move(list_As.first); @@ -169,7 +169,7 @@ void Exx_LRI::post_process_Hexx(std::map> template Tdata Exx_LRI::get_energy() const { - const std::map SPIN_multiple = {{1,1}, {2,4}, {4,1}}; // why? + const std::map SPIN_multiple = {{1,1}, {2,4}, {4,4}}; // why? const double frac = - 0.5 * SPIN_multiple.at(GlobalV::NSPIN); // why? 0.5 to Ry? return frac * this->exx_lri.post_2D.energy; } @@ -191,4 +191,6 @@ post_process_old } */ + + #endif \ No newline at end of file diff --git a/source/src_external/src_test/test_function.h b/source/src_external/src_test/test_function.h index cb6137d065..b2ead49ad0 100644 --- a/source/src_external/src_test/test_function.h +++ b/source/src_external/src_test/test_function.h @@ -4,6 +4,8 @@ #include #include #include +#include +#include #include #include #ifdef __MPI @@ -46,6 +48,28 @@ static std::ostream & operator<<( std::ostream & os, const std::vector &v ) return os; } +// Peize Lin add 2016-06-06 +template +static std::ostream & operator<<( std::ostream & os, const std::valarray &v ) +{ + os<<"["; + for( const T &i : v ) + os< +static std::ostream & operator<<( std::ostream & os, const std::array &v ) +{ + os<<"["; + for( const T &i : v ) + os< static std::ostream & operator<<( std::ostream & os, const std::set &v ) From f7a3b1ca2ae0899ac1dde4ffcff12527fd205305 Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 12 Sep 2022 02:21:21 +0800 Subject: [PATCH 06/40] 1. add Exx_LRI nscf --- source/Makefile | 1 + source/module_esolver/esolver_ks_lcao.cpp | 6 ++++++ .../module_esolver/esolver_ks_lcao_elec.cpp | 5 +++++ source/module_ri/Exx_LRI.h | 2 ++ source/module_ri/Exx_LRI.hpp | 20 +++++++++++++++++++ 5 files changed, 34 insertions(+) diff --git a/source/Makefile b/source/Makefile index 5043526890..1ae5dce795 100644 --- a/source/Makefile +++ b/source/Makefile @@ -25,6 +25,7 @@ VPATH=./src_global\ :./module_hamilt\ :./module_hamilt/ks_pw\ :./module_gint\ +:./module_ri\ :./src_pw\ :./src_lcao\ :./module_relaxation\ diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 94c7a89fc3..e2fca07261 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -706,6 +706,12 @@ void ESolver_KS_LCAO::afterscf() } } + const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.write_Hexxs(file_name_exx); + else + GlobalC::exx_lri_complex.write_Hexxs(file_name_exx); + if (GlobalC::pot.out_pot == 2) { std::stringstream ssp; diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 239b1625f1..c9479e949d 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -446,6 +446,11 @@ namespace ModuleESolver case Exx_Info::Hybrid_Type::SCAN0: case Exx_Info::Hybrid_Type::HSE: GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]); + const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.read_Hexxs(file_name_exx); + else + GlobalC::exx_lri_complex.read_Hexxs(file_name_exx); break; } #endif diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 1934d71ced..62669b734b 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -35,6 +35,8 @@ class Exx_LRI std::vector< std::map>>> Hexxs; Tdata get_energy() const; + void write_Hexxs(const std::string &file_name) const; + void read_Hexxs(const std::string &file_name); private: const Exx_Info::Exx_Info_RI &info; diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 65519e6b04..b4ab507ce1 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -15,10 +15,14 @@ #include "src_ri/conv_coulomb_pot_k.h" #include "module_base/tool_title.h" #include "module_base/timer.h" +#include "src_lcao/serialization_cereal.h" #include #include +#include +#include + template void Exx_LRI::init(const MPI_Comm &mpi_comm_in) { @@ -191,6 +195,22 @@ post_process_old } */ +template +void Exx_LRI::write_Hexxs(const std::string &file_name) const +{ + std::ofstream ofs(file_name, std::ofstream::binary); + cereal::BinaryOutputArchive oar(ofs); + oar(this->Hexxs); +} + +template +void Exx_LRI::read_Hexxs(const std::string &file_name) +{ + std::ifstream ifs(file_name, std::ofstream::binary); + cereal::BinaryInputArchive iar(ifs); + iar(this->Hexxs); +} + #endif \ No newline at end of file From e04da423914d498a015795d8860a4726bf99489c Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 13 Sep 2022 23:27:21 +0800 Subject: [PATCH 07/40] 1. update include --- source/module_base/vector3.h | 2 ++ source/module_ri/Exx_LRI.h | 4 ++++ source/module_ri/Exx_LRI.hpp | 2 ++ source/module_ri/RI_Util.h | 15 +++++---------- source/module_ri/RI_Util.hpp | 7 +++++++ source/src_pw/energy.cpp | 1 + source/src_pw/energy.h | 3 ++- source/src_pw/threshold_elec.h | 4 ++-- .../src_ri/exx_abfs-parallel-communicate-dm3.cpp | 1 + source/src_ri/exx_abfs-parallel-communicate-dm3.h | 3 ++- source/src_ri/exx_lcao.cpp | 3 +++ source/src_ri/exx_lcao.h | 4 +++- 12 files changed, 34 insertions(+), 15 deletions(-) diff --git a/source/module_base/vector3.h b/source/module_base/vector3.h index 94a09afcfd..314d0d30d2 100644 --- a/source/module_base/vector3.h +++ b/source/module_base/vector3.h @@ -8,6 +8,7 @@ #include #include #include +#include namespace ModuleBase { @@ -32,6 +33,7 @@ template class Vector3 */ Vector3(const T &x1 = 0, const T &y1 = 0, const T &z1 = 0) : x(x1), y(y1), z(z1){}; Vector3(const Vector3 &v) : x(v.x), y(v.y), z(v.z){}; // Peize Lin add 2018-07-16 + explicit Vector3(const std::array &v) :x(v[0]), y(v[1]), z(v[2]){} /** * @brief set a 3d vector diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 62669b734b..99a43f2235 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -14,6 +14,10 @@ #include #include #include +#include + + class Local_Orbital_Charge; + class Parallel_Orbitals; template class Exx_LRI diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index b4ab507ce1..11e80603ca 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -16,6 +16,8 @@ #include "module_base/tool_title.h" #include "module_base/timer.h" #include "src_lcao/serialization_cereal.h" +#include "src_lcao/local_orbital_charge.h" +#include "module_orbital/parallel_orbitals.h" #include #include diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index e32f43dca5..a646eb2a7c 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -6,8 +6,6 @@ #ifndef RI_UTIL_H #define RI_UTIL_H -#include "src_pw/global.h" - #include #include @@ -15,24 +13,21 @@ namespace RI_Util { - inline std::array - get_Born_vonKarmen_period() - { - return std::array{GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; - } + inline extern std::array + get_Born_vonKarmen_period(); template - std::vector> + extern std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ); template - std::array + inline std::array Vector3_to_array3(const ModuleBase::Vector3 &v) { return std::array {v.x, v.y, v.z}; }; template - ModuleBase::Vector3 + inline ModuleBase::Vector3 array3_to_Vector3(const std::array &v) { return ModuleBase::Vector3 {v[0], v[1], v[2]}; diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp index 8fd9c39fa5..4ddd92666b 100644 --- a/source/module_ri/RI_Util.hpp +++ b/source/module_ri/RI_Util.hpp @@ -7,9 +7,16 @@ #define RI_UTIL_HPP #include "RI_Util.h" +#include "src_pw/global.h" namespace RI_Util { + inline std::array + get_Born_vonKarmen_period() + { + return std::array{GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + } + template std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index 2f5bd74ed6..07dbadeed9 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -4,6 +4,7 @@ #include "global.h" #include "energy.h" #include "../module_base/mymath.h" +#include "../src_lcao/LCAO_hamilt.h" #include #ifdef __MPI #include "mpi.h" diff --git a/source/src_pw/energy.h b/source/src_pw/energy.h index 784ebedba9..bb510064ea 100644 --- a/source/src_pw/energy.h +++ b/source/src_pw/energy.h @@ -3,9 +3,10 @@ #include "../module_base/global_function.h" #include "../module_base/global_variable.h" #include "src_lcao/local_orbital_wfc.h" -#include "src_lcao/LCAO_hamilt.h" #include "module_psi/psi.h" + class LCAO_Hamilt; + class energy { public: diff --git a/source/src_pw/threshold_elec.h b/source/src_pw/threshold_elec.h index 184daf5da9..7688f0bbf5 100644 --- a/source/src_pw/threshold_elec.h +++ b/source/src_pw/threshold_elec.h @@ -3,11 +3,11 @@ #include "../module_base/global_function.h" #include "../module_base/global_variable.h" -#include "module_esolver/esolver_ks_lcao.h" + + namespace ModuleESolver{ class ESolver_KS_LCAO; } class Threshold_Elec { - friend class ModuleESolver::ESolver_KS_LCAO; public: diff --git a/source/src_ri/exx_abfs-parallel-communicate-dm3.cpp b/source/src_ri/exx_abfs-parallel-communicate-dm3.cpp index 210ae804e8..1d4ec6d955 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-dm3.cpp +++ b/source/src_ri/exx_abfs-parallel-communicate-dm3.cpp @@ -3,6 +3,7 @@ #include "../src_pw/global.h" #include "../src_lcao/global_fp.h" #include "abfs-template.h" +#include "../src_lcao/local_orbital_charge.h" #include "../src_external/src_test/test_function.h" #include "../src_external/src_test/src_global/complexmatrix-test.h" diff --git a/source/src_ri/exx_abfs-parallel-communicate-dm3.h b/source/src_ri/exx_abfs-parallel-communicate-dm3.h index 98851229b1..6058e29257 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-dm3.h +++ b/source/src_ri/exx_abfs-parallel-communicate-dm3.h @@ -5,7 +5,6 @@ #include "abfs-vector3_order.h" #include "../module_base/complexmatrix.h" #include "module_orbital/parallel_orbitals.h" -#include "src_lcao/local_orbital_charge.h" #ifdef __MPI #include "mpi.h" #endif @@ -16,6 +15,8 @@ #include #include + class Local_Orbital_Charge; + #ifdef __MPI class Exx_Abfs::Parallel::Communicate::DM3 { diff --git a/source/src_ri/exx_lcao.cpp b/source/src_ri/exx_lcao.cpp index c6d59a4157..c2a973a918 100644 --- a/source/src_ri/exx_lcao.cpp +++ b/source/src_ri/exx_lcao.cpp @@ -24,6 +24,9 @@ #include "exx_abfs-parallel-distribute-kmeans.h" #include "exx_abfs-parallel-distribute-order.h" +#include "src_lcao/local_orbital_charge.h" +#include "src_lcao/LCAO_matrix.h" + #include #ifdef _OPENMP diff --git a/source/src_ri/exx_lcao.h b/source/src_ri/exx_lcao.h index 577b0a86f8..0493d1bd1f 100644 --- a/source/src_ri/exx_lcao.h +++ b/source/src_ri/exx_lcao.h @@ -11,7 +11,6 @@ #include "exx_abfs-screen-cauchy.h" #include "../module_base/element_basis_index.h" #include "../module_xc/exx_info.h" -#include "src_lcao/local_orbital_charge.h" #if EXX_DM==1 #include "exx_abfs-parallel-communicate-dm.h" @@ -29,6 +28,9 @@ #include #include + class Local_Orbital_Charge; + class LCAO_Matrix; + class Exx_Lcao { public: From a19117db8ce56aa01e1bc19b1210c81dd6506537 Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 13 Sep 2022 23:33:43 +0800 Subject: [PATCH 08/40] 1. add LCAO_Hamilt::calculate_HR_exx_sparse() for Exx_LRI --- source/module_ri/RI_2D_Comm.h | 22 ++++----- source/src_lcao/LCAO_hamilt.cpp | 7 ++- source/src_lcao/LCAO_hamilt.h | 6 +++ source/src_lcao/LCAO_hamilt.hpp | 85 +++++++++++++++++++++++++++++++++ 4 files changed, 107 insertions(+), 13 deletions(-) create mode 100644 source/src_lcao/LCAO_hamilt.hpp diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index bae076b87d..edd7a67439 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -17,7 +17,7 @@ #include #include -class RI_2D_Comm +namespace RI_2D_Comm { using TA = int; using Tcell = int; @@ -25,29 +25,29 @@ class RI_2D_Comm using TC = std::array; using TAC = std::pair; -public: +//public: template - static std::vector>>> + extern std::vector>>> split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv); // judge[is] = {s0, s1} - static std::vector, std::set>> + extern std::vector, std::set>> get_2D_judge(const Parallel_Orbitals &pv); template - static void add_Hexx( + extern void add_Hexx( const int ik, const double alpha, const std::vector>>> &Hs, const Parallel_Orbitals &pv, LCAO_Matrix &lm); -private: - static std::vector get_ik_list(const int is_k); - inline static std::tuple get_iat_iw_is_block(const int iwt); - inline static int get_is_block(const int is_k, const int is_row_b, const int is_col_b); - inline static std::tuple split_is_block(const int is_b); - inline static int get_iwt(const int iat, const int iw_b, const int is_b); +//private: + extern std::vector get_ik_list(const int is_k); + extern inline std::tuple get_iat_iw_is_block(const int iwt); + extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b); + extern inline std::tuple split_is_block(const int is_b); + extern inline int get_iwt(const int iat, const int iw_b, const int is_b); }; #include "RI_2D_Comm.hpp" diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index 63f9dca322..628b84287e 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -852,12 +852,15 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int ¤t_spin, const double &sp GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::SCAN0 || GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HSE) { - calculate_HR_exx_sparse(current_spin, sparse_threshold); + //calculate_HR_exx_sparse(current_spin, sparse_threshold); + if(GlobalV::GAMMA_ONLY_LOCAL) + this->calculate_HR_exx_sparse(current_spin, sparse_threshold, GlobalC::exx_lri_double.Hexxs); + else + this->calculate_HR_exx_sparse(current_spin, sparse_threshold, GlobalC::exx_lri_complex.Hexxs); } #endif clear_zero_elements(current_spin, sparse_threshold); - } void LCAO_Hamilt::calculate_SR_sparse(const double &sparse_threshold) diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index 8146c4c730..2219a56974 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -7,6 +7,8 @@ #include "../module_gint/gint_gamma.h" #include "../module_gint/gint_k.h" +#include + class LCAO_Hamilt { public: @@ -31,6 +33,8 @@ class LCAO_Hamilt void calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold); void calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold); + template void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, + const std::vector< std::map>, Tensor>>> &Hexxs); void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_SR_sparse(const double &sparse_threshold); void clear_zero_elements(const int ¤t_spin, const double &sparse_threshold); @@ -61,4 +65,6 @@ class LCAO_Hamilt }; +#include "LCAO_hamilt.hpp" + #endif diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp new file mode 100644 index 0000000000..a508c69cfc --- /dev/null +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -0,0 +1,85 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-09-13 +//======================= + +#ifndef LCAO_HAMILT_HPP +#define LCAO_HAMILT_HPP + +#include "LCAO_hamilt.h" +#include "module_base/global_variable.h" +#include "src_ri/abfs-vector3_order.h" +#include "module_ri/RI_2D_Comm.h" + +#include + +#include +#include +#include + +// Peize Lin add 2022.09.13 +template +void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, + const std::vector< std::map>, Tensor>>> &Hexxs) +{ + ModuleBase::TITLE("LCAO_Hamilt","calculate_HR_exx_sparse"); + ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); + + const Tdata frac = GlobalC::exx_info.info_global.hybrid_alpha; + + const std::vector is_list = (GlobalV::NSPIN!=4) ? std::vector{current_spin} : std::vector{0,1,2,3}; + for(const int is : is_list) + { + int is0_b, is1_b; + std::tie(is0_b,is1_b) = RI_2D_Comm::split_is_block(is); + for(const auto &HexxA : Hexxs[is]) + { + const int iat0 = HexxA.first; + for(const auto &HexxB : HexxA.second) + { + const int iat1 = HexxB.first.first; + const Abfs::Vector3_Order R = ModuleBase::Vector3(HexxB.first.second); + const Tensor &Hexx = HexxB.second; + for(size_t iw0=0; iw0LM->ParaV->trace_loc_row[iwt0]; + if(iwt0_local<0) continue; + for(size_t iw1=0; iw1LM->ParaV->trace_loc_col[iw1]; + if(iwt1_local<0) continue; + + if(std::abs(Hexx(iw0,iw1)) > sparse_threshold) + { + if(GlobalV::NSPIN==1 || GlobalV::NSPIN==2) + { + auto &HR_sparse_ptr = this->LM->HR_sparse[current_spin][R][iwt0]; + double &HR_sparse = HR_sparse_ptr[iwt1]; + HR_sparse += Global_Func::convert(frac * Hexx(iw0,iw1)); + if(std::abs(HR_sparse) < sparse_threshold) + HR_sparse_ptr.erase(iwt1); + } + else if(GlobalV::NSPIN==4) + { + auto &HR_sparse_ptr = this->LM->HR_soc_sparse[R][iwt0]; + std::complex &HR_sparse = HR_sparse_ptr[iwt1]; + HR_sparse += Global_Func::convert>(frac * Hexx(iw0,iw1)); + if(std::abs(HR_sparse) < sparse_threshold) + HR_sparse_ptr.erase(iwt1); + } + else + { + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + } + } + } + this->LM->all_R_coor.insert(R); + } + } + } +} + +#endif \ No newline at end of file From 56987e446e254f0496e2681fa127012ae4011ce0 Mon Sep 17 00:00:00 2001 From: linpz Date: Thu, 22 Sep 2022 17:10:49 +0800 Subject: [PATCH 09/40] 1. update exx_info --- source/module_cell/read_atoms.cpp | 8 ++++---- source/module_esolver/esolver_ks_lcao_elec.cpp | 4 ++-- source/module_ri/Exx_LRI.hpp | 6 ++++++ source/src_lcao/DM_gamma.cpp | 12 ++++++------ source/src_pw/electrons.cpp | 6 +++--- source/src_pw/electrons.cu | 8 ++++---- source/src_pw/electrons_hip.cpp | 8 ++++---- source/src_pw/energy.cpp | 8 ++++---- source/src_pw/hamilt_pw.cu | 8 ++++---- source/src_pw/hamilt_pw_hip.cpp | 8 ++++---- source/src_ri/exx_lcao.cpp | 4 ++-- source/src_ri/exx_opt_orb.cpp | 6 +++--- 12 files changed, 46 insertions(+), 40 deletions(-) diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index 86de0deed4..06e26b57a8 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -110,10 +110,10 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru // Peize Lin add 2016-09-23 #ifndef __CELL #ifdef __MPI - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type || - Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Info::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type || - Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type) + if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) { if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") ) { diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index c9479e949d..c4fd39ca29 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -286,7 +286,7 @@ namespace ModuleESolver if (Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type - || Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type) + || Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) { GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); if(GlobalV::GAMMA_ONLY_LOCAL) @@ -439,7 +439,7 @@ namespace ModuleESolver #ifdef __MPI // Peize Lin add 2018-08-14 - switch (GlobalC::exx_lcao.info.hybrid_type) + switch (GlobalC::exx_info.info_global.hybrid_type) { case Exx_Info::Hybrid_Type::HF: case Exx_Info::Hybrid_Type::PBE0: diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 11e80603ca..3a60416592 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -200,17 +200,23 @@ post_process_old template void Exx_LRI::write_Hexxs(const std::string &file_name) const { + ModuleBase::TITLE("Exx_LRI","write_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); std::ofstream ofs(file_name, std::ofstream::binary); cereal::BinaryOutputArchive oar(ofs); oar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); } template void Exx_LRI::read_Hexxs(const std::string &file_name) { + ModuleBase::TITLE("Exx_LRI","read_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); std::ifstream ifs(file_name, std::ofstream::binary); cereal::BinaryInputArchive iar(ifs); iar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); } diff --git a/source/src_lcao/DM_gamma.cpp b/source/src_lcao/DM_gamma.cpp index 9a108865b7..9bd737e964 100644 --- a/source/src_lcao/DM_gamma.cpp +++ b/source/src_lcao/DM_gamma.cpp @@ -452,9 +452,9 @@ void Local_Orbital_Charge::cal_dk_gamma(void) #ifdef __MPI //2015-09-06, xiaohui #if EXX_DM==2 - if( Exx_Global::Hybrid_Type::HF==GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::PBE0==GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::HSE==GlobalC::exx_lcao.info.hybrid_type ) + if( Exx_Global::Hybrid_Type::HF==GlobalC::exx_info.info_global.hybrid_type + || Exx_Global::Hybrid_Type::PBE0==GlobalC::exx_info.info_global.hybrid_type + || Exx_Global::Hybrid_Type::HSE==GlobalC::exx_info.info_global.hybrid_type ) GlobalC::exx_lcao.DM_para.clear_DMr(); #endif @@ -595,9 +595,9 @@ void Local_Orbital_Charge::cal_dk_gamma(void) } #if EXX_DM==2 - if( Exx_Global::Hybrid_Type::HF==GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::PBE0==GlobalC::exx_lcao.info.hybrid_type - || Exx_Global::Hybrid_Type::HSE==GlobalC::exx_lcao.info.hybrid_type ) + if( Exx_Global::Hybrid_Type::HF==GlobalC::exx_info.info_global.hybrid_type + || Exx_Global::Hybrid_Type::PBE0==GlobalC::exx_info.info_global.hybrid_type + || Exx_Global::Hybrid_Type::HSE==GlobalC::exx_info.info_global.hybrid_type ) { GlobalC::exx_lcao.DM_para.set_DM_gamma( rho_row_col, is, {row_count*300,col_count*300} ); } diff --git a/source/src_pw/electrons.cpp b/source/src_pw/electrons.cpp index 19ed29a808..369159c56a 100644 --- a/source/src_pw/electrons.cpp +++ b/source/src_pw/electrons.cpp @@ -138,9 +138,9 @@ void Electrons::self_consistent(const int &istep) // calculate exact-exchange #ifdef __MPI //liyuanbo 2022/2/23 #ifdef __LCAO - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) + if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type ) { if( !GlobalC::exx_global.info.separate_loop ) { diff --git a/source/src_pw/electrons.cu b/source/src_pw/electrons.cu index cea170bac8..8875880275 100644 --- a/source/src_pw/electrons.cu +++ b/source/src_pw/electrons.cu @@ -158,10 +158,10 @@ void Electrons::self_consistent(const int &istep) // calculate exact-exchange #ifdef __LCAO - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type) + if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) { if( !GlobalC::exx_global.info.separate_loop ) { diff --git a/source/src_pw/electrons_hip.cpp b/source/src_pw/electrons_hip.cpp index c0e7e4797e..4401dcb5bd 100644 --- a/source/src_pw/electrons_hip.cpp +++ b/source/src_pw/electrons_hip.cpp @@ -152,10 +152,10 @@ void Electrons::self_consistent(const int &istep) // calculate exact-exchange #ifdef __LCAO - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type) + if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) { if (!GlobalC::exx_global.info.separate_loop) { diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index 07dbadeed9..05ac4c79ee 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -555,13 +555,13 @@ void energy::set_exx() throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } }; - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF + if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF { this->exx = exx_energy(); } - else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Info::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type ) // PBE0 or HSE + else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type ) // PBE0 or HSE { this->exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_energy(); } diff --git a/source/src_pw/hamilt_pw.cu b/source/src_pw/hamilt_pw.cu index f5a7a0beef..8c420551e5 100644 --- a/source/src_pw/hamilt_pw.cu +++ b/source/src_pw/hamilt_pw.cu @@ -302,13 +302,13 @@ void Hamilt_PW::diagH_subspace( }; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF + if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF { add_Hexx(1); } - else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type) // PBE0 or HSE + else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // PBE0 or HSE { add_Hexx(GlobalC::exx_global.info.hybrid_alpha); } diff --git a/source/src_pw/hamilt_pw_hip.cpp b/source/src_pw/hamilt_pw_hip.cpp index 85b1aff302..ed266a4526 100644 --- a/source/src_pw/hamilt_pw_hip.cpp +++ b/source/src_pw/hamilt_pw_hip.cpp @@ -313,13 +313,13 @@ void Hamilt_PW::diagH_subspace(const int ik, }; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_lcao.info.hybrid_type ) // HF + if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF { add_Hexx(1); } - else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_lcao.info.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_lcao.info.hybrid_type) // SCAN0, PBE0 or HSE + else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || + Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // SCAN0, PBE0 or HSE { add_Hexx(GlobalC::exx_global.info.hybrid_alpha); } diff --git a/source/src_ri/exx_lcao.cpp b/source/src_ri/exx_lcao.cpp index c2a973a918..d1393a47e1 100644 --- a/source/src_ri/exx_lcao.cpp +++ b/source/src_ri/exx_lcao.cpp @@ -639,7 +639,7 @@ ofs_mpi<<"TIME@ Exx_Abfs::Construct_Orbs::abfs\t"<::type>(exx_lcao.info.hybrid_type)<::type>(this->info.hybrid_type)<cal_DM_delta() < this->get_DM_threshold() ) break; std::ofstream ofs_mpi(test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); timeval t_start, t_start_all; diff --git a/source/src_ri/exx_opt_orb.cpp b/source/src_ri/exx_opt_orb.cpp index 062e298fc8..3b10b5c4d7 100644 --- a/source/src_ri/exx_opt_orb.cpp +++ b/source/src_ri/exx_opt_orb.cpp @@ -25,7 +25,7 @@ ofs_mpi<<"memory:\t"<>> lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->kmesh_times ); - const std::vector>> abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom( lcaos, this->kmesh_times, GlobalC::exx_lcao.info.pca_threshold ); + const std::vector>> abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom( lcaos, this->kmesh_times, GlobalC::exx_info.info_ri.pca_threshold ); ofs_mpi<<"memory:\t"<.I const std::vector> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, T,I,T,I ); @@ -227,7 +227,7 @@ ofs_matrixes(GlobalC::exx_lcao.test_dir.matrix+"ms_jys_abfs",ms_jys_abfs); } else { - if(GlobalC::exx_lcao.info.pca_threshold<=1) + if(GlobalC::exx_info.info_ri.pca_threshold<=1) { // < abfs | abfs >.I const std::vector> ms_abfs_abfs_I = cal_I( ms_abfs_abfs, TA,IA,TB,IB ); From 1d376d5235eaf1d8853c87647e959d96adb4bbcd Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 28 Sep 2022 22:13:37 +0800 Subject: [PATCH 10/40] 1. remove threshold in LRI_CV::DPcal(). Now Cws and Vws contain every data without screening. --- source/module_ri/LRI_CV.h | 3 --- source/module_ri/LRI_CV.hpp | 36 +++++++++++------------------------- 2 files changed, 11 insertions(+), 28 deletions(-) diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index 7b6e964934..1e3c58ee2e 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -73,7 +73,6 @@ class LRI_CV const int it0, const int it1, const Abfs::Vector3_Order &R, - const Tdata_real threshold, const bool flag_writable)>; std::map>> cal_datas( @@ -88,14 +87,12 @@ class LRI_CV const int it0, const int it1, const Abfs::Vector3_Order &R, - const Tdata_real threshold_V, const bool flag_writable); Tensor DPcal_C( const int it0, const int it1, const Abfs::Vector3_Order &R, - const Tdata_real threshold_C, const bool flag_writable); Tensor diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 026f183a37..c567ebe432 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -98,8 +98,8 @@ auto LRI_CV::cal_datas( const Abfs::Vector3_Order R_delta = -tau1+tau2+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec); if( R_delta.norm()*GlobalC::ucell.lat0 < Rcut ) { - const Tensor Data = func_DPcal_data(it0, it1, R_delta, threshold, flag_writable); - if(Data) + const Tensor Data = func_DPcal_data(it0, it1, R_delta, flag_writable); + if(Data.norm(std::numeric_limits::max()) > threshold) { #pragma omp critical(LRI_CV_cal_datas) Datas[list_A0[i0]][list_A1[i1]] = Data; @@ -125,8 +125,7 @@ auto LRI_CV::cal_Vs( std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, - std::placeholders::_4, - std::placeholders::_5); + std::placeholders::_4); return this->cal_datas(list_A0, list_A1, threshold_V, flag_writable, func_DPcal_V); } @@ -143,8 +142,7 @@ auto LRI_CV::cal_Cs( std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, - std::placeholders::_4, - std::placeholders::_5); + std::placeholders::_4); return this->cal_datas(list_A0, list_A1, threshold_C, flag_writable, func_DPcal_C); } @@ -156,7 +154,6 @@ LRI_CV::DPcal_V( const int it0, const int it1, const Abfs::Vector3_Order &R, - const Tdata_real threshold_V, const bool flag_writable) { pthread_rwlock_rdlock(&this->rwlock_Vw); @@ -170,8 +167,6 @@ LRI_CV::DPcal_V( it0, it1, {0,0,0}, R, this->index_abfs, this->index_abfs, Matrix_Orbs11::Matrix_Order::AB); - if(V.norm(std::numeric_limits::max()) <= threshold_V) - V=Tensor({0}); // placeholder {0} for subsequent queries if(flag_writable) { VT = V.transpose(); @@ -201,9 +196,6 @@ LRI_CV::DPcal_V( pthread_rwlock_unlock(&this->rwlock_Vw); } } - - if(!V.data->size()) - V = Tensor({}); return V; } @@ -215,7 +207,6 @@ LRI_CV::DPcal_C( const int it0, const int it1, const Abfs::Vector3_Order &R, - const Tdata_real threshold_C, const bool flag_writable) { auto transpose12 = [](const Tensor &c_in) -> Tensor @@ -248,18 +239,16 @@ LRI_CV::DPcal_C( this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1A2B); const size_t sa=A.shape[0], sl0=A.shape[1], sl1=A.shape[2]; - const Tensor V = DPcal_V( it0, it0, {0,0,0}, 0.0, false); + const Tensor V = DPcal_V( it0, it0, {0,0,0}, true); const Tensor L = cal_I(V); Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! - if(C.norm(std::numeric_limits::max()) <= threshold_C) - C=Tensor({0}); // placeholder {0} for subsequent queries if(flag_writable) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][{0,0,0}] = C; pthread_rwlock_unlock(&this->rwlock_Cw); } - return C.data->size() ? C : Tensor({}); + return C; } else { @@ -275,10 +264,10 @@ LRI_CV::DPcal_C( const size_t sa0=A[0].shape[0], sa1=A[1].shape[0], sl0=A[0].shape[1], sl1=A[0].shape[2]; const std::vector>> - V = {{DPcal_V(it0, it0, {0,0,0}, 0.0, false), - DPcal_V(it0, it1, R, 0.0, false)}, - {DPcal_V(it1, it0, -R, 0.0, false), - DPcal_V(it1, it1, {0,0,0}, 0.0, false)}}; + V = {{DPcal_V(it0, it0, {0,0,0}, true), + DPcal_V(it0, it1, R, false)}, + {DPcal_V(it1, it0, -R, false), + DPcal_V(it1, it1, {0,0,0}, true)}}; const std::vector>> L = cal_I(V); @@ -286,9 +275,6 @@ LRI_CV::DPcal_C( std::array, 2> C = {( L[0][0]*A[0].reshape({sa0,sl0*sl1}) + L[0][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa0,sl0,sl1}), ( L[1][0]*A[0].reshape({sa0,sl0*sl1}) + L[1][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa1,sl0,sl1})}; - for(Tensor &c : C) - if(c.norm(std::numeric_limits::max()) <= threshold_C) - c=Tensor({0}); // placeholder {0} for subsequent queries if(flag_writable) { pthread_rwlock_wrlock(&this->rwlock_Cw); @@ -296,7 +282,7 @@ LRI_CV::DPcal_C( this->Cws[it1][it0][-R] = transpose12(C[1]); pthread_rwlock_unlock(&this->rwlock_Cw); } - return C[0].data->size() ? C[0] : Tensor({}); + return C[0]; } } // end if(!Cr[0]) } From 038999bb1d3b5acd97e271edc0310bf69bcfd56f Mon Sep 17 00:00:00 2001 From: linpz Date: Sat, 1 Oct 2022 20:39:24 +0800 Subject: [PATCH 11/40] 1. add Center2_Orb::Orb21::cal_grad_overlap() and Center2_Orb::Orb22::cal_grad_overlap() --- source/module_ri/Matrix_Orbs11.cpp | 41 +++--- source/module_ri/Matrix_Orbs11.hpp | 16 +-- source/module_ri/Matrix_Orbs21.cpp | 49 ++++--- source/src_lcao/center2_orb-orb11.cpp | 184 +++++++++++++------------- source/src_lcao/center2_orb-orb11.h | 5 +- source/src_lcao/center2_orb-orb21.cpp | 100 +++++++++----- source/src_lcao/center2_orb-orb21.h | 12 +- source/src_lcao/center2_orb-orb22.cpp | 76 +++++++---- source/src_lcao/center2_orb-orb22.h | 9 +- 9 files changed, 289 insertions(+), 203 deletions(-) diff --git a/source/module_ri/Matrix_Orbs11.cpp b/source/module_ri/Matrix_Orbs11.cpp index f56dcc141c..13d8f681ba 100644 --- a/source/module_ri/Matrix_Orbs11.cpp +++ b/source/module_ri/Matrix_Orbs11.cpp @@ -9,11 +9,12 @@ #include "src_pw/global.h" void Matrix_Orbs11::init( - const int mode, - const double kmesh_times, + const int mode, + const double kmesh_times, const double rmesh_times) { ModuleBase::TITLE("Matrix_Orbs11","init"); + ModuleBase::timer::tick("Matrix_Orbs11", "init"); //========================================= // (1) MOT: make overlap table. @@ -36,53 +37,60 @@ void Matrix_Orbs11::init( //========================================= //liaochen add 2010/4/29 ModuleBase::Ylm::set_coefficients (); - + //========================================= // (3) make Gaunt coefficients table //========================================= this->MGT.init_Gaunt_CH( Lmax ); this->MGT.init_Gaunt( Lmax ); + + ModuleBase::timer::tick("Matrix_Orbs11", "init"); } void Matrix_Orbs11::init_radial( - const std::vector>> &orb_A, + const std::vector>> &orb_A, const std::vector>> &orb_B) -{ +{ ModuleBase::TITLE("Matrix_Orbs11","init_radial"); - for( size_t TA = 0; TA!=orb_A.size(); ++TA ) + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial"); + for( size_t TA=0; TA!=orb_A.size(); ++TA ) for( size_t TB=0; TB!=orb_B.size(); ++TB ) for( int LA=0; LA!=orb_A[TA].size(); ++LA ) for( size_t NA=0; NA!=orb_A[TA][LA].size(); ++NA ) for( int LB=0; LB!=orb_B[TB].size(); ++LB ) for( size_t NB=0; NB!=orb_B[TB][LB].size(); ++NB ) - center2_orb11_s[TA][TB][LA][NA][LB].insert( + center2_orb11_s[TA][TB][LA][NA][LB].insert( make_pair(NB, Center2_Orb::Orb11( - orb_A[TA][LA][NA], + orb_A[TA][LA][NA], orb_B[TB][LB][NB], this->MOT, this->MGT))); + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial"); } void Matrix_Orbs11::init_radial( - const LCAO_Orbitals &orb_A, + const LCAO_Orbitals &orb_A, const LCAO_Orbitals &orb_B) -{ +{ ModuleBase::TITLE("Matrix_Orbs11","init_radial"); - for( size_t TA = 0; TA!=orb_A.get_ntype(); ++TA ) + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial"); + for( size_t TA=0; TA!=orb_A.get_ntype(); ++TA ) for( size_t TB=0; TB!=orb_B.get_ntype(); ++TB ) for( int LA=0; LA<=orb_A.Phi[TA].getLmax(); ++LA ) for( size_t NA=0; NA!=orb_A.Phi[TA].getNchi(LA); ++NA ) for( int LB=0; LB<=orb_B.Phi[TB].getLmax(); ++LB ) for( size_t NB=0; NB!=orb_B.Phi[TB].getNchi(LB); ++NB ) - center2_orb11_s[TA][TB][LA][NA][LB].insert( + center2_orb11_s[TA][TB][LA][NA][LB].insert( make_pair(NB, Center2_Orb::Orb11( - orb_A.Phi[TA].PhiLN(LA,NA), + orb_A.Phi[TA].PhiLN(LA,NA), orb_B.Phi[TB].PhiLN(LB,NB), this->MOT, this->MGT))); + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial"); } void Matrix_Orbs11::init_radial_table() { ModuleBase::TITLE("Matrix_Orbs11","init_radial_table"); + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial_table"); for( auto &coA : center2_orb11_s ) for( auto &coB : coA.second ) for( auto &coC : coB.second ) @@ -90,11 +98,13 @@ void Matrix_Orbs11::init_radial_table() for( auto &coE : coD.second ) for( auto &coF : coE.second ) coF.second.init_radial_table(); + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial_table"); } void Matrix_Orbs11::init_radial_table( const std::map>> &Rs ) -{ +{ ModuleBase::TITLE("Matrix_Orbs11","init_radial_table_Rs"); + ModuleBase::timer::tick("Matrix_Orbs11", "init_radial_table"); for( const auto &RsA : Rs ) for( const auto &RsB : RsA.second ) { @@ -116,4 +126,5 @@ void Matrix_Orbs11::init_radial_table( const std::map -Tensor Matrix_Orbs11::cal_overlap_matrix( - const size_t TA, - const size_t TB, +Tensor Matrix_Orbs11::cal_overlap_matrix( + const size_t TA, + const size_t TB, const ModuleBase::Vector3 &tauA, - const ModuleBase::Vector3 &tauB, - const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Vector3 &tauB, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, const ModuleBase::Element_Basis_Index::IndexLNM &index_B, - const Matrix_Order &matrix_order ) const + const Matrix_Order &matrix_order) const { Tensor m; const size_t sizeA = index_A[TA].count_size; @@ -27,7 +27,7 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( case Matrix_Order::BA: m = Tensor({sizeB, sizeA}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } - + for( const auto &co3 : center2_orb11_s.at(TA).at(TB) ) { const int LA = co3.first; @@ -41,7 +41,7 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( const int LB = co5.first; for( const auto &co6 : co5.second ) { - const size_t NB = co6.first; + const size_t NB = co6.first; for( size_t MB=0; MB!=2*LB+1; ++MB ) { const Tdata overlap = co6.second.cal_overlap( tauA*GlobalC::ucell.lat0, tauB*GlobalC::ucell.lat0, MA, MB ); diff --git a/source/module_ri/Matrix_Orbs21.cpp b/source/module_ri/Matrix_Orbs21.cpp index ab2f376ca5..190ebb9403 100644 --- a/source/module_ri/Matrix_Orbs21.cpp +++ b/source/module_ri/Matrix_Orbs21.cpp @@ -13,11 +13,12 @@ void Matrix_Orbs21::init( const double kmesh_times, const double rmesh_times) { - ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init"); + ModuleBase::TITLE("Matrix_Orbs21","init"); + ModuleBase::timer::tick("Matrix_Orbs21", "init"); //========================================= // (1) MOT: make overlap table. //========================================= - MOT.allocate( + this->MOT.allocate( GlobalC::ORB.get_ntype(), // number of atom types std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap static_cast(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space @@ -26,9 +27,9 @@ void Matrix_Orbs21::init( // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); -// MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 -// MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? + this->MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); +// this->MOT.init_OV_Tpair(); // for this->MOT.OV_L2plus1 +// this->MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? //========================================= // (2) init Ylm Coef @@ -38,8 +39,10 @@ void Matrix_Orbs21::init( //========================================= // (3) make Gaunt coefficients table //========================================= - MGT.init_Gaunt_CH( 2*Lmax+1 ); // why +1 - MGT.init_Gaunt( 2*Lmax+1 ); + this->MGT.init_Gaunt_CH( 2*Lmax+1 ); // why +1 + this->MGT.init_Gaunt( 2*Lmax+1 ); + + ModuleBase::timer::tick("Matrix_Orbs21", "init"); } @@ -49,10 +52,10 @@ void Matrix_Orbs21::init_radial( const std::vector>> &orb_A2, const std::vector>> &orb_B ) { - ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial"); - + ModuleBase::TITLE("Matrix_Orbs21","init_radial"); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); assert(orb_A1.size()==orb_A2.size()); - for( size_t TA=0; TA!=orb_A1.size(); ++TA ) + for( size_t TA=0; TA!=orb_A1.size(); ++TA ) for( size_t TB=0; TB!=orb_B.size(); ++TB ) for( int LA1=0; LA1!=orb_A1[TA].size(); ++LA1 ) for( size_t NA1=0; NA1!=orb_A1[TA][LA1].size(); ++NA1 ) @@ -65,19 +68,20 @@ void Matrix_Orbs21::init_radial( orb_A1[TA][LA1][NA1], orb_A2[TA][LA2][NA2], orb_B[TB][LB][NB], - MOT, MGT))); + this->MOT, this->MGT))); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); } void Matrix_Orbs21::init_radial( const std::vector>> &orb_A1, const LCAO_Orbitals &orb_A2, - const LCAO_Orbitals &orb_B ) + const LCAO_Orbitals &orb_B) { - ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial"); - + ModuleBase::TITLE("Matrix_Orbs21","init_radial"); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); assert( orb_A1.size() == orb_A2.get_ntype() ); - for( size_t TA=0; TA!=orb_A1.size(); ++TA ) + for( size_t TA=0; TA!=orb_A1.size(); ++TA ) for( size_t TB=0; TB!=orb_B.get_ntype(); ++TB) for( int LA1=0; LA1!=orb_A1[TA].size(); ++LA1 ) for( size_t NA1=0; NA1!=orb_A1[TA][LA1].size(); ++NA1 ) @@ -90,14 +94,15 @@ void Matrix_Orbs21::init_radial( orb_A1[TA][LA1][NA1], orb_A2.Phi[TA].PhiLN(LA2,NA2), orb_B.Phi[TB].PhiLN(LB,NB), - MOT, MGT))); + this->MOT, this->MGT))); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial"); } void Matrix_Orbs21::init_radial_table() { - ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial_table"); - + ModuleBase::TITLE("Matrix_Orbs21","init_radial"); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial_table"); for( auto &coA : center2_orb21_s ) for( auto &coB : coA.second ) for( auto &coC : coB.second ) @@ -107,12 +112,13 @@ void Matrix_Orbs21::init_radial_table() for( auto &coG : coF.second ) for( auto &coH : coG.second ) coH.second.init_radial_table(); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial_table"); } void Matrix_Orbs21::init_radial_table( const std::map>> &Rs ) { - ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial_table_Rs"); - + ModuleBase::TITLE("Matrix_Orbs21","init_radial_table_Rs"); + ModuleBase::timer::tick("Matrix_Orbs21", "init_radial_table"); for( const auto &RsA : Rs ) for( const auto &RsB : RsA.second ) { @@ -122,7 +128,7 @@ void Matrix_Orbs21::init_radial_table( const std::map radials; for( const double &R : RsB.second ) { - const double position = R * GlobalC::ucell.lat0 / MOT.dr; + const double position = R * GlobalC::ucell.lat0 / this->MOT.dr; const size_t iq = static_cast(position); for( size_t i=0; i!=4; ++i ) radials.insert(iq+i); @@ -136,4 +142,5 @@ void Matrix_Orbs21::init_radial_table( const std::mapnA.getL(); + const int LB = this->nB.getL(); for( int LAB = std::abs(LA-LB); LAB<=LA+LB; ++LAB) { if( (LAB-std::abs(LA-LB))%2==1 ) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0 @@ -34,121 +34,121 @@ void Center2_Orb::Orb11::init_radial_table(void) continue; } - const int rmesh = MOT.get_rmesh(nA.getRcut(),nB.getRcut()) ; - - Table_r[LAB].resize(rmesh,0); - Table_dr[LAB].resize(rmesh,0); + const int rmesh = this->MOT.get_rmesh(this->nA.getRcut(),this->nB.getRcut()) ; - MOT.cal_ST_Phi12_R( + this->Table_r[LAB].resize(rmesh,0); + this->Table_dr[LAB].resize(rmesh,0); + + this->MOT.cal_ST_Phi12_R( 1, LAB, - nA, - nB, + this->nA, + this->nB, rmesh, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(Table_r[LAB]), - ModuleBase::GlobalFunc::VECTOR_TO_PTR(Table_dr[LAB])); + this->Table_r[LAB].data(), + this->Table_dr[LAB].data()); } return; } void Center2_Orb::Orb11::init_radial_table( const std::set &radials ) { - const int LA = nA.getL(); - const int LB = nB.getL(); - - const size_t rmesh = MOT.get_rmesh(nA.getRcut(),nB.getRcut()); - + const int LA = this->nA.getL(); + const int LB = this->nB.getL(); + + const size_t rmesh = this->MOT.get_rmesh(this->nA.getRcut(),this->nB.getRcut()); + std::set radials_used; for( const size_t &ir : radials ) if( irTable_r[LAB].resize(rmesh,0); + this->Table_dr[LAB].resize(rmesh,0); + + this->MOT.cal_ST_Phi12_R( 1, LAB, - nA, - nB, + this->nA, + this->nB, radials_used, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(Table_r[LAB]), - ModuleBase::GlobalFunc::VECTOR_TO_PTR(Table_dr[LAB])); + this->Table_r[LAB].data(), + this->Table_dr[LAB].data()); } } double Center2_Orb::Orb11::cal_overlap( const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, const int &mA, const int &mB) const -{ +{ const double tiny1 = 1e-12; // why 1e-12? const double tiny2 = 1e-10; // why 1e-10? const ModuleBase::Vector3 delta_R = RB-RA; const double distance_true = delta_R.norm(); const double distance = (distance_true>=tiny1) ? distance_true : distance_true+tiny1; - const double RcutA = nA.getRcut(); - const double RcutB = nB.getRcut(); + const double RcutA = this->nA.getRcut(); + const double RcutB = this->nB.getRcut(); if( distance > (RcutA + RcutB) ) return 0.0; - const int LA = nA.getL(); - const int LB = nB.getL(); + const int LA = this->nA.getL(); + const int LB = this->nB.getL(); std::vector rly; ModuleBase::Ylm::rl_sph_harm ( LA+LB, // max LAB delta_R.x, delta_R.y, delta_R.z, rly); - + double overlap = 0.0; - - for( const auto &tb_r : Table_r ) + + for( const auto &tb_r : this->Table_r ) { const int LAB = tb_r.first; for( int mAB=0; mAB!=2*LAB+1; ++mAB ) // const int mAB = mA + mB; { - const double Gaunt_real_A_B_AB = - MGT.Gaunt_Coefficients ( - MGT.get_lm_index(LA,mA), - MGT.get_lm_index(LB,mB), - MGT.get_lm_index(LAB,mAB)); + const double Gaunt_real_A_B_AB = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LA,mA), + this->MGT.get_lm_index(LB,mB), + this->MGT.get_lm_index(LAB,mAB)); if( 0==Gaunt_real_A_B_AB ) continue; - const double ylm_solid = rly[ MGT.get_lm_index(LAB, mAB) ]; + const double ylm_solid = rly[ this->MGT.get_lm_index(LAB, mAB) ]; if( 0==ylm_solid ) continue; - const double ylm_real = + const double ylm_real = (distance > tiny2) ? ylm_solid / pow(distance,LAB) : ylm_solid; - + const double i_exp = std::pow(-1.0, (LA - LB - LAB) / 2); - const double Interp_Tlm = - (distance > tiny2) ? - ModuleBase::PolyInt::Polynomial_Interpolation( - ModuleBase::GlobalFunc::VECTOR_TO_PTR(tb_r.second), - MOT.get_rmesh(RcutA, RcutB), - MOT.dr, - distance ) : - tb_r.second.at(0); - - overlap += - // pow(2*PI,1.5) - i_exp + const double Interp_Tlm = + (distance > tiny2) + ? ModuleBase::PolyInt::Polynomial_Interpolation( + tb_r.second.data(), + this->MOT.get_rmesh(RcutA, RcutB), + this->MOT.dr, + distance ) + : tb_r.second.at(0); + + overlap += + // pow(2*PI,1.5) + i_exp * Gaunt_real_A_B_AB * Interp_Tlm * ylm_real; } } - + return overlap; } @@ -162,13 +162,13 @@ ModuleBase::Vector3 Center2_Orb::Orb11::cal_grad_overlap( //caoyu add const ModuleBase::Vector3 delta_R = RB-RA; const double distance_true = delta_R.norm(); const double distance = (distance_true>=tiny1) ? distance_true : distance_true+tiny1; - const double RcutA = nA.getRcut(); - const double RcutB = nB.getRcut(); - if( distance > (RcutA + RcutB) ) + const double RcutA = this->nA.getRcut(); + const double RcutB = this->nB.getRcut(); + if( distance > (RcutA + RcutB) ) return ModuleBase::Vector3(0.0, 0.0, 0.0); - const int LA = nA.getL(); - const int LB = nB.getL(); + const int LA = this->nA.getL(); + const int LB = this->nB.getL(); std::vector rly; std::vector> tmp_grly; @@ -182,62 +182,62 @@ ModuleBase::Vector3 Center2_Orb::Orb11::cal_grad_overlap( //caoyu add ModuleBase::Vector3 ele(tmp_ele[0], tmp_ele[1], tmp_ele[2]); grly.push_back(ele); } - + ModuleBase::Vector3 grad_overlap(0.0, 0.0, 0.0); - for (const auto& tb_r : Table_r) + for (const auto& tb_r : this->Table_r) { const int LAB = tb_r.first; for( int mAB=0; mAB!=2*LAB+1; ++mAB ) // const int mAB = mA + mB; { - const double Gaunt_real_A_B_AB = - MGT.Gaunt_Coefficients ( - MGT.get_lm_index(LA,mA), - MGT.get_lm_index(LB,mB), - MGT.get_lm_index(LAB,mAB)); + const double Gaunt_real_A_B_AB = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LA,mA), + this->MGT.get_lm_index(LB,mB), + this->MGT.get_lm_index(LAB,mAB)); if( 0==Gaunt_real_A_B_AB ) continue; - const double ylm_solid = rly[ MGT.get_lm_index(LAB, mAB) ]; - const double ylm_real = + const double ylm_solid = rly[ this->MGT.get_lm_index(LAB, mAB) ]; + const double ylm_real = (distance > tiny2) ? ylm_solid / pow(distance,LAB) : ylm_solid; - - const ModuleBase::Vector3 gylm_solid = grly[MGT.get_lm_index(LAB, mAB)]; + + const ModuleBase::Vector3 gylm_solid = grly[ this->MGT.get_lm_index(LAB, mAB) ]; const ModuleBase::Vector3 gylm_real = - (distance > tiny2) ? - gylm_solid / pow(distance,LAB) : - gylm_solid; - + (distance > tiny2) + ? gylm_solid / pow(distance,LAB) + : gylm_solid; + const double i_exp = std::pow(-1.0, (LA - LB - LAB) / 2); - const double Interp_Tlm = - (distance > tiny2) ? - ModuleBase::PolyInt::Polynomial_Interpolation( - ModuleBase::GlobalFunc::VECTOR_TO_PTR(tb_r.second), - MOT.get_rmesh(RcutA, RcutB), - MOT.dr, - distance ) : - tb_r.second.at(0); + const double Interp_Tlm = + (distance > tiny2) + ? ModuleBase::PolyInt::Polynomial_Interpolation( + tb_r.second.data(), + this->MOT.get_rmesh(RcutA, RcutB), + this->MOT.dr, + distance ) + : tb_r.second.at(0); const double grad_Interp_Tlm = - (distance > tiny2) ? - ModuleBase::PolyInt::Polynomial_Interpolation( - ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->Table_dr.at(LAB)), - MOT.get_rmesh(RcutA, RcutB), - MOT.dr, + (distance > tiny2) + ? ModuleBase::PolyInt::Polynomial_Interpolation( + this->Table_dr.at(LAB).data(), + this->MOT.get_rmesh(RcutA, RcutB), + this->MOT.dr, distance) //Interp(Table_dr) - - Interp_Tlm * LAB / distance : - 0.0; + - Interp_Tlm * LAB / distance + : 0.0; grad_overlap += - i_exp // pow(2*PI,1.5) + i_exp // pow(2*PI,1.5) * Gaunt_real_A_B_AB * (Interp_Tlm * gylm_real + grad_Interp_Tlm * ylm_real *delta_R / distance); } } - + return grad_overlap; } \ No newline at end of file diff --git a/source/src_lcao/center2_orb-orb11.h b/source/src_lcao/center2_orb-orb11.h index 6266ee8277..69f9385775 100644 --- a/source/src_lcao/center2_orb-orb11.h +++ b/source/src_lcao/center2_orb-orb11.h @@ -19,16 +19,15 @@ class Center2_Orb::Orb11 { - public: +public: Orb11( const Numerical_Orbital_Lm &nA_in, const Numerical_Orbital_Lm &nB_in, const ORB_table_phi &MOT_in, - const ORB_gaunt_table &MGT_in ); + const ORB_gaunt_table &MGT_in); void init_radial_table(void); - void init_radial_table( const std::set &radials ); // unit: Bohr/MOT.dr double cal_overlap( diff --git a/source/src_lcao/center2_orb-orb21.cpp b/source/src_lcao/center2_orb-orb21.cpp index 24203e041f..41923a561a 100644 --- a/source/src_lcao/center2_orb-orb21.cpp +++ b/source/src_lcao/center2_orb-orb21.cpp @@ -1,5 +1,5 @@ //========================================================= -//AUTHOR : Peize Lin +//AUTHOR : Peize Lin //DATE : 2016-01-24 //========================================================= @@ -26,22 +26,22 @@ Center2_Orb::Orb21::Orb21( void Center2_Orb::Orb21::init_radial_table() { - const Numerical_Orbital_Lm & nA_short = (nA1.getNr()<=nA2.getNr()) ? nA1 : nA2; - + const Numerical_Orbital_Lm & nA_short = (this->nA1.getNr()<=this->nA2.getNr()) ? this->nA1 : this->nA2; + std::vector nA_tmp( nA_short.getNr() ); for( size_t ir=0; ir!=nA_tmp.size(); ++ir) { - nA_tmp[ir] = nA1.getPsi(ir) * nA2.getPsi(ir); + nA_tmp[ir] = this->nA1.getPsi(ir) * this->nA2.getPsi(ir); } - - const int LA1 = nA1.getL(); - const int LA2 = nA2.getL(); + + const int LA1 = this->nA1.getL(); + const int LA2 = this->nA2.getL(); for( int LA = std::abs(LA1-LA2); LA<=LA1+LA2; ++LA) { if( (LA-std::abs(LA1-LA2))%2==1 ) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0 - continue; + continue; - nA[LA].set_orbital_info( + this->nA[LA].set_orbital_info( nA_short.getLabel(), nA_short.getType(), LA, @@ -50,7 +50,7 @@ void Center2_Orb::Orb21::init_radial_table() nA_short.getRab(), nA_short.getRadial(), Numerical_Orbital_Lm::Psi_Type::Psi, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(nA_tmp), + nA_tmp.data(), nA_short.getNk(), nA_short.getDk(), nA_short.getDruniform(), @@ -58,31 +58,31 @@ void Center2_Orb::Orb21::init_radial_table() true, GlobalV::CAL_FORCE); // mohan add 2021-05-07 - orb11s.insert( make_pair( LA, Center2_Orb::Orb11(nA[LA], nB, MOT, MGT) ) ); + this->orb11s.insert( make_pair( LA, Center2_Orb::Orb11(this->nA[LA], nB, this->MOT, this->MGT) ) ); - orb11s.at(LA).init_radial_table(); + this->orb11s.at(LA).init_radial_table(); } } void Center2_Orb::Orb21::init_radial_table( const std::set &radials ) { - const Numerical_Orbital_Lm & nA_short = (nA1.getNr()<=nA2.getNr()) ? nA1 : nA2; - + const Numerical_Orbital_Lm & nA_short = (this->nA1.getNr()<=this->nA2.getNr()) ? this->nA1 : this->nA2; + std::vector nA_tmp( nA_short.getNr() ); for( size_t ir=0; ir!=nA_tmp.size(); ++ir) { - nA_tmp[ir] = nA1.getPsi(ir) * nA2.getPsi(ir); + nA_tmp[ir] = this->nA1.getPsi(ir) * this->nA2.getPsi(ir); } - - const int LA1 = nA1.getL(); - const int LA2 = nA2.getL(); + + const int LA1 = this->nA1.getL(); + const int LA2 = this->nA2.getL(); for( int LA = std::abs(LA1-LA2); LA<=LA1+LA2; ++LA) { if( (LA-std::abs(LA1-LA2))%2==1 ) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0 - continue; + continue; - nA[LA].set_orbital_info( + this->nA[LA].set_orbital_info( nA_short.getLabel(), nA_short.getType(), LA, @@ -91,17 +91,17 @@ void Center2_Orb::Orb21::init_radial_table( const std::set &radials ) nA_short.getRab(), nA_short.getRadial(), Numerical_Orbital_Lm::Psi_Type::Psi, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(nA_tmp), + nA_tmp.data(), nA_short.getNk(), nA_short.getDk(), nA_short.getDruniform(), false, - true, + true, GlobalV::CAL_FORCE); // mohan add 2021-05-07 - orb11s.insert( make_pair( LA, Center2_Orb::Orb11(nA[LA], nB, MOT, MGT) ) ); + this->orb11s.insert( make_pair( LA, Center2_Orb::Orb11(this->nA[LA], nB, this->MOT, this->MGT) ) ); - orb11s.at(LA).init_radial_table(radials); + this->orb11s.at(LA).init_radial_table(radials); } } @@ -110,28 +110,58 @@ double Center2_Orb::Orb21::cal_overlap( const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, const int &mA1, const int &mA2, const int &mB) const { - const int LA1 = nA1.getL(); - const int LA2 = nA2.getL(); - + const int LA1 = this->nA1.getL(); + const int LA2 = this->nA2.getL(); + double overlap = 0.0; - - for( const auto& orb11 : orb11s ) + + for( const auto& orb11 : this->orb11s ) { const int LA = orb11.first; for( int mA=0; mA!=2*LA+1; ++mA ) // const int mA=mA1+mA2; { - const double Gaunt_real_A1_A2_A12 = - MGT.Gaunt_Coefficients ( - MGT.get_lm_index(LA1,mA1), - MGT.get_lm_index(LA2,mA2), - MGT.get_lm_index(LA,mA)); + const double Gaunt_real_A1_A2_A12 = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LA1,mA1), + this->MGT.get_lm_index(LA2,mA2), + this->MGT.get_lm_index(LA,mA)); if( 0==Gaunt_real_A1_A2_A12 ) continue; overlap += Gaunt_real_A1_A2_A12 * orb11.second.cal_overlap(RA, RB, mA, mB); } } - + return overlap; } + +ModuleBase::Vector3 Center2_Orb::Orb21::cal_grad_overlap( + const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, + const int &mA1, const int &mA2, const int &mB) const +{ + const int LA1 = this->nA1.getL(); + const int LA2 = this->nA2.getL(); + + ModuleBase::Vector3 grad_overlap(0.0, 0.0, 0.0); + + for( const auto& orb11 : this->orb11s ) + { + const int LA = orb11.first; + + for( int mA=0; mA!=2*LA+1; ++mA ) + // const int mA=mA1+mA2; + { + const double Gaunt_real_A1_A2_A12 = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LA1,mA1), + this->MGT.get_lm_index(LA2,mA2), + this->MGT.get_lm_index(LA,mA)); + if( 0==Gaunt_real_A1_A2_A12 ) continue; + + grad_overlap += Gaunt_real_A1_A2_A12 * orb11.second.cal_grad_overlap(RA, RB, mA, mB); + } + } + + return grad_overlap; +} diff --git a/source/src_lcao/center2_orb-orb21.h b/source/src_lcao/center2_orb-orb21.h index 6efdf72a0c..1b13e13e76 100644 --- a/source/src_lcao/center2_orb-orb21.h +++ b/source/src_lcao/center2_orb-orb21.h @@ -20,25 +20,27 @@ class Center2_Orb::Orb21 { - - public: +public: Orb21( const Numerical_Orbital_Lm &nA1_in, const Numerical_Orbital_Lm &nA2_in, const Numerical_Orbital_Lm &nB_in, const ORB_table_phi &MOT_in, - const ORB_gaunt_table &MGT_in ); + const ORB_gaunt_table &MGT_in); void init_radial_table(); - void init_radial_table( const std::set &radials ); // unit: Bohr/MOT.dr double cal_overlap( const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, // unit: Bohr const int &mA1, const int &mA2, const int &mB ) const; - private: + ModuleBase::Vector3 cal_grad_overlap( + const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, // unit: Bohr + const int &mA1, const int &mA2, const int &mB) const; + +private: const Numerical_Orbital_Lm &nA1; const Numerical_Orbital_Lm &nA2; diff --git a/source/src_lcao/center2_orb-orb22.cpp b/source/src_lcao/center2_orb-orb22.cpp index c0b224439a..ccbf5c27bf 100644 --- a/source/src_lcao/center2_orb-orb22.cpp +++ b/source/src_lcao/center2_orb-orb22.cpp @@ -1,5 +1,5 @@ //========================================================= -//AUTHOR : Peize Lin +//AUTHOR : Peize Lin //DATE : 2016-01-24 //========================================================= @@ -23,12 +23,12 @@ Center2_Orb::Orb22::Orb22( void Center2_Orb::Orb22::init_radial_table() { const Numerical_Orbital_Lm & nB_short = (nB1.getNr()<=nB2.getNr()) ? nB1 : nB2; - + std::vector nB_tmp(nB_short.getNr()); for( size_t ir=0; ir!=nB_tmp.size(); ++ir) { nB_tmp[ir] = nB1.getPsi(ir) * nB2.getPsi(ir); - } + } const int LB1 = nB1.getL(); const int LB2 = nB2.getL(); @@ -37,7 +37,7 @@ void Center2_Orb::Orb22::init_radial_table() if( (LB-std::abs(LB1-LB2))%2==1 ) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0 continue; - nB[LB].set_orbital_info( + this->nB[LB].set_orbital_info( nB_short.getLabel(), nB_short.getType(), LB, @@ -46,30 +46,30 @@ void Center2_Orb::Orb22::init_radial_table() nB_short.getRab(), nB_short.getRadial(), Numerical_Orbital_Lm::Psi_Type::Psi, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(nB_tmp), + nB_tmp.data(), nB_short.getNk(), nB_short.getDk(), nB_short.getDruniform(), false, - true, + true, GlobalV::CAL_FORCE); // mohan add 2021-05-07 - orb21s.insert( make_pair( LB, Center2_Orb::Orb21( nA1, nA2, nB[LB], MOT, MGT ) ) ); + this->orb21s.insert( make_pair( LB, Center2_Orb::Orb21( nA1, nA2, this->nB[LB], this->MOT, this->MGT ) ) ); - orb21s.at(LB).init_radial_table(); + this->orb21s.at(LB).init_radial_table(); } } void Center2_Orb::Orb22::init_radial_table( const std::set &radials ) { const Numerical_Orbital_Lm & nB_short = (nB1.getNr()<=nB2.getNr()) ? nB1 : nB2; - + std::vector nB_tmp(nB_short.getNr()); for( size_t ir=0; ir!=nB_tmp.size(); ++ir) { nB_tmp[ir] = nB1.getPsi(ir) * nB2.getPsi(ir); - } - + } + const int LB1 = nB1.getL(); const int LB2 = nB2.getL(); for( int LB = abs(LB1-LB2); LB<=LB1+LB2; ++LB) @@ -77,7 +77,7 @@ void Center2_Orb::Orb22::init_radial_table( const std::set &radials ) if( (LB-std::abs(LB1-LB2))%2==1 ) // if LA+LB-LAB == odd, then Gaunt_Coefficients = 0 continue; - nB[LB].set_orbital_info( + this->nB[LB].set_orbital_info( nB_short.getLabel(), nB_short.getType(), LB, @@ -86,16 +86,16 @@ void Center2_Orb::Orb22::init_radial_table( const std::set &radials ) nB_short.getRab(), nB_short.getRadial(), Numerical_Orbital_Lm::Psi_Type::Psi, - ModuleBase::GlobalFunc::VECTOR_TO_PTR(nB_tmp), + nB_tmp.data(), nB_short.getNk(), nB_short.getDk(), nB_short.getDruniform(), false, true, GlobalV::CAL_FORCE); - orb21s.insert( make_pair( LB, Center2_Orb::Orb21( nA1, nA2, nB[LB], MOT, MGT ) ) ); + this->orb21s.insert( make_pair( LB, Center2_Orb::Orb21( nA1, nA2, this->nB[LB], this->MOT, this->MGT ) ) ); - orb21s.at(LB).init_radial_table(radials); + this->orb21s.at(LB).init_radial_table(radials); } } @@ -107,24 +107,54 @@ double Center2_Orb::Orb22::cal_overlap( const int LB2 = nB2.getL(); double overlap = 0.0; - - for( const auto& orb21 : orb21s ) + + for( const auto& orb21 : this->orb21s ) { const int LB = orb21.first; for( int mB=0; mB!=2*LB+1; ++mB ) // const int mB=mB1+mB2; { - const double Gaunt_real_B1_B2_B12 = - MGT.Gaunt_Coefficients ( - MGT.get_lm_index(LB1,mB1), - MGT.get_lm_index(LB2,mB2), - MGT.get_lm_index(LB,mB)); + const double Gaunt_real_B1_B2_B12 = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LB1,mB1), + this->MGT.get_lm_index(LB2,mB2), + this->MGT.get_lm_index(LB,mB)); if( 0==Gaunt_real_B1_B2_B12 ) continue; overlap += Gaunt_real_B1_B2_B12 * orb21.second.cal_overlap(RA, RB, mA1, mA2, mB); } } - + return overlap; } + +ModuleBase::Vector3 Center2_Orb::Orb22::cal_grad_overlap( + const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, + const int &mA1, const int &mA2, const int &mB1, const int &mB2) const +{ + const int LB1 = nB1.getL(); + const int LB2 = nB2.getL(); + + ModuleBase::Vector3 grad_overlap(0.0, 0.0, 0.0); + + for( const auto& orb21 : this->orb21s ) + { + const int LB = orb21.first; + + for( int mB=0; mB!=2*LB+1; ++mB ) + // const int mB=mB1+mB2; + { + const double Gaunt_real_B1_B2_B12 = + this->MGT.Gaunt_Coefficients ( + this->MGT.get_lm_index(LB1,mB1), + this->MGT.get_lm_index(LB2,mB2), + this->MGT.get_lm_index(LB,mB)); + if( 0==Gaunt_real_B1_B2_B12 ) continue; + + grad_overlap += Gaunt_real_B1_B2_B12 * orb21.second.cal_grad_overlap(RA, RB, mA1, mA2, mB); + } + } + + return grad_overlap; +} diff --git a/source/src_lcao/center2_orb-orb22.h b/source/src_lcao/center2_orb-orb22.h index ddfd9f5121..92bf0e701d 100644 --- a/source/src_lcao/center2_orb-orb22.h +++ b/source/src_lcao/center2_orb-orb22.h @@ -21,18 +21,25 @@ class Center2_Orb::Orb22 { public: + Orb22( const Numerical_Orbital_Lm &nA1_in, const Numerical_Orbital_Lm &nA2_in, const Numerical_Orbital_Lm &nB1_in, const Numerical_Orbital_Lm &nB2_in, const ORB_table_phi &MOT_in, - const ORB_gaunt_table &MGT_in ); + const ORB_gaunt_table &MGT_in); + void init_radial_table(); void init_radial_table( const std::set &radials ); // unit: Bohr/MOT.dr + double cal_overlap( const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, // unit: Bohr const int &mA1, const int &mA2, const int &mB1, const int &mB2) const; + + ModuleBase::Vector3 cal_grad_overlap( + const ModuleBase::Vector3 &RA, const ModuleBase::Vector3 &RB, // unit: Bohr + const int &mA1, const int &mA2, const int &mB1, const int &mB2) const; protected: // Peize Lin test 2016-10-07 const Numerical_Orbital_Lm &nA1; From c299eb924b3871e03fb4e53972d6a1a6e999cc7a Mon Sep 17 00:00:00 2001 From: linpz Date: Sat, 1 Oct 2022 22:17:15 +0800 Subject: [PATCH 12/40] 1. add Matrix_Orbs11::cal_grad_overlap_matrix() and Matrix_Orbs21::cal_grad_overlap_matrix() --- source/module_ri/Matrix_Orbs11.h | 31 +++++++---- source/module_ri/Matrix_Orbs11.hpp | 62 +++++++++++++++++++++- source/module_ri/Matrix_Orbs21.h | 20 +++++-- source/module_ri/Matrix_Orbs21.hpp | 84 +++++++++++++++++++++++++++++- 4 files changed, 179 insertions(+), 18 deletions(-) diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index 11d7c78622..52db7ddf97 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -26,15 +26,15 @@ class Matrix_Orbs11 // 1: // 2: void init( - const int mode, + const int mode, const double kmesh_times, // extend Kcut, keep dK const double rmesh_times); // extend Rcut, keep dR void init_radial( - const std::vector>> &orb_A, + const std::vector>> &orb_A, const std::vector>> &orb_B); void init_radial( - const LCAO_Orbitals &orb_A, + const LCAO_Orbitals &orb_A, const LCAO_Orbitals &orb_B); void init_radial_table(); @@ -43,19 +43,28 @@ class Matrix_Orbs11 enum class Matrix_Order{ AB, BA }; template - Tensor cal_overlap_matrix( - const size_t TA, - const size_t TB, + Tensor cal_overlap_matrix( + const size_t TA, + const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 - const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 - const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const; + template + std::array,3> cal_grad_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 + const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; private: ORB_table_phi MOT; ORB_gaunt_table MGT; - + std::map>>>>> center2_orb11_s; - // this->center2_orb11_s[TA][TB][LA][NA][LB][NB] + // this->center2_orb11_s[TA][TB][LA][NA][LB][NB] }; #include "Matrix_Orbs11.hpp" -#endif \ No newline at end of file +#endif diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp index 6477766af2..8466ffaee1 100644 --- a/source/module_ri/Matrix_Orbs11.hpp +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -62,4 +62,64 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( return m; } -#endif \ No newline at end of file +template +std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, + const ModuleBase::Vector3 &tauB, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const +{ + std::array,3> m; + const size_t sizeA = index_A[TA].count_size; + const size_t sizeB = index_B[TB].count_size; + for(int i=0; i({sizeA, sizeB}); break; + case Matrix_Order::BA: m[i] = Tensor({sizeB, sizeA}); break; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + } + + for( const auto &co3 : center2_orb11_s.at(TA).at(TB) ) + { + const int LA = co3.first; + for( const auto &co4 : co3.second ) + { + const size_t NA = co4.first; + for( size_t MA=0; MA!=2*LA+1; ++MA ) + { + for( const auto &co5 : co4.second ) + { + const int LB = co5.first; + for( const auto &co6 : co5.second ) + { + const size_t NB = co6.first; + for( size_t MB=0; MB!=2*LB+1; ++MB ) + { + const std::array grad_overlap = RI_Util::Vector3_to_array3(co6.second.cal_grad_overlap( tauA*GlobalC::ucell.lat0, tauB*GlobalC::ucell.lat0, MA, MB )); + const size_t iA = index_A[TA][LA][NA][MA]; + const size_t iB = index_B[TB][LB][NB][MB]; + for(size_t i=0; i void init( const int mode, @@ -53,10 +53,20 @@ class Matrix_Orbs21 const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; + template + std::array,3> cal_grad_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 + const ModuleBase::Vector3 &tauB, // unit: ucell.lat0 + const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const; private: ORB_table_phi MOT; - ORB_gaunt_table MGT; + ORB_gaunt_table MGT; std::map>>>>>>> center2_orb21_s; - // this->center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB][NB] + Center2_Orb::Orb21>>>>>>>> center2_orb21_s; + // this->center2_orb21_s[TA][TB][LA1][NA1][LA2][NA2][LB][NB] }; #include "Matrix_Orbs21.hpp" -#endif \ No newline at end of file +#endif diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index c07ebdf84a..8e1b2b0a0d 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -84,4 +84,86 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( return m; } -#endif \ No newline at end of file +template +std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( + const size_t TA, + const size_t TB, + const ModuleBase::Vector3 &tauA, + const ModuleBase::Vector3 &tauB, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A1, + const ModuleBase::Element_Basis_Index::IndexLNM &index_A2, + const ModuleBase::Element_Basis_Index::IndexLNM &index_B, + const Matrix_Order &matrix_order) const +{ + std::array,3> m; + const size_t sizeA1 = index_A1[TA].count_size; + const size_t sizeA2 = index_A2[TA].count_size; + const size_t sizeB = index_B[TB].count_size; + for(int i=0; i({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m[i] = Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m[i] = Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m[i] = Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m[i] = Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m[i] = Tensor({sizeA2, sizeB, sizeA1}); break; + default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + } + } + + for( const auto &co3 : center2_orb21_s.at(TA).at(TB) ) + { + const int LA1 = co3.first; + for( const auto &co4 : co3.second ) + { + const size_t NA1 = co4.first; + for( size_t MA1=0; MA1!=2*LA1+1; ++MA1 ) + { + for( const auto &co5 : co4.second ) + { + const int LA2 = co5.first; + for( const auto &co6 : co5.second ) + { + const size_t NA2 = co6.first; + for( size_t MA2=0; MA2!=2*LA2+1; ++MA2 ) + { + for( const auto &co7 : co6.second ) + { + const int LB = co7.first; + for( const auto &co8 : co7.second ) + { + const size_t NB = co8.first; + for( size_t MB=0; MB!=2*LB+1; ++MB ) + { + const std::array grad_overlap = RI_Util::Vector3_to_array3(co8.second.cal_grad_overlap( tauA*GlobalC::ucell.lat0, tauB*GlobalC::ucell.lat0, MA1, MA2, MB )); + const size_t iA1 = index_A1[TA][LA1][NA1][MA1]; + const size_t iA2 = index_A2[TA][LA2][NA2][MA2]; + const size_t iB = index_B[TB][LB][NB][MB]; + for(size_t i=0; i Date: Sat, 15 Oct 2022 23:29:13 +0800 Subject: [PATCH 13/40] 1. change frac from Hexx to D in module_ri --- source/module_esolver/esolver_ks_lcao.cpp | 6 +++--- source/module_esolver/esolver_ks_lcao_elec.cpp | 4 ++-- source/module_ri/Exx_LRI.hpp | 9 ++------- source/module_ri/RI_2D_Comm.hpp | 7 ++++--- source/src_lcao/LCAO_hamilt.hpp | 1 + 5 files changed, 12 insertions(+), 15 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index e2fca07261..410b42a5ce 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -449,7 +449,7 @@ void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter) { if (!GlobalC::exx_info.info_global.separate_loop && this->two_level_step) { - GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); + //GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); else @@ -514,7 +514,7 @@ void ESolver_KS_LCAO::hamilt2density(int istep, int iter, double ethr) && !GlobalC::restart.info_load.restart_exx) { XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); - GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); + //GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); else @@ -1010,7 +1010,7 @@ bool ESolver_KS_LCAO::do_after_converge(int& iter) { //update exx and redo scf XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func); - GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); + //GlobalC::exx_lcao.cal_exx_elec(this->LOC, this->LOWF.wfc_k_grid); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.cal_exx_elec(this->LOC, *this->LOWF.ParaV); else diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index c4fd39ca29..74cb63b328 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -288,7 +288,7 @@ namespace ModuleESolver || Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) { - GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); + //GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.cal_exx_ions(); else @@ -445,7 +445,7 @@ namespace ModuleESolver case Exx_Info::Hybrid_Type::PBE0: case Exx_Info::Hybrid_Type::SCAN0: case Exx_Info::Hybrid_Type::HSE: - GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]); + //GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]); const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.read_Hexxs(file_name_exx); diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 3a60416592..29aa5ab253 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -161,22 +161,17 @@ template void Exx_LRI::post_process_Hexx(std::map>> &Hexxs) const { ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); - - const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // why? - const Tdata frac = -1 * 2 * SPIN_multiple.at(GlobalV::NSPIN); // why? - + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? const std::function&)> multiply_frac = [&frac](Tensor &t) { t = t*frac; }; - Map_Operator::for_each( Hexxs, multiply_frac ); } template Tdata Exx_LRI::get_energy() const { - const std::map SPIN_multiple = {{1,1}, {2,4}, {4,4}}; // why? - const double frac = - 0.5 * SPIN_multiple.at(GlobalV::NSPIN); // why? 0.5 to Ry? + constexpr double frac = -1 * 2; // why? Hartree to Ry? return frac * this->exx_lri.post_2D.energy; } diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index e8c4a334e3..fd082479b3 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -27,6 +27,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const TC period = RI_Util::get_Born_vonKarmen_period(); const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; + const double SPIN_multiple = std::map{{1,0.5}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? std::vector>>> mRs_a2D(GlobalV::NSPIN); for(int is_k=0; is_k &mks_2D, const Parall { using Tdata_m = typename Tmatrix::type; Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); - const Tdata_m frac = Global_Func::convert( - std::exp( -ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT - * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); + const Tdata_m frac = SPIN_multiple + * Global_Func::convert( std::exp( + - ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); if(!mR_2D) mR_2D = Global_Func::convert(mk_2D * frac); else diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index a508c69cfc..c356591665 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -80,6 +80,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double } } } + ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); } #endif \ No newline at end of file From 2b05dc0c63687fcbdd9cce5c440ebf0753b70869 Mon Sep 17 00:00:00 2001 From: linpz Date: Sun, 16 Oct 2022 02:25:47 +0800 Subject: [PATCH 14/40] 1. fix bug in Exx_LRI energy --- source/module_ri/Exx_LRI.h | 5 +++-- source/module_ri/Exx_LRI.hpp | 15 +++++++++------ source/src_pw/energy.cpp | 4 ++-- 3 files changed, 14 insertions(+), 10 deletions(-) diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 99a43f2235..9ed869dca3 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -38,7 +38,7 @@ class Exx_LRI void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); std::vector< std::map>>> Hexxs; - Tdata get_energy() const; + Tdata Eexx; void write_Hexxs(const std::string &file_name) const; void read_Hexxs(const std::string &file_name); @@ -53,7 +53,8 @@ class Exx_LRI LRI_CV cv; Exx exx_lri; - void post_process_Hexx(std::map>> &Hexxs) const; + void post_process_Hexx( std::map>> &Hexxs_io ) const; + Tdata post_process_Eexx( const Tdata &Eexx_in ) const; }; #include "Exx_LRI.hpp" diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 29aa5ab253..2b445facfb 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -146,33 +146,36 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); this->Hexxs.resize(GlobalV::NSPIN); + this->Eexx = 0; for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); this->exx_lri.cal_Hs(); this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); - + this->Eexx += this->exx_lri.post_2D.energy; post_process_Hexx(this->Hexxs[is]); } + this->Eexx = post_process_Eexx(this->Eexx); ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); } template -void Exx_LRI::post_process_Hexx(std::map>> &Hexxs) const +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const { ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? const std::function&)> multiply_frac = [&frac](Tensor &t) { t = t*frac; }; - Map_Operator::for_each( Hexxs, multiply_frac ); + Map_Operator::for_each( Hexxs_io, multiply_frac ); } template -Tdata Exx_LRI::get_energy() const +Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const { - constexpr double frac = -1 * 2; // why? Hartree to Ry? - return frac * this->exx_lri.post_2D.energy; + const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const Tdata frac = -1 * SPIN_multiple; + return frac * Eexx_in; } /* diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index ddb000e47b..667fb7072c 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -557,9 +557,9 @@ void energy::set_exx() { // return GlobalC::exx_lcao.get_energy(); if(GlobalV::GAMMA_ONLY_LOCAL) - return GlobalC::exx_lri_double.get_energy(); + return GlobalC::exx_lri_double.Eexx; else - return std::real(GlobalC::exx_lri_complex.get_energy()); + return std::real(GlobalC::exx_lri_complex.Eexx); } else { From e91eedf7a794b435a7a4e65ed355e0287e781435 Mon Sep 17 00:00:00 2001 From: linpz Date: Tue, 18 Oct 2022 21:17:29 +0800 Subject: [PATCH 15/40] 1. fix bug in LCAO_Hamilt::calculate_HR_exx_sparse() --- source/module_ri/RI_2D_Comm.hpp | 2 +- source/module_ri/RI_Util.h | 2 +- source/src_lcao/LCAO_hamilt.hpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index e8c4a334e3..2af830af25 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -70,7 +70,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; if(!mR_a2D) - mR_a2D = Tensor({GlobalC::ucell.atoms[it0].nw, GlobalC::ucell.atoms[it1].nw}); + mR_a2D = Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); } } diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index a646eb2a7c..67a08b781e 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -37,7 +37,7 @@ namespace RI_Util Tensor Matrix_to_Tensor(const Tmatrix &m_old) { - Tensor m_new({m_old.nr, m_old.nc}); + Tensor m_new({static_cast(m_old.nr), static_cast(m_old.nc)}); for(int ir=0; ir(m_old(ir,ic)); diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index a508c69cfc..952a679195 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -48,7 +48,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double for(size_t iw1=0; iw1LM->ParaV->trace_loc_col[iw1]; + const int iwt1_local = this->LM->ParaV->trace_loc_col[iwt1]; if(iwt1_local<0) continue; if(std::abs(Hexx(iw0,iw1)) > sparse_threshold) From a4c0a1bd7c735ea6cd6fd4408b3766c596e86d3f Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 19 Oct 2022 02:24:08 +0800 Subject: [PATCH 16/40] 1. fix bug in LRI_CV::DPcal_V() --- source/module_ri/Exx_LRI.hpp | 6 +++--- source/module_ri/LRI_CV.h | 4 ++-- source/module_ri/LRI_CV.hpp | 33 ++++++++++++++++++++------------- 3 files changed, 25 insertions(+), 18 deletions(-) diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 2b445facfb..499521b066 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -123,12 +123,12 @@ void Exx_LRI::cal_exx_ions() const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); - this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); - std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, this->info.V_threshold, true); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index 1e3c58ee2e..4ec169f4e7 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -61,8 +61,8 @@ class LRI_CV ModuleBase::Element_Basis_Index::IndexLNM index_abfs; double ccp_rmesh_times; - std::map,Tensor>>> Vws; - std::map,Tensor>>> Cws; + std::map,Tensor>>> Vws; + std::map,Tensor>>> Cws; pthread_rwlock_t rwlock_Vw; pthread_rwlock_t rwlock_Cw; diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index c567ebe432..ddfed79f31 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -12,6 +12,7 @@ #include "RI_Util.h" #include "module_base/tool_title.h" #include "module_base/timer.h" +#include #include template @@ -77,7 +78,6 @@ auto LRI_CV::cal_datas( ModuleBase::timer::tick("LRI_CV", "cal_datas"); std::map>> Datas; - #pragma omp parallel for for(size_t i0=0; i0::DPcal_V( const Abfs::Vector3_Order &R, const bool flag_writable) { + const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Vw); - Tensor V = this->Vws[it0][it1][R]; - Tensor VT = this->Vws[it1][it0][-R]; + const Tensor V_read = Global_Func::find(this->Vws, it0, it1, R); + const Tensor VT_read = Global_Func::find(this->Vws, it1, it0, Rm); pthread_rwlock_unlock(&this->rwlock_Vw); - if(!V && !VT) + if(!V_read && !VT_read) { - V = this->m_abfs_abfs.cal_overlap_matrix( + const Tensor V = this->m_abfs_abfs.cal_overlap_matrix( it0, it1, {0,0,0}, R, this->index_abfs, this->index_abfs, Matrix_Orbs11::Matrix_Order::AB); if(flag_writable) { - VT = V.transpose(); + const Tensor VT = V.transpose(); pthread_rwlock_wrlock(&this->rwlock_Vw); this->Vws[it0][it1][R] = V; - this->Vws[it1][it0][-R] = VT; + this->Vws[it1][it0][Rm] = VT; pthread_rwlock_unlock(&this->rwlock_Vw); } + return V; } - else if(V && !VT) + else if(V_read && !VT_read) { if(flag_writable) { - VT = V.transpose(); + const Tensor VT = V_read.transpose(); pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it1][it0][-R] = VT; + this->Vws[it1][it0][Rm] = VT; pthread_rwlock_unlock(&this->rwlock_Vw); } + return V_read; } - else if(!V && VT) + else if(!V_read && VT_read) { - V = VT.transpose(); + const Tensor V = VT_read.transpose(); if(flag_writable) { pthread_rwlock_wrlock(&this->rwlock_Vw); this->Vws[it0][it1][R] = V; pthread_rwlock_unlock(&this->rwlock_Vw); } + return V; + } + else + { + return V_read; } - return V; } From 0721472c6e940ae66108b562f4bab5b17f842358 Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 19 Oct 2022 03:09:40 +0800 Subject: [PATCH 17/40] 1. update LRI_CV::DPcal_C() --- source/module_ri/LRI_CV.hpp | 75 +++++++++++++++++++------------------ 1 file changed, 38 insertions(+), 37 deletions(-) diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index ddfed79f31..c93396f7e5 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -162,21 +162,9 @@ LRI_CV::DPcal_V( const Tensor VT_read = Global_Func::find(this->Vws, it1, it0, Rm); pthread_rwlock_unlock(&this->rwlock_Vw); - if(!V_read && !VT_read) + if(V_read && VT_read) { - const Tensor V = this->m_abfs_abfs.cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_abfs, - Matrix_Orbs11::Matrix_Order::AB); - if(flag_writable) - { - const Tensor VT = V.transpose(); - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it0][it1][R] = V; - this->Vws[it1][it0][Rm] = VT; - pthread_rwlock_unlock(&this->rwlock_Vw); - } - return V; + return V_read; } else if(V_read && !VT_read) { @@ -202,7 +190,19 @@ LRI_CV::DPcal_V( } else { - return V_read; + const Tensor V = this->m_abfs_abfs.cal_overlap_matrix( + it0, it1, {0,0,0}, R, + this->index_abfs, this->index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + if(flag_writable) + { + const Tensor VT = V.transpose(); + pthread_rwlock_wrlock(&this->rwlock_Vw); + this->Vws[it0][it1][R] = V; + this->Vws[it1][it0][Rm] = VT; + pthread_rwlock_unlock(&this->rwlock_Vw); + } + return V; } } @@ -226,29 +226,30 @@ LRI_CV::DPcal_C( return c_out; }; + const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Cw); const std::array, 2> - Cr = {this->Cws[it0][it1][R], - this->Cws[it1][it0][-R]}; + C_read = {Global_Func::find(this->Cws, it0, it1, R), + Global_Func::find(this->Cws, it1, it0, Rm)}; pthread_rwlock_unlock(&this->rwlock_Cw); - if(Cr[0]) + if(C_read[0]) { - return Cr[0].data->size() ? Cr[0] : Tensor({}); + return C_read[0]; } else { if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) { - const Tensor A = - this->m_abfslcaos_lcaos.cal_overlap_matrix( - it0, it1, {0,0,0}, {0,0,0}, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B); + const Tensor + A = this->m_abfslcaos_lcaos.cal_overlap_matrix( + it0, it1, {0,0,0}, {0,0,0}, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B); const size_t sa=A.shape[0], sl0=A.shape[1], sl1=A.shape[2]; const Tensor V = DPcal_V( it0, it0, {0,0,0}, true); const Tensor L = cal_I(V); - Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! + const Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! if(flag_writable) { pthread_rwlock_wrlock(&this->rwlock_Cw); @@ -260,38 +261,38 @@ LRI_CV::DPcal_C( else { const std::array, 2> - A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B), - this->m_abfslcaos_lcaos.cal_overlap_matrix( - it1, it0, {0,0,0}, -R, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1BA2)}; + A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( + it0, it1, {0,0,0}, R, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + this->m_abfslcaos_lcaos.cal_overlap_matrix( + it1, it0, {0,0,0}, Rm, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2)}; const size_t sa0=A[0].shape[0], sa1=A[1].shape[0], sl0=A[0].shape[1], sl1=A[0].shape[2]; const std::vector>> V = {{DPcal_V(it0, it0, {0,0,0}, true), DPcal_V(it0, it1, R, false)}, - {DPcal_V(it1, it0, -R, false), + {DPcal_V(it1, it0, Rm, false), DPcal_V(it1, it1, {0,0,0}, true)}}; const std::vector>> L = cal_I(V); - std::array, 2> + const std::array, 2> C = {( L[0][0]*A[0].reshape({sa0,sl0*sl1}) + L[0][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa0,sl0,sl1}), ( L[1][0]*A[0].reshape({sa0,sl0*sl1}) + L[1][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa1,sl0,sl1})}; if(flag_writable) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][R] = C[0]; - this->Cws[it1][it0][-R] = transpose12(C[1]); + this->Cws[it1][it0][Rm] = transpose12(C[1]); pthread_rwlock_unlock(&this->rwlock_Cw); } return C[0]; } - } // end if(!Cr[0]) + } // end if(!C_read[0]) } From eabf499bc4d716f89534335999535a3bc9d7c7cc Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 19 Oct 2022 03:44:47 +0800 Subject: [PATCH 18/40] 1. update openmp in LRI_CV::cal_datas() --- source/module_ri/LRI_CV.hpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index c93396f7e5..dc7bea9b49 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -78,9 +78,10 @@ auto LRI_CV::cal_datas( ModuleBase::timer::tick("LRI_CV", "cal_datas"); std::map>> Datas; + #pragma omp parallel for(size_t i0=0; i0 Date: Thu, 20 Oct 2022 20:58:09 +0800 Subject: [PATCH 19/40] 1. fix some little bugs and warnings --- source/Makefile.system | 2 +- source/module_base/blas_connector.h | 2 +- source/module_ri/Exx_LRI.hpp | 2 +- source/module_ri/Matrix_Orbs11.hpp | 2 ++ source/module_ri/Matrix_Orbs21.hpp | 2 ++ source/module_ri/RI_2D_Comm.h | 2 +- source/module_ri/RI_Util.h | 4 ++-- source/src_lcao/LCAO_hamilt.hpp | 5 +++-- 8 files changed, 13 insertions(+), 8 deletions(-) diff --git a/source/Makefile.system b/source/Makefile.system index 40dfd5a7dc..192624a86a 100644 --- a/source/Makefile.system +++ b/source/Makefile.system @@ -54,5 +54,5 @@ INCLUDES = -I. -Icommands -I${ELPA_INCLUDE_DIR} -I${LAPACK_INCLUDE_DIR} -I${FFTW #========================== # OPTIMIZE OPTIONS #========================== -OPTS = ${INCLUDES} -Ofast -traceback -std=c++11 -simd -march=native -m64 -qopenmp -Werror -Wall -pedantic -g -pthread +OPTS = ${INCLUDES} -Ofast -traceback -std=c++14 -simd -march=native -m64 -qopenmp -Werror -Wall -pedantic -g -pthread OPTS_MPI = -cxx=${CPLUSPLUS} diff --git a/source/module_base/blas_connector.h b/source/module_base/blas_connector.h index 6b246d446e..019550c523 100644 --- a/source/module_base/blas_connector.h +++ b/source/module_base/blas_connector.h @@ -81,7 +81,7 @@ extern "C" void ztrsm_(char *side, char* uplo, char *transa, char *diag, int *m, int *n, std::complex* alpha, std::complex* a, int *lda, std::complex*b, int *ldb); -}; +} // Class BlasConnector provide the connector to fortran lapack routine. // The entire function in this class are static and inline function. diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 499521b066..9f1ea499e9 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -174,7 +174,7 @@ template Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const { const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? - const Tdata frac = -1 * SPIN_multiple; + const Tdata frac = - SPIN_multiple; return frac * Eexx_in; } diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp index 8466ffaee1..ae5dbb7295 100644 --- a/source/module_ri/Matrix_Orbs11.hpp +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -7,6 +7,8 @@ #define MATRIX_ORB11_HPP #include "Matrix_Orbs11.h" +#include "RI_Util.h" +#include "src_pw/global.h" template Tensor Matrix_Orbs11::cal_overlap_matrix( diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index 8e1b2b0a0d..be9878343d 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -7,6 +7,8 @@ #define MATRIX_ORB21_HPP #include "Matrix_Orbs21.h" +#include "RI_Util.h" +#include "src_pw/global.h" template Tensor Matrix_Orbs21::cal_overlap_matrix( diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index edd7a67439..22287da4a6 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -48,7 +48,7 @@ namespace RI_2D_Comm extern inline int get_is_block(const int is_k, const int is_row_b, const int is_col_b); extern inline std::tuple split_is_block(const int is_b); extern inline int get_iwt(const int iat, const int iw_b, const int is_b); -}; +} #include "RI_2D_Comm.hpp" diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index 67a08b781e..0082da5cd3 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -25,13 +25,13 @@ namespace RI_Util Vector3_to_array3(const ModuleBase::Vector3 &v) { return std::array {v.x, v.y, v.z}; - }; + } template inline ModuleBase::Vector3 array3_to_Vector3(const std::array &v) { return ModuleBase::Vector3 {v[0], v[1], v[2]}; - }; + } template Tensor diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index d29c195bbe..8e7d4278ae 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -10,6 +10,7 @@ #include "module_base/global_variable.h" #include "src_ri/abfs-vector3_order.h" #include "module_ri/RI_2D_Comm.h" +#include "module_base/timer.h" #include @@ -58,7 +59,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double auto &HR_sparse_ptr = this->LM->HR_sparse[current_spin][R][iwt0]; double &HR_sparse = HR_sparse_ptr[iwt1]; HR_sparse += Global_Func::convert(frac * Hexx(iw0,iw1)); - if(std::abs(HR_sparse) < sparse_threshold) + if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } else if(GlobalV::NSPIN==4) @@ -66,7 +67,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double auto &HR_sparse_ptr = this->LM->HR_soc_sparse[R][iwt0]; std::complex &HR_sparse = HR_sparse_ptr[iwt1]; HR_sparse += Global_Func::convert>(frac * Hexx(iw0,iw1)); - if(std::abs(HR_sparse) < sparse_threshold) + if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } else From 45bd592962b17492239c313243a5b4d2e1a06198 Mon Sep 17 00:00:00 2001 From: linpz Date: Fri, 21 Oct 2022 00:06:23 +0800 Subject: [PATCH 20/40] 1. fix bug in LCAO_Hamilt::calculate_HR_exx_sparse() --- source/src_lcao/LCAO_hamilt.hpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index 8e7d4278ae..76925ab364 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -77,10 +77,16 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double } } } - this->LM->all_R_coor.insert(R); } } } + + const Abfs::Vector3_Order Rs_period(GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]); + for(int Rx=0; RxLM->all_R_coor.insert(Abfs::Vector3_Order{Rx,Ry,Rz} % Rs_period); + ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); } From 3fdf57e031b4e259442c0e7e8b797cafac6be675 Mon Sep 17 00:00:00 2001 From: linpz Date: Mon, 24 Oct 2022 03:33:29 +0800 Subject: [PATCH 21/40] 1. add LRI_CV::DPcal_o11() --- source/module_ri/LRI_CV.h | 35 +++++++-- source/module_ri/LRI_CV.hpp | 152 ++++++++++++++++++++++++------------ 2 files changed, 128 insertions(+), 59 deletions(-) diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index 4ec169f4e7..c831b82e12 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -63,8 +63,10 @@ class LRI_CV std::map,Tensor>>> Vws; std::map,Tensor>>> Cws; + std::map,std::array,3>>>> dVws; pthread_rwlock_t rwlock_Vw; pthread_rwlock_t rwlock_Cw; + pthread_rwlock_t rwlock_dVw; Matrix_Orbs11 m_abfs_abfs; Matrix_Orbs21 m_abfslcaos_lcaos; @@ -82,7 +84,7 @@ class LRI_CV const bool flag_writable, const T_func_DPcal_data &func_DPcal_data); - Tensor + inline Tensor DPcal_V( const int it0, const int it1, @@ -94,14 +96,33 @@ class LRI_CV const int it1, const Abfs::Vector3_Order &R, const bool flag_writable); + inline std::array,3> + DPcal_dV( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const bool flag_writable); - Tensor - cal_I( const Tensor &m ); - std::vector>> - cal_I( const std::vector>> &ms ); - + template + To11 DPcal_o11( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const bool flag_writable, + pthread_rwlock_t &rwlock_o11, + std::map,To11>>> &o11_ws, + const Tfunc &func_cal_o11); + + Tensor cal_I( const Tensor &m ); + std::vector>> cal_I( const std::vector>> &ms ); + + inline Tensor transform(const Tensor &V ) const; + inline std::array,3> transform(const std::array,3> &dV) const; + + inline bool exist(const Tensor &V) const; + inline bool exist(const std::array,3> &dV) const; }; #include "LRI_CV.hpp" -#endif \ No newline at end of file +#endif diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index dc7bea9b49..73edb476c3 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -148,65 +148,88 @@ auto LRI_CV::cal_Cs( } - -template -Tensor -LRI_CV::DPcal_V( +template template +To11 LRI_CV::DPcal_o11( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const bool flag_writable, + pthread_rwlock_t &rwlock_o11, + std::map,To11>>> &o11_ws, + const Tfunc &func_cal_o11) { const Abfs::Vector3_Order Rm = -R; - pthread_rwlock_rdlock(&this->rwlock_Vw); - const Tensor V_read = Global_Func::find(this->Vws, it0, it1, R); - const Tensor VT_read = Global_Func::find(this->Vws, it1, it0, Rm); - pthread_rwlock_unlock(&this->rwlock_Vw); + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_read = Global_Func::find(o11_ws, it0, it1, R); + pthread_rwlock_unlock(&rwlock_o11); - if(V_read && VT_read) - { - return V_read; - } - else if(V_read && !VT_read) - { - if(flag_writable) - { - const Tensor VT = V_read.transpose(); - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it1][it0][Rm] = VT; - pthread_rwlock_unlock(&this->rwlock_Vw); - } - return V_read; - } - else if(!V_read && VT_read) + if(exist(o11_read)) { - const Tensor V = VT_read.transpose(); - if(flag_writable) - { - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it0][it1][R] = V; - pthread_rwlock_unlock(&this->rwlock_Vw); - } - return V; + return o11_read; } else { - const Tensor V = this->m_abfs_abfs.cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_abfs, - Matrix_Orbs11::Matrix_Order::AB); - if(flag_writable) + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_transform_read = Global_Func::find(o11_ws, it1, it0, Rm); + pthread_rwlock_unlock(&rwlock_o11); + + if(exist(o11_transform_read)) { - const Tensor VT = V.transpose(); - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it0][it1][R] = V; - this->Vws[it1][it0][Rm] = VT; - pthread_rwlock_unlock(&this->rwlock_Vw); + const To11 o11 = this->transform(o11_transform_read); + if(flag_writable) + { + pthread_rwlock_wrlock(&rwlock_o11); + o11_ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; } - return V; - } + else + { + const To11 o11 = func_cal_o11( + it0, it1, ModuleBase::Vector3{0,0,0}, R, + this->index_abfs, this->index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + if(flag_writable) + { + pthread_rwlock_wrlock(&rwlock_o11); + o11_ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; + } // else if(!exist(o11_transform_read)) + } // else if(!exist(o11_read)) +} + +template +Tensor +LRI_CV::DPcal_V( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const bool flag_writable) +{ + const auto cal_overlap_matrix = std::bind( + &Matrix_Orbs11::cal_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); + return this->DPcal_o11(it0, it1, R, flag_writable, this->rwlock_Vw, this->Vws, cal_overlap_matrix); } +template +std::array, 3> +LRI_CV::DPcal_dV( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const bool flag_writable) +{ + const auto cal_grad_overlap_matrix = std::bind( + &Matrix_Orbs11::cal_grad_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); + return this->DPcal_o11(it0, it1, R, flag_writable, this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix); +} template @@ -229,14 +252,12 @@ LRI_CV::DPcal_C( const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Cw); - const std::array, 2> - C_read = {Global_Func::find(this->Cws, it0, it1, R), - Global_Func::find(this->Cws, it1, it0, Rm)}; + const Tensor C_read = Global_Func::find(this->Cws, it0, it1, R); pthread_rwlock_unlock(&this->rwlock_Cw); - if(C_read[0]) + if(C_read) { - return C_read[0]; + return C_read; } else { @@ -293,7 +314,7 @@ LRI_CV::DPcal_C( } return C[0]; } - } // end if(!C_read[0]) + } // end if(!C_read) } @@ -319,4 +340,31 @@ LRI_CV::cal_I( const std::vector>> &ms ) return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); } -#endif \ No newline at end of file + + +template +Tensor LRI_CV::transform(const Tensor &V) const +{ + return V.transpose(); +} +template +std::array,3> LRI_CV::transform(const std::array,3> &dV) const +{ + return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; +} + +template +bool LRI_CV::exist(const Tensor &V) const +{ + return V; +} +template +bool LRI_CV::exist(const std::array,3> &dV) const +{ + for(size_t i=0; i<3; ++i) + if(dV[i]) + return true; + return false; +} + +#endif From 252784be9fd82eca5a305d23c2a1a32f47d6d142 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Tue, 25 Oct 2022 11:01:09 +0800 Subject: [PATCH 22/40] ri: add cmake support. Tests can not compile due to historical problem. Need to be fixed. --- CMakeLists.txt | 4 ++++ source/CMakeLists.txt | 1 + source/module_ri/CMakeLists.txt | 7 +++++++ 3 files changed, 12 insertions(+) create mode 100644 source/module_ri/CMakeLists.txt diff --git a/CMakeLists.txt b/CMakeLists.txt index 011c2e6a57..02fb408a02 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -316,6 +316,9 @@ IF (BUILD_TESTING) endfunction(AddTest) endif() +include_directories(${LIBRI_INCLUDE_DIR}) +include_directories(${LIBCOMM_INCLUDE_DIR}) + add_subdirectory(source) target_link_libraries(${ABACUS_BIN_NAME} @@ -344,6 +347,7 @@ target_link_libraries(${ABACUS_BIN_NAME} hamilt psi esolver + libri ) install(PROGRAMS ${ABACUS_BIN_PATH} diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt index c573b98311..838037a04a 100644 --- a/source/CMakeLists.txt +++ b/source/CMakeLists.txt @@ -21,6 +21,7 @@ add_subdirectory(src_parallel) add_subdirectory(src_pdiag) add_subdirectory(src_pw) add_subdirectory(src_ri) +add_subdirectory(module_ri) add_library( driver diff --git a/source/module_ri/CMakeLists.txt b/source/module_ri/CMakeLists.txt new file mode 100644 index 0000000000..32ea8d6f5a --- /dev/null +++ b/source/module_ri/CMakeLists.txt @@ -0,0 +1,7 @@ +add_library( + libri + OBJECT + Matrix_Orbs11.cpp + Matrix_Orbs21.cpp + RI_2D_Comm.cpp +) \ No newline at end of file From 5d3056946b1c010c7958282bb01290b98a3006aa Mon Sep 17 00:00:00 2001 From: linpz Date: Fri, 28 Oct 2022 11:20:03 +0800 Subject: [PATCH 23/40] 1. add LRI_CV::cal_Cs_dCs() 2. refactor LRI_CV --- source/module_ri/Exx_LRI.hpp | 15 +- source/module_ri/LRI_CV.h | 61 +++--- source/module_ri/LRI_CV.hpp | 313 +++++++++++++++++------------- source/module_ri/LRI_CV_Tools.h | 60 ++++++ source/module_ri/LRI_CV_Tools.hpp | 242 +++++++++++++++++++++++ 5 files changed, 524 insertions(+), 167 deletions(-) create mode 100644 source/module_ri/LRI_CV_Tools.h create mode 100644 source/module_ri/LRI_CV_Tools.hpp diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 9f1ea499e9..132eda5625 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -123,12 +123,23 @@ void Exx_LRI::cal_exx_ions() const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, this->info.V_threshold, true); + const bool flag_cal_dCV = false; // tmp + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); - std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); + if(flag_cal_dCV) + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",flag_cal_dCV}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + if(flag_cal_dCV) + std::array>>,3> &dCs = std::get<1>(Cs_dCs); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index c831b82e12..cc4a2a5606 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -40,18 +40,22 @@ class LRI_CV const double &kmesh_times, const double &ccp_rmesh_times_in); - std::map>> + inline std::map>> cal_Vs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_V, - const bool flag_writable); - std::map>> - cal_Cs( + const std::map &flags); // "writable_Vws" + inline std::array>>,3> + cal_dVs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_C, - const bool flag_writable); + const std::map &flags); // "writable_dVws" + std::pair>>, + std::array>>,3>> + cal_Cs_dCs( + const std::vector &list_A0, + const std::vector &list_A1, + const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" private: std::vector>> lcaos; @@ -64,63 +68,58 @@ class LRI_CV std::map,Tensor>>> Vws; std::map,Tensor>>> Cws; std::map,std::array,3>>>> dVws; + std::map,std::array,3>>>> dCws; pthread_rwlock_t rwlock_Vw; pthread_rwlock_t rwlock_Cw; pthread_rwlock_t rwlock_dVw; + pthread_rwlock_t rwlock_dCw; Matrix_Orbs11 m_abfs_abfs; Matrix_Orbs21 m_abfslcaos_lcaos; - using T_func_DPcal_data = std::function( + template + using T_func_DPcal_data = std::function &R, - const bool flag_writable)>; - std::map>> + const std::map &flags)>; + template + std::map> cal_datas( const std::vector &list_A0, const std::vector &list_A1, - const double threshold, - const bool flag_writable, - const T_func_DPcal_data &func_DPcal_data); + const std::map &flags, + const double &rmesh_times, + const T_func_DPcal_data &func_DPcal_data); inline Tensor DPcal_V( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable); - Tensor - DPcal_C( + const std::map &flags); // "writable_Vws" + inline std::array,3> + DPcal_dV( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable); - inline std::array,3> - DPcal_dV( + const std::map &flags); // "writable_dVws" + std::pair, std::array,3>> + DPcal_C_dC( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable); + const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" template To11 DPcal_o11( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable, + const bool &flag_writable_o11ws, pthread_rwlock_t &rwlock_o11, - std::map,To11>>> &o11_ws, + std::map,To11>>> &o11ws, const Tfunc &func_cal_o11); - - Tensor cal_I( const Tensor &m ); - std::vector>> cal_I( const std::vector>> &ms ); - - inline Tensor transform(const Tensor &V ) const; - inline std::array,3> transform(const std::array,3> &dV) const; - - inline bool exist(const Tensor &V) const; - inline bool exist(const std::array,3> &dV) const; }; #include "LRI_CV.hpp" diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 73edb476c3..3c80a2426a 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -7,8 +7,8 @@ #define LRI_CV_HPP #include "LRI_CV.h" +#include "LRI_CV_Tools.h" #include "src_ri/exx_abfs-abfs_index.h" -#include "Inverse_Matrix.h" #include "RI_Util.h" #include "module_base/tool_title.h" #include "module_base/timer.h" @@ -19,12 +19,18 @@ template LRI_CV::LRI_CV() { pthread_rwlock_init(&rwlock_Vw,NULL); + pthread_rwlock_init(&rwlock_Cw,NULL); + pthread_rwlock_init(&rwlock_dVw,NULL); + pthread_rwlock_init(&rwlock_dCw,NULL); } template LRI_CV::~LRI_CV() { pthread_rwlock_destroy(&rwlock_Vw); + pthread_rwlock_destroy(&rwlock_Cw); + pthread_rwlock_destroy(&rwlock_dVw); + pthread_rwlock_destroy(&rwlock_dCw); } @@ -65,19 +71,19 @@ void LRI_CV::set_orbitals( -template +template template auto LRI_CV::cal_datas( const std::vector &list_A0, const std::vector &list_A1, - const double threshold, - const bool flag_writable, - const T_func_DPcal_data &func_DPcal_data) --> std::map>> + const std::map &flags, + const double &rmesh_times, + const T_func_DPcal_data &func_DPcal_data) +-> std::map> { ModuleBase::TITLE("LRI_CV","cal_datas"); ModuleBase::timer::tick("LRI_CV", "cal_datas"); - std::map>> Datas; + std::map> Datas; #pragma omp parallel for(size_t i0=0; i0::cal_datas( const ModuleBase::Vector3 tau1 = GlobalC::ucell.atoms[it0].tau[ia0]; const ModuleBase::Vector3 tau2 = GlobalC::ucell.atoms[it1].tau[ia1]; const double Rcut = std::min( - GlobalC::ORB.Phi[it0].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it1].getRcut(), - GlobalC::ORB.Phi[it1].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); + GlobalC::ORB.Phi[it0].getRcut() * rmesh_times + GlobalC::ORB.Phi[it1].getRcut(), + GlobalC::ORB.Phi[it1].getRcut() * rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); const Abfs::Vector3_Order R_delta = -tau1+tau2+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec); if( R_delta.norm()*GlobalC::ucell.lat0 < Rcut ) { - const Tensor Data = func_DPcal_data(it0, it1, R_delta, flag_writable); - if(Data.norm(std::numeric_limits::max()) > threshold) - { + const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags); +// if(Data.norm(std::numeric_limits::max()) > threshold) +// { #pragma omp critical(LRI_CV_cal_datas) Datas[list_A0[i0]][list_A1[i1]] = Data; - } +// } } } } @@ -117,34 +123,59 @@ template auto LRI_CV::cal_Vs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_V, - const bool flag_writable) + const std::map &flags) // + "writable_Vws" -> std::map>> { ModuleBase::TITLE("LRI_CV","cal_Vs"); - const T_func_DPcal_data func_DPcal_V = std::bind( &LRI_CV::DPcal_V, this, - std::placeholders::_1, - std::placeholders::_2, - std::placeholders::_3, - std::placeholders::_4); - return this->cal_datas(list_A0, list_A1, threshold_V, flag_writable, func_DPcal_V); + const T_func_DPcal_data> + func_DPcal_V = std::bind( + &LRI_CV::DPcal_V, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + return this->cal_datas(list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_V); } template -auto LRI_CV::cal_Cs( +auto LRI_CV::cal_dVs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_C, - const bool flag_writable) --> std::map>> + const std::map &flags) // + "writable_dVws" +-> std::array>>,3> +{ + ModuleBase::TITLE("LRI_CV","cal_dVs"); + const T_func_DPcal_data,3>> + func_DPcal_dV = std::bind( + &LRI_CV::DPcal_dV, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + return LRI_CV_Tools::change_order( + this->cal_datas(list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_dV)); +} + +template +auto LRI_CV::cal_Cs_dCs( + const std::vector &list_A0, + const std::vector &list_A1, + const std::map &flags) // "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" +-> std::pair>>, std::array>>,3>> { - ModuleBase::TITLE("LRI_CV","cal_Cs"); - const T_func_DPcal_data func_DPcal_C = std::bind( &LRI_CV::DPcal_C, this, - std::placeholders::_1, - std::placeholders::_2, - std::placeholders::_3, - std::placeholders::_4); - return this->cal_datas(list_A0, list_A1, threshold_C, flag_writable, func_DPcal_C); + ModuleBase::TITLE("LRI_CV","cal_Cs_dCs"); + const T_func_DPcal_data, std::array,3>>> + func_DPcal_C_dC = std::bind( + &LRI_CV::DPcal_C_dC, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + std::map, std::array,3>>>> + Cs_dCs_tmp = this->cal_datas(list_A0, list_A1, flags, std::min(1.0,this->ccp_rmesh_times), func_DPcal_C_dC); + + std::map>> Cs; + std::array>>,3> dCs; + for(auto &Cs_dCs_A : Cs_dCs_tmp) + for(auto &Cs_dCs_B : Cs_dCs_A.second) + { + Cs[Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<0>(Cs_dCs_B.second)); + if(flags.at("cal_dC")) + for(int ix=0; ix<3; ++ix) + dCs[ix][Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<1>(Cs_dCs_B.second)[ix]); + } + return std::make_pair(Cs, dCs); } @@ -153,33 +184,33 @@ To11 LRI_CV::DPcal_o11( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable, + const bool &flag_writable_o11ws, pthread_rwlock_t &rwlock_o11, - std::map,To11>>> &o11_ws, + std::map,To11>>> &o11ws, const Tfunc &func_cal_o11) { const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_read = Global_Func::find(o11_ws, it0, it1, R); + const To11 o11_read = Global_Func::find(o11ws, it0, it1, R); pthread_rwlock_unlock(&rwlock_o11); - if(exist(o11_read)) + if(LRI_CV_Tools::exist(o11_read)) { return o11_read; } else { pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_transform_read = Global_Func::find(o11_ws, it1, it0, Rm); + const To11 o11_transform_read = Global_Func::find(o11ws, it1, it0, Rm); pthread_rwlock_unlock(&rwlock_o11); - if(exist(o11_transform_read)) + if(LRI_CV_Tools::exist(o11_transform_read)) { - const To11 o11 = this->transform(o11_transform_read); - if(flag_writable) + const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read); + if(flag_writable_o11ws) // such write may be deleted for memory saving with transform_Rm() every time { pthread_rwlock_wrlock(&rwlock_o11); - o11_ws[it0][it1][R] = o11; + o11ws[it0][it1][R] = o11; pthread_rwlock_unlock(&rwlock_o11); } return o11; @@ -190,15 +221,15 @@ To11 LRI_CV::DPcal_o11( it0, it1, ModuleBase::Vector3{0,0,0}, R, this->index_abfs, this->index_abfs, Matrix_Orbs11::Matrix_Order::AB); - if(flag_writable) + if(flag_writable_o11ws) { pthread_rwlock_wrlock(&rwlock_o11); - o11_ws[it0][it1][R] = o11; + o11ws[it0][it1][R] = o11; pthread_rwlock_unlock(&rwlock_o11); } return o11; - } // else if(!exist(o11_transform_read)) - } // else if(!exist(o11_read)) + } // end else (!exist(o11_transform_read)) + } // end else (!exist(o11_read)) } template @@ -207,13 +238,13 @@ LRI_CV::DPcal_V( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const std::map &flags) // "writable_Vws" { const auto cal_overlap_matrix = std::bind( &Matrix_Orbs11::cal_overlap_matrix, &this->m_abfs_abfs, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); - return this->DPcal_o11(it0, it1, R, flag_writable, this->rwlock_Vw, this->Vws, cal_overlap_matrix); + return this->DPcal_o11(it0, it1, R, flags.at("writable_Vws"), this->rwlock_Vw, this->Vws, cal_overlap_matrix); } template @@ -222,42 +253,52 @@ LRI_CV::DPcal_dV( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const std::map &flags) // "writable_dVws" { + if(ModuleBase::Vector3(0,0,0)==R) + { + assert(it0==it1); + const size_t size = this->index_abfs[it0].count_size; + const std::array, 3> dV = { Tensor({size,size}), Tensor({size,size}), Tensor({size,size}) }; + if(flags.at("writable_dVws")) + { + pthread_rwlock_wrlock(&this->rwlock_dVw); + this->dVws[it0][it1][R] = dV; + pthread_rwlock_unlock(&this->rwlock_dVw); + } + return dV; + } + const auto cal_grad_overlap_matrix = std::bind( &Matrix_Orbs11::cal_grad_overlap_matrix, &this->m_abfs_abfs, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); - return this->DPcal_o11(it0, it1, R, flag_writable, this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix); + return this->DPcal_o11(it0, it1, R, flags.at("writable_dVws"), this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix); } template -Tensor -LRI_CV::DPcal_C( +std::pair, std::array,3>> +LRI_CV::DPcal_C_dC( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const std::map &flags) // "cal_dC", "writable_Cws", "writable_dCws" + "writable_Vws", "writable_dVws" { - auto transpose12 = [](const Tensor &c_in) -> Tensor - { - Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); - for(size_t i0=0; i0 Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Cw); const Tensor C_read = Global_Func::find(this->Cws, it0, it1, R); pthread_rwlock_unlock(&this->rwlock_Cw); + pthread_rwlock_rdlock(&this->rwlock_dCw); + const std::array,3> dC_read = Global_Func::find(this->dCws, it0, it1, R); + pthread_rwlock_unlock(&this->rwlock_dCw); + const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); - if(C_read) + if(C_read && flag_finish_dC) { - return C_read; + return std::make_pair(C_read, dC_read); } else { @@ -268,103 +309,107 @@ LRI_CV::DPcal_C( it0, it1, {0,0,0}, {0,0,0}, this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1A2B); - const size_t sa=A.shape[0], sl0=A.shape[1], sl1=A.shape[2]; - const Tensor V = DPcal_V( it0, it0, {0,0,0}, true); - const Tensor L = cal_I(V); - const Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! - if(flag_writable) + const Tensor V = this->DPcal_V( it0, it0, {0,0,0}, {{"writable_Vws",true}}); + const Tensor L = LRI_CV_Tools::cal_I(V); + + const Tensor C = Global_Func::convert(0.5) * LRI_CV_Tools::mul1(L,A); // Attention 0.5! + if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][{0,0,0}] = C; pthread_rwlock_unlock(&this->rwlock_Cw); } - return C; - } + + if(flag_finish_dC) + { + return std::make_pair(C, dC_read); + } + else + { + const std::vector sizes = {this->index_abfs[it0].count_size, this->index_lcaos[it0].count_size, this->index_lcaos[it0].count_size}; + const std::array,3> + dC({Tensor({sizes}), Tensor({sizes}), Tensor({sizes})}); + if(flags.at("writable_dCws")) + { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][{0,0,0}] = dC; + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C, dC); + } + } // end if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) else { - const std::array, 2> + const std::vector> A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( it0, it1, {0,0,0}, R, this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1A2B), - this->m_abfslcaos_lcaos.cal_overlap_matrix( + this->m_abfslcaos_lcaos.cal_overlap_matrix( it1, it0, {0,0,0}, Rm, this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1BA2)}; - const size_t sa0=A[0].shape[0], sa1=A[1].shape[0], sl0=A[0].shape[1], sl1=A[0].shape[2]; const std::vector>> - V = {{DPcal_V(it0, it0, {0,0,0}, true), - DPcal_V(it0, it1, R, false)}, - {DPcal_V(it1, it0, Rm, false), - DPcal_V(it1, it1, {0,0,0}, true)}}; + V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}), + DPcal_V(it0, it1, R, flags)}, + {DPcal_V(it1, it0, Rm, flags), + DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}}; const std::vector>> - L = cal_I(V); + L = LRI_CV_Tools::cal_I(V); - const std::array, 2> - C = {( L[0][0]*A[0].reshape({sa0,sl0*sl1}) + L[0][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa0,sl0,sl1}), - ( L[1][0]*A[0].reshape({sa0,sl0*sl1}) + L[1][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa1,sl0,sl1})}; - if(flag_writable) + const std::vector> C = LRI_CV_Tools::mul2(L,A); + if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][R] = C[0]; - this->Cws[it1][it0][Rm] = transpose12(C[1]); + this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]); pthread_rwlock_unlock(&this->rwlock_Cw); } - return C[0]; - } - } // end if(!C_read) -} - - - - -template -Tensor -LRI_CV::cal_I( const Tensor &m ) -{ - Inverse_Matrix I; - I.input(m); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output(); -} - -template -std::vector>> -LRI_CV::cal_I( const std::vector>> &ms ) -{ - Inverse_Matrix I; - I.input(ms); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); -} - - -template -Tensor LRI_CV::transform(const Tensor &V) const -{ - return V.transpose(); -} -template -std::array,3> LRI_CV::transform(const std::array,3> &dV) const -{ - return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; + if(flag_finish_dC) + { + return std::make_pair(C[0], dC_read); + } + else + { + const std::vector,3>> + dA = {this->m_abfslcaos_lcaos.cal_grad_overlap_matrix( + it0, it1, {0,0,0}, R, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + LRI_CV_Tools::negative( + this->m_abfslcaos_lcaos.cal_grad_overlap_matrix( + it1, it0, {0,0,0}, Rm, + this->index_abfs, this->index_lcaos, this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2))}; + + const std::array,3> dV_01 = DPcal_dV(it0, it1, R, flags); + const std::array,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); + + std::array>,3> // dC = L*(dA-dV*C) + dC_tmp = LRI_CV_Tools::mul2( + L, + LRI_CV_Tools::change_order( LRI_CV_Tools::minus( + dA, + std::vector,3>>{ + LRI_CV_Tools::mul1(dV_01, C[1]), + LRI_CV_Tools::mul1(dV_10, C[0])}))); + const std::vector,3>> + dC = LRI_CV_Tools::change_order(std::move(dC_tmp)); + if(flags.at("writable_dCws")) + { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][R] = dC[0]; + this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative(LRI_CV_Tools::transpose12(dC[1])); + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C[0], dC[0]); + } // end else (!flag_finish_dC) + } // end else ( (ModuleBase::Vector3(0,0,0)!=R) || (it0!=it1) ) + } // end else (!(C_read && flag_finish_dC)) } -template -bool LRI_CV::exist(const Tensor &V) const -{ - return V; -} -template -bool LRI_CV::exist(const std::array,3> &dV) const -{ - for(size_t i=0; i<3; ++i) - if(dV[i]) - return true; - return false; -} #endif diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h new file mode 100644 index 0000000000..dff0c86e40 --- /dev/null +++ b/source/module_ri/LRI_CV_Tools.h @@ -0,0 +1,60 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_H +#define LRI_CV_TOOLS_H + +#include + +#include +#include +#include + +namespace LRI_CV_Tools +{ + template extern Tensor cal_I( const Tensor &m ); + template extern std::vector>> cal_I( const std::vector>> &ms ); + + template inline Tensor transform_Rm(const Tensor &V ); + template inline std::array,3> transform_Rm(const std::array,3> &dV); + + template inline bool exist(const T &V); + + template + extern Treturn mul1(const T1 &t1, const T2 &t2); + template + extern Treturn mul2(const T1 &mat, const T2 &vec); + + //template + //std::array operator-(const std::array &v1, const std::array &v2); + //template + //std::vector operator-(const std::vector &v1, const std::vector &v2); + template + extern std::vector> minus( + const std::vector> &v1, + const std::vector> &v2); + + template + extern std::array negative(const std::array &v_in); + + template T transpose12(const T &c_in); + + template + extern std::array,N> + change_order(std::vector> &&ds_in); + template + std::vector> + change_order(std::array,N> &&ds_in); + template + extern std::array>,N> + change_order(std::vector>> &&ds_in); + template + extern std::array>,N> + change_order(std::map>> && ds_in); +} + +#include "LRI_CV_Tools.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp new file mode 100644 index 0000000000..0247f71208 --- /dev/null +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -0,0 +1,242 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_HPP +#define LRI_CV_TOOLS_HPP + +#include "LRI_CV_Tools.h" +#include "Inverse_Matrix.h" + +template +Tensor +LRI_CV_Tools::cal_I( const Tensor &m ) +{ + Inverse_Matrix I; + I.input(m); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output(); +} + +template +std::vector>> +LRI_CV_Tools::cal_I( const std::vector>> &ms ) +{ + Inverse_Matrix I; + I.input(ms); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); +} + + + +template +Tensor LRI_CV_Tools::transform_Rm(const Tensor &V) +{ + return V.transpose(); +} + +template +std::array,3> LRI_CV_Tools::transform_Rm(const std::array,3> &dV) +{ + return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; +} + +template +bool LRI_CV_Tools::exist(const Tensor &V) +{ + return V; +} + +template +bool LRI_CV_Tools::exist(const std::array &dV) +{ + for(size_t i=0; i<3; ++i) + if(dV[i]) + return true; + return false; +} + + +template +Tensor LRI_CV_Tools::mul1( + const Tensor &t1, + const Tensor &t2) +{ + const size_t sa0=t1.shape[0], sa1=t2.shape[0], sl0=t2.shape[1], sl1=t2.shape[2]; + return (t1 * t2.reshape({sa1,sl0*sl1})).reshape({sa0,sl0,sl1}); +} +template +std::array LRI_CV_Tools::mul1( + const std::array &t1, + const T &t2) +{ + return std::array{ + mul1(t1[0],t2), mul1(t1[1],t2), mul1(t1[2],t2) }; +} +/* +template +std::array LRI_CV_Tools::mul1( + const T &t1, + const std::array &t2) +{ + return std::array{ + mul1(t1,t2[0]), mul1(t1,t2[1]), mul1(t1,t2[2]) }; +} +*/ + +template +std::vector> LRI_CV_Tools::mul2( + const std::vector>> &mat, + const std::vector> &vec) +{ + const size_t sa0=vec[0].shape[0], sa1=vec[1].shape[0], sl0=vec[0].shape[1], sl1=vec[0].shape[2]; + const Tensor vec0=vec[0].reshape({sa0,sl0*sl1}), vec1=vec[1].reshape({sa1,sl0*sl1}); + return std::vector> + {( mat[0][0]*vec0 + mat[0][1]*vec1 ).reshape({sa0,sl0,sl1}), + ( mat[1][0]*vec0 + mat[1][1]*vec1 ).reshape({sa1,sl0,sl1})}; +} +/* +template +std::array LRI_CV_Tools::mul2( + const std::array &t1, + const T2 &t2) +{ + return std::array{ + mul2(t1[0],t2), mul2(t1[1],t2), mul2(t1[2],t2) }; +} +*/ +template +std::array LRI_CV_Tools::mul2( + const T1 &t1, + const std::array &t2) +{ + return std::array{ + mul2(t1,t2[0]), mul2(t1,t2[1]), mul2(t1,t2[2]) }; +} + +/* +template +std::array LRI_CV_Tools::operator-(const std::array &v1, const std::array &v2) +{ + std::array v; + for(std::size_t i=0; i +std::vector LRI_CV_Tools::operator-(const std::vector &v1, const std::vector &v2) +{ + assert(v1.size()==v2.size()); + std::vector v(v1.size()); + for(std::size_t i=0; i +std::vector> LRI_CV_Tools::minus( + const std::vector> &v1, + const std::vector> &v2) +{ + assert(v1.size()==v2.size()); + std::vector> v(v1.size()); + for(std::size_t i=0; i +std::array LRI_CV_Tools::negative(const std::array &v_in) +{ + std::array v_out; + for(std::size_t i=0; i +Tensor LRI_CV_Tools::transpose12(const Tensor &c_in) +{ + Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); + for(size_t i0=0; i0 +std::array LRI_CV_Tools::transpose12(const std::array &c_in) +{ + std::array c_out; + for(size_t i=0; i +std::array,N> +LRI_CV_Tools::change_order(std::vector> &&ds_in) +{ + std::array,N> ds; + for(int ix=0; ix +std::vector> +LRI_CV_Tools::change_order(std::array,N> &&ds_in) +{ + std::vector> ds(ds_in[0].size()); + for(int ix=0; ix +std::array>,N> +LRI_CV_Tools::change_order(std::vector>> &&ds_in) +{ + std::array>,N> ds; + for(int ix=0; ix +std::array>,N> +LRI_CV_Tools::change_order(std::map>> && ds_in) +{ + std::array>,N> ds; + for(auto &ds_A : ds_in) + for(auto &ds_B : ds_A.second) + for(int ix=0; ix<3; ++ix) + ds[ix][ds_A.first][ds_B.first] = std::move(ds_B.second[ix]); + return ds; +} + +#endif \ No newline at end of file From 6a6c3f4846347b2fb85722d3d8278944a572bd39 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Mon, 31 Oct 2022 12:16:54 +0800 Subject: [PATCH 24/40] ri: fix tests build, still can not build with deepks --- source/module_elecstate/CMakeLists.txt | 2 +- source/module_elecstate/test/CMakeLists.txt | 4 ++-- source/src_lcao/LCAO_hamilt.h | 4 ++++ 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/source/module_elecstate/CMakeLists.txt b/source/module_elecstate/CMakeLists.txt index 406234a462..81d4a62b40 100644 --- a/source/module_elecstate/CMakeLists.txt +++ b/source/module_elecstate/CMakeLists.txt @@ -23,5 +23,5 @@ if(ENABLE_COVERAGE) endif() if(BUILD_TESTING) - #add_subdirectory(test) + add_subdirectory(test) endif() diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt index 116c82ac6e..9a69b1e45e 100644 --- a/source/module_elecstate/test/CMakeLists.txt +++ b/source/module_elecstate/test/CMakeLists.txt @@ -16,7 +16,7 @@ if(ENABLE_LCAO) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) - AddTest( + #[[AddTest( TARGET EState_psiToRho_lcao LIBS ${math_libs} ELPA::ELPA base orb cell neighbor planewave psi SOURCES elecstate_lcao_test.cpp ../elecstate_lcao.cpp ../dm2d_to_grid.cpp @@ -42,7 +42,7 @@ if(ENABLE_LCAO) add_test(NAME EState_psiToRho_lcao_parallel COMMAND ${BASH} elecstate_lcao_parallel_test.sh WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR} - ) + )]] endif() add_library( base_serial diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index d27ab89a97..39cadd4d8a 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -33,8 +33,10 @@ class LCAO_Hamilt void calculat_HR_dftu_sparse(const int ¤t_spin, const double &sparse_threshold); void calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold); +#ifdef __EXX template void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, const std::vector< std::map>, Tensor>>> &Hexxs); +#endif void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_SR_sparse(const double &sparse_threshold); void clear_zero_elements(const int ¤t_spin, const double &sparse_threshold); @@ -65,6 +67,8 @@ class LCAO_Hamilt }; +#ifdef __EXX #include "LCAO_hamilt.hpp" +#endif #endif From 62b07067805513dedf66875b46ff767f8dec0c55 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Mon, 31 Oct 2022 14:45:19 +0800 Subject: [PATCH 25/40] ri: add submodules --- .gitmodules | 8 ++++++++ deps/LibComm | 1 + deps/LibRI | 1 + 3 files changed, 10 insertions(+) create mode 100644 .gitmodules create mode 160000 deps/LibComm create mode 160000 deps/LibRI diff --git a/.gitmodules b/.gitmodules new file mode 100644 index 0000000000..39ac13d6f6 --- /dev/null +++ b/.gitmodules @@ -0,0 +1,8 @@ +[submodule "deps/LibRI"] + path = deps/LibRI + url = https://github.com/abacusmodeling/LibRI.git + branch = v0.1_ABACUS +[submodule "deps/LibComm"] + path = deps/LibComm + url = https://github.com/abacusmodeling/LibComm.git + branch = v0.1_ABACUS diff --git a/deps/LibComm b/deps/LibComm new file mode 160000 index 0000000000..797f0b8108 --- /dev/null +++ b/deps/LibComm @@ -0,0 +1 @@ +Subproject commit 797f0b81089e17a27016cbeff39674626a79f5b4 diff --git a/deps/LibRI b/deps/LibRI new file mode 160000 index 0000000000..879e43a90d --- /dev/null +++ b/deps/LibRI @@ -0,0 +1 @@ +Subproject commit 879e43a90d00e059b659aff7247a6deb618132bf From fba3d52521e69a38b9a06767c76b115e698d6e32 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Mon, 31 Oct 2022 14:58:13 +0800 Subject: [PATCH 26/40] ri: cmake list add submodules --- CMakeLists.txt | 23 ++++++++++++++++++++--- 1 file changed, 20 insertions(+), 3 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 9695f91c68..28d6acc3b1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -22,6 +22,7 @@ option(BUILD_TESTING "Build ABACUS unit tests" OFF) option(GENERATE_TEST_REPORTS "Enable test report generation" OFF) option(INFO "Enable gathering of math library information" OFF) option(ENABLE_COVERAGE "Enable coverage build." OFF) +option(ENABLE_LIBRI "Enable EXX with LibRI." OFF) if(ENABLE_LCAO) set(ABACUS_BIN_NAME abacus) @@ -270,6 +271,25 @@ if(ENABLE_DEEPKS) add_compile_definitions(__DEEPKS) endif() +if (ENABLE_LIBRI) + find_package(Git QUIET) + if(GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git") + # Update submodules as needed + option(GIT_SUBMODULE "Check submodules during build" ON) + if(GIT_SUBMODULE) + message(STATUS "Submodule update") + execute_process(COMMAND ${GIT_EXECUTABLE} submodule update --init --recursive + WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR} + RESULT_VARIABLE GIT_SUBMOD_RESULT) + if(NOT GIT_SUBMOD_RESULT EQUAL "0") + message(FATAL_ERROR "git submodule update --init --recursive failed with ${GIT_SUBMOD_RESULT}, please checkout submodules") + endif() + endif() + endif() + include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibRI/include) + include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibComm/include) +endif() + list(APPEND math_libs m) target_link_libraries(${ABACUS_BIN_NAME} ${math_libs}) @@ -371,9 +391,6 @@ IF (BUILD_TESTING) endfunction(AddTest) endif() -include_directories(${LIBRI_INCLUDE_DIR}) -include_directories(${LIBCOMM_INCLUDE_DIR}) - add_subdirectory(source) target_link_libraries(${ABACUS_BIN_NAME} From 251b399410c3917effe066bb6a33e160385ab458 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Mon, 31 Oct 2022 17:41:00 +0800 Subject: [PATCH 27/40] ri: clean up exx and temporarily remove RPA test --- CMakeLists.txt | 25 +++-- source/input_conv.cpp | 6 +- source/module_base/CMakeLists.txt | 1 + .../abfs-vector3_order.cpp | 0 .../abfs-vector3_order.h | 2 +- source/module_esolver/esolver_ks_lcao.cpp | 31 +++--- .../module_esolver/esolver_ks_lcao_elec.cpp | 10 +- source/module_esolver/esolver_ks_pw.cpp | 2 +- source/module_gint/gint_k.h | 2 +- source/module_hamilt/ks_lcao/op_exx_lcao.cpp | 7 +- source/module_ri/CMakeLists.txt | 16 +-- source/module_ri/LRI_CV.h | 4 +- source/module_rpa/CMakeLists.txt | 20 ++-- source/module_rpa/rpa.h | 8 +- source/src_io/cal_r_overlap_R.cpp | 6 +- source/src_io/cal_r_overlap_R.h | 1 + source/src_io/unk_overlap_lcao.cpp | 48 ++------- source/src_lcao/LCAO_hamilt.cpp | 18 ++-- source/src_lcao/LCAO_hamilt.h | 2 + source/src_lcao/LCAO_hamilt.hpp | 4 +- source/src_lcao/LCAO_matrix.h | 2 +- source/src_lcao/global_fp.cpp | 2 +- source/src_lcao/serialization_boost.h | 2 +- source/src_lcao/serialization_cereal.h | 2 +- source/src_pw/energy.cpp | 6 +- source/src_pw/global.cpp | 2 +- source/src_pw/hamilt_pw_old.cpp | 12 +-- source/src_ri/CMakeLists.txt | 99 ++++++++++--------- source/src_ri/abfs.cpp | 2 +- source/src_ri/exx_abfs-dm.h | 4 +- .../src_ri/exx_abfs-parallel-communicate-dm.h | 4 +- .../exx_abfs-parallel-communicate-dm2.h | 4 +- .../exx_abfs-parallel-communicate-dm3.h | 4 +- .../exx_abfs-parallel-communicate-hexx.h | 4 +- source/src_ri/exx_abfs-screen-cauchy.h | 4 +- source/src_ri/exx_lcao.h | 2 +- tests/integrate/CASES | 4 +- 37 files changed, 181 insertions(+), 191 deletions(-) rename source/{src_ri => module_base}/abfs-vector3_order.cpp (100%) rename source/{src_ri => module_base}/abfs-vector3_order.h (98%) diff --git a/CMakeLists.txt b/CMakeLists.txt index 28d6acc3b1..b559689e00 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -56,7 +56,7 @@ if(ENABLE_COVERAGE) add_coverage(${ABACUS_BIN_NAME}) endif() -set(CMAKE_CXX_STANDARD 14) +set(CMAKE_CXX_STANDARD 11) set(CMAKE_CXX_STANDARD_REQUIRED ON) if (CMAKE_COMPILER_IS_GNUCXX AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5) message(WARNING "GCC4 is not fully supported.") @@ -272,6 +272,7 @@ if(ENABLE_DEEPKS) endif() if (ENABLE_LIBRI) + set(CMAKE_CXX_STANDARD 14) find_package(Git QUIET) if(GIT_FOUND AND EXISTS "${PROJECT_SOURCE_DIR}/.git") # Update submodules as needed @@ -288,6 +289,13 @@ if (ENABLE_LIBRI) endif() include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibRI/include) include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibComm/include) + add_compile_definitions( + __EXX + EXX_DM=3 + EXX_H_COMM=2 + TEST_EXX_LCAO=0 + TEST_EXX_RADIAL=1 + ) endif() list(APPEND math_libs m) @@ -336,11 +344,6 @@ add_compile_definitions( __FFTW3 __SELINV METIS - __EXX - EXX_DM=3 - EXX_H_COMM=2 - TEST_EXX_LCAO=0 - TEST_EXX_RADIAL=1 ) if(INFO) @@ -403,7 +406,6 @@ target_link_libraries(${ABACUS_BIN_NAME} neighbor io relax - ri parallel pw driver @@ -413,7 +415,6 @@ target_link_libraries(${ABACUS_BIN_NAME} hamilt psi esolver - libri ) if(ENABLE_LCAO) @@ -424,10 +425,16 @@ if(ENABLE_LCAO) mrrr pdiag genelpa - rpa ) endif() +if (ENABLE_LIBRI) + target_link_libraries(${ABACUS_BIN_NAME} + ri + libri + rpa) +endif() + if(ENABLE_COVERAGE) coverage_evaluate() endif() diff --git a/source/input_conv.cpp b/source/input_conv.cpp index 2cb217bfd9..0e361c9d4c 100644 --- a/source/input_conv.cpp +++ b/source/input_conv.cpp @@ -357,7 +357,7 @@ void Input_Conv::Convert(void) //---------------------------------------------------------- // about exx, Peize Lin add 2018-06-20 //---------------------------------------------------------- -#ifdef __MPI // liyuanbo 2022/2/23 +#ifdef __EXX #ifdef __LCAO if (INPUT.dft_functional == "hf") @@ -410,8 +410,8 @@ void Input_Conv::Convert(void) //EXX does not support any symmetry analyse, force symmetry setting to -1 ModuleSymmetry::Symmetry::symm_flag = -1; } -#endif -#endif +#endif // __LCAO +#endif // __EXX GlobalC::ppcell.cell_factor = INPUT.cell_factor; // LiuXh add 20180619 //---------------------------------------------------------- diff --git a/source/module_base/CMakeLists.txt b/source/module_base/CMakeLists.txt index 1595452d44..da876797fa 100644 --- a/source/module_base/CMakeLists.txt +++ b/source/module_base/CMakeLists.txt @@ -38,6 +38,7 @@ add_library( tool_quit.cpp tool_title.cpp ylm.cpp + abfs-vector3_order.cpp ) if(ENABLE_COVERAGE) diff --git a/source/src_ri/abfs-vector3_order.cpp b/source/module_base/abfs-vector3_order.cpp similarity index 100% rename from source/src_ri/abfs-vector3_order.cpp rename to source/module_base/abfs-vector3_order.cpp diff --git a/source/src_ri/abfs-vector3_order.h b/source/module_base/abfs-vector3_order.h similarity index 98% rename from source/src_ri/abfs-vector3_order.h rename to source/module_base/abfs-vector3_order.h index f6e87ab633..e0668b44f7 100644 --- a/source/src_ri/abfs-vector3_order.h +++ b/source/module_base/abfs-vector3_order.h @@ -6,7 +6,7 @@ #ifndef ABFS_VECTOR3_ORDER_H #define ABFS_VECTOR3_ORDER_H -#include "abfs.h" +#include "src_ri/abfs.h" // mohan comment out 2021-02-06 //#include diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 110518c2c6..32a1242ca2 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -13,7 +13,9 @@ #include "src_pw/occupy.h" #include "src_pw/symmetry_rho.h" #include "src_pw/threshold_elec.h" +#ifdef __EXX #include "module_rpa/rpa.h" +#endif #ifdef __DEEPKS #include "../module_deepks/LCAO_deepks.h" @@ -89,7 +91,7 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell) this->LM.divide_HS_in_frag(GlobalV::GAMMA_ONLY_LOCAL, orb_con.ParaV); //------------------init Hamilt_lcao---------------------- -#ifdef __MPI +#ifdef __EXX if (GlobalV::CALCULATION == "nscf") { switch (GlobalC::exx_info.info_global.hybrid_type) @@ -293,18 +295,10 @@ void ESolver_KS_LCAO::Init_Basis_lcao(ORB_control& orb_con, Input& inp, UnitCell ucell.infoNL.setupNonlocal(ucell.ntype, ucell.atoms, GlobalV::ofs_running, GlobalC::ORB); -#ifdef __MPI - this->orb_con.set_orb_tables(GlobalV::ofs_running, - GlobalC::UOT, - GlobalC::ORB, - ucell.lat0, - GlobalV::deepks_setorb, - Exx_Abfs::Lmax, - ucell.infoNL.nprojmax, - ucell.infoNL.nproj, - ucell.infoNL.Beta); -#else int Lmax = 0; +#ifdef __EXX + Lmax = Exx_Abfs::Lmax; +#endif this->orb_con.set_orb_tables(GlobalV::ofs_running, GlobalC::UOT, GlobalC::ORB, @@ -314,7 +308,6 @@ void ESolver_KS_LCAO::Init_Basis_lcao(ORB_control& orb_con, Input& inp, UnitCell ucell.infoNL.nprojmax, ucell.infoNL.nproj, ucell.infoNL.Beta); -#endif if (this->orb_con.setup_2d) this->orb_con.setup_2d_division(GlobalV::ofs_running, GlobalV::ofs_warning); @@ -417,7 +410,7 @@ void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter) } } -#ifdef __MPI +#ifdef __EXX // calculate exact-exchange if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) { @@ -492,7 +485,7 @@ void ESolver_KS_LCAO::hamilt2density(int istep, int iter, double ethr) GlobalC::en.print_band(ik); } -#ifdef __MPI +#ifdef __EXX // add exx // Peize Lin add 2016-12-03 GlobalC::en.set_exx(); @@ -702,11 +695,13 @@ void ESolver_KS_LCAO::afterscf(const int istep) } } +#ifdef __EXX const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.write_Hexxs(file_name_exx); else GlobalC::exx_lri_complex.write_Hexxs(file_name_exx); +#endif if (GlobalC::pot.out_pot == 2) { @@ -957,12 +952,14 @@ void ESolver_KS_LCAO::afterscf(const int istep) GlobalC::dmft.out_to_dmft(this->LOWF, *this->UHM.LM); } +#ifdef __EXX if(INPUT.rpa) { ModuleRPA::DFT_RPA_interface rpa_interface(GlobalC::exx_info.info_global); rpa_interface.rpa_exx_lcao().info.files_abfs = GlobalV::rpa_orbitals; rpa_interface.out_for_RPA(*(this->LOWF.ParaV), *(this->psi), this->LOC); } +#endif if (hsolver::HSolverLCAO::out_mat_hsR) { this->output_HS_R(istep); // LiuXh add 2019-07-15 @@ -992,7 +989,7 @@ void ESolver_KS_LCAO::afterscf(const int istep) bool ESolver_KS_LCAO::do_after_converge(int& iter) { -#ifdef __MPI +#ifdef __EXX if (Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) { //no separate_loop case @@ -1039,7 +1036,7 @@ bool ESolver_KS_LCAO::do_after_converge(int& iter) return false; } } -#endif // __MPI +#endif // __EXX return true; } diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index d145a11dc2..d45051075d 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -306,6 +306,7 @@ namespace ModuleESolver this->beforesolver(istep); //Peize Lin add 2016-12-03 +#ifdef __EXX #ifdef __MPI if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) { @@ -330,7 +331,8 @@ namespace ModuleESolver return; } } -#endif +#endif // __MPI +#endif // __EXX // 1. calculate ewald energy. // mohan update 2021-02-25 if(!GlobalV::test_skip_ewald) @@ -463,7 +465,8 @@ namespace ModuleESolver time_t time_start = std::time(NULL); - #ifdef __MPI +#ifdef __EXX +#ifdef __MPI // Peize Lin add 2018-08-14 switch (GlobalC::exx_info.info_global.hybrid_type) { @@ -479,7 +482,8 @@ namespace ModuleESolver GlobalC::exx_lri_complex.read_Hexxs(file_name_exx); break; } - #endif +#endif // __MPI +#endif // __EXX // mohan add 2021-02-09 // in ions, istep starts from 1, diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 1cd2c31f74..e7bcf2116e 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -329,7 +329,7 @@ namespace ModuleESolver // add exx #ifdef __LCAO -#ifdef __MPI +#ifdef __EXX GlobalC::en.set_exx(); // Peize Lin add 2019-03-09 #endif #endif diff --git a/source/module_gint/gint_k.h b/source/module_gint/gint_k.h index ef34a507d6..2ab2101170 100644 --- a/source/module_gint/gint_k.h +++ b/source/module_gint/gint_k.h @@ -8,7 +8,7 @@ #include "gint.h" // add by jingan for map<> in 2021-12-2, will be deleted in the future -#include "../src_ri/abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" class Gint_k : public Gint { diff --git a/source/module_hamilt/ks_lcao/op_exx_lcao.cpp b/source/module_hamilt/ks_lcao/op_exx_lcao.cpp index e0fd589518..2b9f30f251 100644 --- a/source/module_hamilt/ks_lcao/op_exx_lcao.cpp +++ b/source/module_hamilt/ks_lcao/op_exx_lcao.cpp @@ -21,7 +21,7 @@ void OperatorEXX>::contributeHR() template<> void OperatorEXX>::contributeHk(int ik) { -#ifdef __MPI //liyuanbo 2022/2/23 +#ifdef __EXX // Peize Lin add 2016-12-03 auto &exx_lri = GlobalC::exx_lri_double; auto &exx_info = GlobalC::exx_info; @@ -44,7 +44,7 @@ void OperatorEXX>::contributeHk(int ik) template<> void OperatorEXX>>::contributeHk(int ik) { -#ifdef __MPI //liyuanbo 2022/2/23 +#ifdef __EXX // Peize Lin add 2016-12-03 auto &exx_lri = GlobalC::exx_lri_complex; auto &exx_info = GlobalC::exx_info; @@ -63,5 +63,4 @@ void OperatorEXX>>::contributeHk(int ik) } #endif } - -} \ No newline at end of file +} // namespace hamilt \ No newline at end of file diff --git a/source/module_ri/CMakeLists.txt b/source/module_ri/CMakeLists.txt index 32ea8d6f5a..ec047ccd9f 100644 --- a/source/module_ri/CMakeLists.txt +++ b/source/module_ri/CMakeLists.txt @@ -1,7 +1,9 @@ -add_library( - libri - OBJECT - Matrix_Orbs11.cpp - Matrix_Orbs21.cpp - RI_2D_Comm.cpp -) \ No newline at end of file +if (ENABLE_LIBRI) + add_library( + libri + OBJECT + Matrix_Orbs11.cpp + Matrix_Orbs21.cpp + RI_2D_Comm.cpp + ) +endif() \ No newline at end of file diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index 4ec169f4e7..b8e120cff6 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -9,7 +9,7 @@ #include "Matrix_Orbs11.h" #include "Matrix_Orbs21.h" #include "module_orbital/ORB_atomic_lm.h" -#include "src_ri/abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include "module_base/element_basis_index.h" #include @@ -104,4 +104,4 @@ class LRI_CV #include "LRI_CV.hpp" -#endif \ No newline at end of file +#endif diff --git a/source/module_rpa/CMakeLists.txt b/source/module_rpa/CMakeLists.txt index 45580600ae..f71bfbd6cd 100644 --- a/source/module_rpa/CMakeLists.txt +++ b/source/module_rpa/CMakeLists.txt @@ -1,11 +1,13 @@ -if(ENABLE_LCAO) - add_library( - rpa - OBJECT - rpa.cpp - ) +if (ENABLE_LIBRI) + if(ENABLE_LCAO) + add_library( + rpa + OBJECT + rpa.cpp + ) - if(ENABLE_COVERAGE) - add_coverage(rpa) + if(ENABLE_COVERAGE) + add_coverage(rpa) + endif() endif() -endif() +endif () diff --git a/source/module_rpa/rpa.h b/source/module_rpa/rpa.h index 269d81026e..8981e9e017 100644 --- a/source/module_rpa/rpa.h +++ b/source/module_rpa/rpa.h @@ -1,10 +1,10 @@ #ifndef ABACUS_RPA_H #define ABACUS_RPA_H -#include "../input.h" -#include "../module_base/complexmatrix.h" -#include "../module_base/matrix.h" -#include "../src_ri/abfs-vector3_order.h" +#include "input.h" +#include "module_base/complexmatrix.h" +#include "module_base/matrix.h" +#include "module_base/abfs-vector3_order.h" #include "src_lcao/local_orbital_charge.h" #include "src_pw/global.h" #include "src_ri/exx_lcao.h" diff --git a/source/src_io/cal_r_overlap_R.cpp b/source/src_io/cal_r_overlap_R.cpp index 4558d555a6..7e72d8c771 100644 --- a/source/src_io/cal_r_overlap_R.cpp +++ b/source/src_io/cal_r_overlap_R.cpp @@ -21,8 +21,12 @@ void cal_r_overlap_R::initialize_orb_table() int Lmax_used = 0; int Lmax = 0; + int exx_lmax = 0; +#ifdef __EXX + exx_lmax = Exx_Abfs::Lmax; +#endif - MOT.init_Table_Spherical_Bessel(2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + MOT.init_Table_Spherical_Bessel(2, 3, Lmax_used, Lmax, exx_lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); ModuleBase::Ylm::set_coefficients(); MGT.init_Gaunt_CH(Lmax); MGT.init_Gaunt(Lmax); diff --git a/source/src_io/cal_r_overlap_R.h b/source/src_io/cal_r_overlap_R.h index 0e33170f38..bb96ec5097 100644 --- a/source/src_io/cal_r_overlap_R.h +++ b/source/src_io/cal_r_overlap_R.h @@ -15,6 +15,7 @@ #include "../module_orbital/ORB_read.h" #include "../module_orbital/parallel_orbitals.h" #include "../module_base/vector3.h" +#include "../module_base/abfs-vector3_order.h" #include "../module_base/ylm.h" #include "write_HS.h" diff --git a/source/src_io/unk_overlap_lcao.cpp b/source/src_io/unk_overlap_lcao.cpp index cca0614127..3f04f2a04c 100644 --- a/source/src_io/unk_overlap_lcao.cpp +++ b/source/src_io/unk_overlap_lcao.cpp @@ -69,11 +69,14 @@ void unkOverlap_lcao::init(std::complex*** wfc_k_grid) GlobalC::ORB.get_dR(),// delta R, for making radial table GlobalC::ORB.get_dk()); // delta k, for integration in k space -#ifdef __MPI //liyuanbo 2022/2/23 - MOT.init_Table_Spherical_Bessel (2, 3, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + int exx_lmax = 0; +#ifdef __EXX + exx_lmax = Exx_Abfs::Lmax; #endif + MOT.init_Table_Spherical_Bessel(2, 3, Lmax_used, Lmax, exx_lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); - ModuleBase::Ylm::set_coefficients (); + + ModuleBase::Ylm::set_coefficients(); MGT.init_Gaunt_CH( Lmax ); MGT.init_Gaunt( Lmax ); @@ -119,7 +122,6 @@ void unkOverlap_lcao::init(std::complex*** wfc_k_grid) } } - //获取每个cpu核的原子轨道系数 for(int ik = 0; ik < kpoints_number; ik++) { @@ -170,8 +172,6 @@ void unkOverlap_lcao::init(std::complex*** wfc_k_grid) } } - - for(int TA = 0; TA < GlobalC::ucell.ntype; TA++) { for (int TB = 0; TB < GlobalC::ucell.ntype; TB++) @@ -237,11 +237,8 @@ void unkOverlap_lcao::init(std::complex*** wfc_k_grid) for( auto &co6 : co5.second ) co6.second.init_radial_table(); - - //std::cout << "unkOverlap_lcao::init end" << std::endl; return; - } int unkOverlap_lcao::iw2it(int iw) @@ -350,7 +347,6 @@ int unkOverlap_lcao::iw2iN(int iw) } } return iN; - } int unkOverlap_lcao::iw2im(int iw) @@ -380,7 +376,6 @@ int unkOverlap_lcao::iw2im(int iw) return im; } - //寻找近邻原子 void unkOverlap_lcao::cal_R_number() { @@ -442,7 +437,6 @@ void unkOverlap_lcao::cal_R_number() return; } - void unkOverlap_lcao::cal_orb_overlap() { //std::cout << "the cal_orb_overlap is start" << std::endl; @@ -453,12 +447,9 @@ void unkOverlap_lcao::cal_orb_overlap() psi_psi[iw].resize(GlobalV::NLOCAL); psi_r_psi[iw].resize(GlobalV::NLOCAL); } - - ModuleBase::Vector3 origin_point(0.0,0.0,0.0); - - + for(int iw1 = 0; iw1 < GlobalV::NLOCAL; iw1++) { for(int iw2 = 0; iw2 < GlobalV::NLOCAL; iw2++) @@ -483,13 +474,10 @@ void unkOverlap_lcao::cal_orb_overlap() psi_r_psi[iw1][iw2].push_back(overlap); } - - } } //std::cout << "the cal_orb_overlap is end" << std::endl; - return; } @@ -515,8 +503,7 @@ std::complex unkOverlap_lcao::unkdotp_LCAO(const int ik_L, const int ik_ // iw1 和 iw2 永远没有overlap if( orb1_orb2_R[iw1][iw2].empty() ) continue; - - + // e^i( ik_R*Rn - dk*tau1 ) ModuleBase::Vector3 tau1 = GlobalC::ucell.atoms[ iw2it(iw1) ].tau[ iw2ia(iw1) ]; ModuleBase::Vector3 tau2 = GlobalC::ucell.atoms[ iw2it(iw2) ].tau[ iw2ia(iw2) ]; @@ -542,10 +529,8 @@ std::complex unkOverlap_lcao::unkdotp_LCAO(const int ik_L, const int ik_ // test by jingan */ } - } } - #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. @@ -663,10 +648,7 @@ void unkOverlap_lcao::get_lcao_wfc_global_ik(std::complex **ctot, std::c tag = GlobalV::DRANK * 3 + 2; MPI_Send(csend, GlobalV::NBANDS*GlobalC::GridT.lgd, mpicomplex, 0, tag, DIAG_WORLD); - - delete[] csend; - } #endif }// end i==GlobalV::DRANK @@ -688,7 +670,6 @@ void unkOverlap_lcao::get_lcao_wfc_global_ik(std::complex **ctot, std::c } delete[] ctot_send; - return; } @@ -718,7 +699,6 @@ void unkOverlap_lcao::prepare_midmatrix_pblas(const int ik_L, const int ik_R, co } } } - } std::complex unkOverlap_lcao::det_berryphase(const int ik_L, const int ik_R, @@ -776,15 +756,13 @@ std::complex unkOverlap_lcao::det_berryphase(const int ik_L, const int i det = det * out_matrix[index]; } } - } delete[] ipiv; #endif delete[] midmatrix; delete[] C_matrix; delete[] out_matrix; - - + #ifdef __MPI // note: the mpi uses MPI_COMMON_WORLD,so you must make the GlobalV::KPAR = 1. std::complex result; @@ -850,11 +828,3 @@ void unkOverlap_lcao::test(std::complex*** wfc_k_grid) } */ } - - - - - - - - diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index 935e2535db..bde7e2f50f 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -83,7 +83,7 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector d this->GG.cal_vlocal(&inout); } - #ifdef __MPI //liyuanbo 2022/2/23 +#ifdef __EXX // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { @@ -124,7 +124,7 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector d *this->LM); } } - #endif +#endif // __EXX } time_t time_vlocal_end = time(NULL); @@ -256,7 +256,7 @@ void LCAO_Hamilt::calculate_Hk(const int &ik) this->GK.folding_vl_k(ik, this->LM); - #ifdef __MPI //liyuanbo 2022/2/23 +#ifdef __EXX // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { @@ -297,7 +297,7 @@ void LCAO_Hamilt::calculate_Hk(const int &ik) *this->LM); } } - #endif +#endif // __EXX } //----------------------------------------- @@ -827,6 +827,7 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int ¤t_spin, const double &sp } } +#ifdef __EXX #ifdef __MPI if (GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HF || GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::PBE0 || @@ -839,7 +840,8 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int ¤t_spin, const double &sp else this->calculate_HR_exx_sparse(current_spin, sparse_threshold, GlobalC::exx_lri_complex.Hexxs); } -#endif +#endif // __MPI +#endif // __EXX clear_zero_elements(current_spin, sparse_threshold); } @@ -1078,7 +1080,7 @@ void LCAO_Hamilt::calculat_HR_dftu_soc_sparse(const int ¤t_spin, const dou #include "src_external/src_test/src_global/matrix-test.h" -#ifdef __MPI +#ifdef __EXX // Peize Lin add 2021.11.16 void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold) { @@ -1155,7 +1157,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); } -#endif +#endif // __EXX // in case there are elements smaller than the threshold void LCAO_Hamilt::clear_zero_elements(const int ¤t_spin, const double &sparse_threshold) @@ -1244,9 +1246,7 @@ void LCAO_Hamilt::clear_zero_elements(const int ¤t_spin, const double &spa } } } - } - } void LCAO_Hamilt::destroy_all_HSR_sparse(void) diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index 39cadd4d8a..2832113802 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -7,7 +7,9 @@ #include "../module_gint/gint_gamma.h" #include "../module_gint/gint_k.h" +#ifdef __EXX #include +#endif class LCAO_Hamilt { diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index 76925ab364..62439e5024 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -8,7 +8,7 @@ #include "LCAO_hamilt.h" #include "module_base/global_variable.h" -#include "src_ri/abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include "module_ri/RI_2D_Comm.h" #include "module_base/timer.h" @@ -90,4 +90,4 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); } -#endif \ No newline at end of file +#endif diff --git a/source/src_lcao/LCAO_matrix.h b/source/src_lcao/LCAO_matrix.h index cd80249d76..ac8cdacced 100644 --- a/source/src_lcao/LCAO_matrix.h +++ b/source/src_lcao/LCAO_matrix.h @@ -8,7 +8,7 @@ #include "../module_orbital/parallel_orbitals.h" // add by jingan for map<> in 2021-12-2, will be deleted in the future -#include "../src_ri/abfs-vector3_order.h" +#include "../module_base/abfs-vector3_order.h" class LCAO_Matrix { diff --git a/source/src_lcao/global_fp.cpp b/source/src_lcao/global_fp.cpp index 578b904450..f605c7463a 100644 --- a/source/src_lcao/global_fp.cpp +++ b/source/src_lcao/global_fp.cpp @@ -6,7 +6,7 @@ namespace GlobalC Grid_Driver GridD(GlobalV::test_deconstructor, GlobalV::test_grid_driver,GlobalV::test_grid); SubGrid_oper SGO; //mohan add 2012-01-12 -#ifdef __MPI //liyuanbo 2022/2/23 +#ifdef __EXX Exx_Lcao exx_lcao(GlobalC::exx_info.info_global); // Peize Lin add 2016-12-03 Exx_LRI exx_lri_double(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06 Exx_LRI> exx_lri_complex(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06 diff --git a/source/src_lcao/serialization_boost.h b/source/src_lcao/serialization_boost.h index 99718db9a7..7d830b4b0e 100644 --- a/source/src_lcao/serialization_boost.h +++ b/source/src_lcao/serialization_boost.h @@ -12,7 +12,7 @@ #include #include "../module_base/vector3.h" -#include "../src_ri/abfs-vector3_order.h" +#include "../module_base/abfs-vector3_order.h" #include "../module_base/matrix.h" #include "../module_base/matrix_wrapper.h" diff --git a/source/src_lcao/serialization_cereal.h b/source/src_lcao/serialization_cereal.h index 36642aed93..e6c5a46f2b 100644 --- a/source/src_lcao/serialization_cereal.h +++ b/source/src_lcao/serialization_cereal.h @@ -10,7 +10,7 @@ #include #include "../module_base/vector3.h" -#include "../src_ri/abfs-vector3_order.h" +#include "../module_base/abfs-vector3_order.h" #include "../module_base/matrix.h" #include "src_io/read_txt_input_value.h" #include "src_io/read_txt_input_item.h" diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index b503e24a60..a7679bbe83 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -541,8 +541,8 @@ void energy::print_band(const int &ik) } // Peize Lin add 2016-12-03 +#ifdef __EXX #ifdef __LCAO -#ifdef __MPI void energy::set_exx() { ModuleBase::TITLE("energy", "set_exx"); @@ -578,5 +578,5 @@ void energy::set_exx() return; } -#endif //__MPI -#endif //_LCAO +#endif //__LCAO +#endif //__EXX diff --git a/source/src_pw/global.cpp b/source/src_pw/global.cpp index 961782f490..03d21cb3cf 100644 --- a/source/src_pw/global.cpp +++ b/source/src_pw/global.cpp @@ -13,7 +13,7 @@ ModulePW::PW_Basis_K* wfcpw; energy en; wavefunc wf; Hamilt hm; -#ifdef __MPI +#ifdef __EXX Exx_Info exx_info; Exx_Lip exx_lip(exx_info.info_lip); #endif diff --git a/source/src_pw/hamilt_pw_old.cpp b/source/src_pw/hamilt_pw_old.cpp index 72c8dbffe7..f3b6d635f4 100644 --- a/source/src_pw/hamilt_pw_old.cpp +++ b/source/src_pw/hamilt_pw_old.cpp @@ -141,7 +141,7 @@ void Hamilt_PW::diagH_subspace( // Peize Lin add 2019-03-09 #ifdef __LCAO -#ifdef __MPI +#ifdef __EXX if(GlobalV::BASIS_TYPE=="lcao_in_pw") { auto add_Hexx = [&](const double alpha) @@ -168,8 +168,8 @@ void Hamilt_PW::diagH_subspace( } } } -#endif -#endif +#endif // __EXX +#endif // __LCAO if(GlobalV::NPROC_IN_POOL>1) { @@ -183,7 +183,7 @@ void Hamilt_PW::diagH_subspace( // Peize Lin add 2019-03-09 #ifdef __LCAO -#ifdef __MPI +#ifdef __EXX if("lcao_in_pw"==GlobalV::BASIS_TYPE) { switch(GlobalC::exx_info.info_global.hybrid_type) @@ -196,8 +196,8 @@ void Hamilt_PW::diagH_subspace( break; } } -#endif -#endif +#endif // __EXX +#endif // __LCAO //======================= //diagonize the H-matrix diff --git a/source/src_ri/CMakeLists.txt b/source/src_ri/CMakeLists.txt index 2f493a6f39..84b7cdca0f 100644 --- a/source/src_ri/CMakeLists.txt +++ b/source/src_ri/CMakeLists.txt @@ -1,52 +1,53 @@ -list(APPEND objects - exx_lip.cpp -) - -if(ENABLE_LCAO) +if (ENABLE_LIBRI) list(APPEND objects - abfs-vector3_order.cpp - abfs.cpp - conv_coulomb_pot.cpp - conv_coulomb_pot_k.cpp - exx_abfs-abfs_index.cpp - exx_abfs-construct_orbs.cpp - exx_abfs-dm.cpp - exx_abfs-inverse_matrix_double.cpp - exx_abfs-io.cpp - exx_abfs-jle.cpp - exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp - exx_abfs-matrix_orbs11.cpp - exx_abfs-matrix_orbs21.cpp - exx_abfs-matrix_orbs22.cpp - # exx_abfs-parallel-communicate-allreduce.cpp - # exx_abfs-parallel-communicate-dm-allreduce.cpp - # exx_abfs-parallel-communicate-dm.cpp - # exx_abfs-parallel-communicate-dm2.cpp - exx_abfs-parallel-communicate-dm3-allreduce.cpp - exx_abfs-parallel-communicate-dm3.cpp - exx_abfs-parallel-communicate-function.cpp - # exx_abfs-parallel-communicate-hexx-allreduce.cpp - exx_abfs-parallel-communicate-hexx-allreduce2.cpp - exx_abfs-parallel-communicate-hexx.cpp - exx_abfs-parallel-distribute-htime.cpp - exx_abfs-parallel-distribute-kmeans.cpp - exx_abfs-parallel-distribute-order.cpp - exx_abfs-pca.cpp - exx_abfs-screen-cauchy.cpp - exx_abfs-screen-schwarz.cpp - exx_abfs-util.cpp - exx_abfs.cpp - exx_lcao.cpp - exx_opt_orb-print.cpp - exx_opt_orb.cpp + exx_lip.cpp + ) + + if(ENABLE_LCAO) + list(APPEND objects + abfs.cpp + conv_coulomb_pot.cpp + conv_coulomb_pot_k.cpp + exx_abfs-abfs_index.cpp + exx_abfs-construct_orbs.cpp + exx_abfs-dm.cpp + exx_abfs-inverse_matrix_double.cpp + exx_abfs-io.cpp + exx_abfs-jle.cpp + exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp + exx_abfs-matrix_orbs11.cpp + exx_abfs-matrix_orbs21.cpp + exx_abfs-matrix_orbs22.cpp + # exx_abfs-parallel-communicate-allreduce.cpp + # exx_abfs-parallel-communicate-dm-allreduce.cpp + # exx_abfs-parallel-communicate-dm.cpp + # exx_abfs-parallel-communicate-dm2.cpp + exx_abfs-parallel-communicate-dm3-allreduce.cpp + exx_abfs-parallel-communicate-dm3.cpp + exx_abfs-parallel-communicate-function.cpp + # exx_abfs-parallel-communicate-hexx-allreduce.cpp + exx_abfs-parallel-communicate-hexx-allreduce2.cpp + exx_abfs-parallel-communicate-hexx.cpp + exx_abfs-parallel-distribute-htime.cpp + exx_abfs-parallel-distribute-kmeans.cpp + exx_abfs-parallel-distribute-order.cpp + exx_abfs-pca.cpp + exx_abfs-screen-cauchy.cpp + exx_abfs-screen-schwarz.cpp + exx_abfs-util.cpp + exx_abfs.cpp + exx_lcao.cpp + exx_opt_orb-print.cpp + exx_opt_orb.cpp + ) + endif() + add_library( + ri + OBJECT + ${objects} ) -endif() -add_library( - ri - OBJECT - ${objects} -) -if(ENABLE_COVERAGE) - add_coverage(ri) -endif() + if(ENABLE_COVERAGE) + add_coverage(ri) + endif() +endif() \ No newline at end of file diff --git a/source/src_ri/abfs.cpp b/source/src_ri/abfs.cpp index 797dec5609..ce875ce164 100644 --- a/source/src_ri/abfs.cpp +++ b/source/src_ri/abfs.cpp @@ -1,10 +1,10 @@ #include "abfs.h" -#include "abfs-vector3_order.h" #include "abfs-template.h" #include "exx_abfs-inverse_matrix_double.h" #include "../src_pw/global.h" #include "../module_base/global_function.h" +#include "../module_base/abfs-vector3_order.h" #ifdef _OPENMP #include diff --git a/source/src_ri/exx_abfs-dm.h b/source/src_ri/exx_abfs-dm.h index 126ef05b0c..81a3a084db 100644 --- a/source/src_ri/exx_abfs-dm.h +++ b/source/src_ri/exx_abfs-dm.h @@ -2,7 +2,7 @@ #define EXX_ABFS_DM_H #include "exx_abfs.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include #include @@ -46,4 +46,4 @@ class Exx_Abfs::DM // double get_DM_threshold() const { return DM_threshold; } }; -#endif // EXX_ABFS_DM_H \ No newline at end of file +#endif // EXX_ABFS_DM_H diff --git a/source/src_ri/exx_abfs-parallel-communicate-dm.h b/source/src_ri/exx_abfs-parallel-communicate-dm.h index 82275d2b3c..4f0b6ae7a5 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-dm.h +++ b/source/src_ri/exx_abfs-parallel-communicate-dm.h @@ -4,7 +4,7 @@ #include "exx_abfs-parallel.h" #include "../module_base/matrix.h" #include "../module_base/matrix_wrapper.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include #include #include @@ -97,4 +97,4 @@ class Exx_Abfs::Parallel::Communicate::DM */ }; -#endif \ No newline at end of file +#endif diff --git a/source/src_ri/exx_abfs-parallel-communicate-dm2.h b/source/src_ri/exx_abfs-parallel-communicate-dm2.h index 1e50eeda8c..8a0daf7e47 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-dm2.h +++ b/source/src_ri/exx_abfs-parallel-communicate-dm2.h @@ -3,7 +3,7 @@ #include "exx_abfs-parallel.h" #include "../module_base/matrix.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include #include @@ -36,4 +36,4 @@ class Exx_Abfs::Parallel::Communicate::DM2 }atom_in_exx; }; -#endif \ No newline at end of file +#endif diff --git a/source/src_ri/exx_abfs-parallel-communicate-dm3.h b/source/src_ri/exx_abfs-parallel-communicate-dm3.h index 6058e29257..ec872300c8 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-dm3.h +++ b/source/src_ri/exx_abfs-parallel-communicate-dm3.h @@ -2,7 +2,7 @@ #define EXX_ABFS_PARALLEL_COMMUNICATE_DM3_H #include "exx_abfs-parallel.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include "../module_base/complexmatrix.h" #include "module_orbital/parallel_orbitals.h" #ifdef __MPI @@ -98,4 +98,4 @@ class Exx_Abfs::Parallel::Communicate::DM3 }; #endif -#endif \ No newline at end of file +#endif diff --git a/source/src_ri/exx_abfs-parallel-communicate-hexx.h b/source/src_ri/exx_abfs-parallel-communicate-hexx.h index aca55569d4..30d4ce0a64 100644 --- a/source/src_ri/exx_abfs-parallel-communicate-hexx.h +++ b/source/src_ri/exx_abfs-parallel-communicate-hexx.h @@ -6,7 +6,7 @@ #include "../module_base/matrix.h" #include "../module_base/matrix_wrapper.h" #include "../module_base/complexmatrix.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include #include #include @@ -162,4 +162,4 @@ class Exx_Abfs::Parallel::Communicate::Hexx }; #endif -#endif \ No newline at end of file +#endif diff --git a/source/src_ri/exx_abfs-screen-cauchy.h b/source/src_ri/exx_abfs-screen-cauchy.h index 0d2c3bde62..2cb3ec0bc1 100644 --- a/source/src_ri/exx_abfs-screen-cauchy.h +++ b/source/src_ri/exx_abfs-screen-cauchy.h @@ -2,7 +2,7 @@ #define EXX_ABFS_SCREEN_CAUCHY_H #include "exx_abfs.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include #include @@ -99,4 +99,4 @@ class Exx_Abfs::Screen::Cauchy // static double num_cal; }; -#endif \ No newline at end of file +#endif diff --git a/source/src_ri/exx_lcao.h b/source/src_ri/exx_lcao.h index f4478af1f1..7f251c104f 100644 --- a/source/src_ri/exx_lcao.h +++ b/source/src_ri/exx_lcao.h @@ -2,7 +2,7 @@ #define EXX_LCAO_H #include "abfs.h" -#include "abfs-vector3_order.h" +#include "module_base/abfs-vector3_order.h" #include "exx_abfs-matrix_orbs11.h" #include "exx_abfs-matrix_orbs21.h" #include "exx_abfs-dm.h" diff --git a/tests/integrate/CASES b/tests/integrate/CASES index f189602987..0608e8b972 100644 --- a/tests/integrate/CASES +++ b/tests/integrate/CASES @@ -155,7 +155,7 @@ 270_NO_MD_1O 270_NO_MD_2O #281_NO_KP_HSE -282_NO_RPA +#282_NO_RPA 283_NO_restart 301_NO_GO_15_CF_CS 301_NO_GO_DJ_Si @@ -257,4 +257,4 @@ 905_OF_FFT_fullpwdim_2 906_OF_LibxcPBE 920_OF_MD_LibxcPBE -920_OF_MD_LDA \ No newline at end of file +920_OF_MD_LDA From 04f50476ac9d90a70d160ce03b7fa0f8fe9a8a7c Mon Sep 17 00:00:00 2001 From: root Date: Tue, 1 Nov 2022 08:17:13 +0000 Subject: [PATCH 28/40] ri: fix cuda compile --- source/src_pw/electrons.cu | 10 +++++++--- source/src_pw/hamilt_pw.cu | 8 ++++++-- 2 files changed, 13 insertions(+), 5 deletions(-) diff --git a/source/src_pw/electrons.cu b/source/src_pw/electrons.cu index 8875880275..0b06bad1f0 100644 --- a/source/src_pw/electrons.cu +++ b/source/src_pw/electrons.cu @@ -157,6 +157,7 @@ void Electrons::self_consistent(const int &istep) // first_iter_again: // Peize Lin delete 2019-05-01 // calculate exact-exchange +#ifdef __EXX #ifdef __LCAO if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || @@ -169,7 +170,8 @@ void Electrons::self_consistent(const int &istep) } break; } -#endif +#endif // __LCAO +#endif // __EXX //(2) save change density as previous charge, // prepared fox mixing. @@ -206,10 +208,12 @@ void Electrons::self_consistent(const int &istep) GlobalC::CHR.sum_band(); - // add exx +#ifdef __EXX #ifdef __LCAO + // add exx GlobalC::en.set_exx(); // Peize Lin add 2019-03-09 -#endif +#endif // __LCAO +#endif // __EXX //(6) calculate the delta_harris energy // according to new charge density. diff --git a/source/src_pw/hamilt_pw.cu b/source/src_pw/hamilt_pw.cu index 8c420551e5..b642bc37ec 100644 --- a/source/src_pw/hamilt_pw.cu +++ b/source/src_pw/hamilt_pw.cu @@ -287,6 +287,7 @@ void Hamilt_PW::diagH_subspace( delete []aux; // Peize Lin add 2019-03-09 +#ifdef __EXX #ifdef __LCAO if(GlobalV::BASIS_TYPE=="lcao_in_pw") { @@ -314,7 +315,8 @@ void Hamilt_PW::diagH_subspace( } } } -#endif +#endif // __LCAO +#endif // __EXX if(GlobalV::NPROC_IN_POOL>1) { @@ -327,6 +329,7 @@ void Hamilt_PW::diagH_subspace( // Peize Lin add 2019-03-09 +#ifdef __EXX #ifdef __LCAO if("lcao_in_pw"==GlobalV::BASIS_TYPE) { @@ -340,7 +343,8 @@ void Hamilt_PW::diagH_subspace( break; } } -#endif +#endif // __LCAO +#endif // __EXX //======================= //diagonize the H-matrix From 60b72ec0b7988141976c551568ef186f6cb83470 Mon Sep 17 00:00:00 2001 From: xinyangd Date: Wed, 2 Nov 2022 09:45:36 +0800 Subject: [PATCH 29/40] ri: fix deepks test compile --- source/module_deepks/test/CMakeLists.txt | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/source/module_deepks/test/CMakeLists.txt b/source/module_deepks/test/CMakeLists.txt index 21dedc0139..9eee5082fa 100644 --- a/source/module_deepks/test/CMakeLists.txt +++ b/source/module_deepks/test/CMakeLists.txt @@ -11,12 +11,19 @@ get_target_property(ABACUS_LINK_LIBRARIES ${ABACUS_BIN_NAME} LINK_LIBRARIES) target_link_libraries( test_deepks base cell symmetry md surchem xc_ - neighbor orb io relax gint lcao parallel mrrr pdiag pw ri driver esolver hsolver psi elecstate hamilt planewave + neighbor orb io relax gint lcao parallel mrrr pdiag pw driver esolver hsolver psi elecstate hamilt planewave pthread genelpa - deepks rpa + deepks ${ABACUS_LINK_LIBRARIES} ) +if (ENABLE_LIBRI) + target_link_libraries(test_deepks + ri + libri + rpa) +endif() + install( TARGETS test_deepks DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../tests From ff764865ae572a0d4348bc5736a09e66cdfa1cc4 Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 2 Nov 2022 22:25:34 +0800 Subject: [PATCH 30/40] 1. change RI::Tensor from operator bool to empty() --- source/module_ri/LRI_CV.hpp | 2 +- source/module_ri/LRI_CV_Tools.hpp | 4 ++-- source/module_ri/RI_2D_Comm.hpp | 4 ++-- source/src_lcao/serialization_cereal.h | 2 +- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 3c80a2426a..8c3739293c 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -296,7 +296,7 @@ LRI_CV::DPcal_C_dC( pthread_rwlock_unlock(&this->rwlock_dCw); const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); - if(C_read && flag_finish_dC) + if(!C_read.empty() && flag_finish_dC) { return std::make_pair(C_read, dC_read); } diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 0247f71208..ac090312d7 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -46,14 +46,14 @@ std::array,3> LRI_CV_Tools::transform_Rm(const std::array bool LRI_CV_Tools::exist(const Tensor &V) { - return V; + return !V.empty(); } template bool LRI_CV_Tools::exist(const std::array &dV) { for(size_t i=0; i<3; ++i) - if(dV[i]) + if(!dV[i].empty()) return true; return false; } diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index a30008e7fa..f031f82b36 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -43,7 +43,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const Tdata_m frac = SPIN_multiple * Global_Func::convert( std::exp( - ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); - if(!mR_2D) + if(mR_2D.empty()) mR_2D = Global_Func::convert(mk_2D * frac); else mR_2D = mR_2D + Global_Func::convert(mk_2D * frac); @@ -70,7 +70,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; - if(!mR_a2D) + if(mR_a2D.empty()) mR_a2D = Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); } diff --git a/source/src_lcao/serialization_cereal.h b/source/src_lcao/serialization_cereal.h index 36642aed93..27c1479f91 100644 --- a/source/src_lcao/serialization_cereal.h +++ b/source/src_lcao/serialization_cereal.h @@ -60,7 +60,7 @@ namespace Read_Txt_Input -#include "mpi.h" +#include #include namespace ModuleBase From c171befd8f9e2e53a18388c4f062d785d95f0b86 Mon Sep 17 00:00:00 2001 From: linpz Date: Wed, 2 Nov 2022 22:43:58 +0800 Subject: [PATCH 31/40] 1. add Exx_LRI::cal_exx_force() --- source/module_ri/Exx_LRI.h | 6 ++- source/module_ri/Exx_LRI.hpp | 66 +++++++++++++++++++++++--------- source/src_lcao/FORCE_STRESS.cpp | 30 +++++++++++++++ 3 files changed, 82 insertions(+), 20 deletions(-) diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 9ed869dca3..f9f7501fce 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -6,9 +6,10 @@ #ifndef EXX_LRI_H #define EXX_LRI_H +#include "LRI_CV.h" #include "module_xc/exx_info.h" #include "module_orbital/ORB_atomic_lm.h" -#include "LRI_CV.h" +#include "module_base/matrix.h" #include #include @@ -36,9 +37,12 @@ class Exx_LRI void init(const MPI_Comm &mpi_comm_in); void cal_exx_ions(); void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); + void cal_exx_force(); std::vector< std::map>>> Hexxs; Tdata Eexx; + ModuleBase::matrix Fexx; + void write_Hexxs(const std::string &file_name) const; void read_Hexxs(const std::string &file_name); diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 132eda5625..87626e1d27 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -57,7 +57,7 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) // #endif const std::vector>> - abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); // Peize Lin test + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); if(this->info.files_abfs.empty()) this->abfs = abfs_same_atom; else @@ -83,11 +83,6 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); -// this->m_abfs_abfs.init( 2, this->kmesh_times, (1+this->info.ccp_rmesh_times)/2.0 ); -// this->m_abfs_abfs.init_radial( abfs_ccp, abfs ); -// -// this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); -// this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); ModuleBase::timer::tick("Exx_LRI", "init"); } @@ -123,23 +118,28 @@ void Exx_LRI::cal_exx_ions() const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - const bool flag_cal_dCV = false; // tmp - std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); - if(flag_cal_dCV) + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } std::pair>>, std::array>>,3>> Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, - {{"cal_dC",flag_cal_dCV}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, + {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); std::map>> &Cs = std::get<0>(Cs_dCs); this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); - if(flag_cal_dCV) + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { std::array>>,3> &dCs = std::get<1>(Cs_dCs); - + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } @@ -160,14 +160,22 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle this->Eexx = 0; for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); - this->exx_lri.cal_Hs(); + if(!(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS)) + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); - this->Eexx += this->exx_lri.post_2D.energy; + this->Eexx += this->exx_lri.energy; post_process_Hexx(this->Hexxs[is]); } this->Eexx = post_process_Eexx(this->Eexx); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); } template @@ -184,6 +192,7 @@ void Exx_LRI::post_process_Hexx( std::map template Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const { + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? const Tdata frac = - SPIN_multiple; return frac * Eexx_in; @@ -206,6 +215,27 @@ post_process_old } */ +template +void Exx_LRI::cal_exx_force() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + + this->Fexx.create(GlobalC::ucell.nat, Ndim); + for(int is=0; isexx_lri.cal_Fs({"","",std::to_string(is),"",""}); + for(std::size_t ix=0; ixexx_lri.force[ix]) + this->Fexx(force_item.first, ix) += std::real(force_item.second); + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const double frac = -2 * SPIN_multiple; // why? + this->Fexx *= frac; + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); +} + template void Exx_LRI::write_Hexxs(const std::string &file_name) const { @@ -228,6 +258,4 @@ void Exx_LRI::read_Hexxs(const std::string &file_name) ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); } - - -#endif \ No newline at end of file +#endif diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp index da05e6999d..f2e0517e4e 100644 --- a/source/src_lcao/FORCE_STRESS.cpp +++ b/source/src_lcao/FORCE_STRESS.cpp @@ -233,6 +233,26 @@ void Force_Stress_LCAO::getForceStress( } } } + //Force contribution from exx + ModuleBase::matrix fexx; + switch (GlobalC::exx_info.info_global.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::SCAN0: + case Exx_Info::Hybrid_Type::HSE: + if(GlobalV::GAMMA_ONLY_LOCAL) + { + GlobalC::exx_lri_double.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.Fexx; + } + else + { + GlobalC::exx_lri_complex.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.Fexx; + } + break; + } //-------------------------------- //begin calculate and output force //-------------------------------- @@ -261,6 +281,16 @@ void Force_Stress_LCAO::getForceStress( { fcs(iat, i) += force_dftu(iat, i); } + // Force contribution from exx + switch (GlobalC::exx_info.info_global.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::SCAN0: + case Exx_Info::Hybrid_Type::HSE: + fcs(iat,i) += fexx(iat,i); + break; + } //VDW force of vdwd2 or vdwd3 if(GlobalC::vdwd2_para.flag_vdwd2||GlobalC::vdwd3_para.flag_vdwd3) { From 891df37de2166b8cc981b59bba67ee194e888c4c Mon Sep 17 00:00:00 2001 From: linpz Date: Sat, 5 Nov 2022 19:31:44 +0800 Subject: [PATCH 32/40] 1. add namespace RI --- source/module_ri/Exx_LRI-test.hpp | 260 ++++++++++++++++++++++++++ source/module_ri/Exx_LRI-test2.hpp | 276 ++++++++++++++++++++++++++++ source/module_ri/Exx_LRI.h | 8 +- source/module_ri/Exx_LRI.hpp | 38 ++-- source/module_ri/Inverse_Matrix.h | 10 +- source/module_ri/Inverse_Matrix.hpp | 24 +-- source/module_ri/LRI_CV.h | 24 +-- source/module_ri/LRI_CV.hpp | 78 ++++---- source/module_ri/LRI_CV_Tools.h | 12 +- source/module_ri/LRI_CV_Tools.hpp | 44 ++--- source/module_ri/Matrix_Orbs11.h | 4 +- source/module_ri/Matrix_Orbs11.hpp | 16 +- source/module_ri/Matrix_Orbs21.h | 4 +- source/module_ri/Matrix_Orbs21.hpp | 32 ++-- source/module_ri/RI_2D_Comm.h | 6 +- source/module_ri/RI_2D_Comm.hpp | 34 ++-- source/module_ri/RI_Util.h | 6 +- source/module_ri/RI_Util.hpp | 8 +- source/src_lcao/LCAO_hamilt.h | 2 +- source/src_lcao/LCAO_hamilt.hpp | 8 +- 20 files changed, 715 insertions(+), 179 deletions(-) create mode 100644 source/module_ri/Exx_LRI-test.hpp create mode 100644 source/module_ri/Exx_LRI-test2.hpp diff --git a/source/module_ri/Exx_LRI-test.hpp b/source/module_ri/Exx_LRI-test.hpp new file mode 100644 index 0000000000..5d9893238e --- /dev/null +++ b/source/module_ri/Exx_LRI-test.hpp @@ -0,0 +1,260 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_ri/exx_abfs-construct_orbs.h" +#include "src_ri/exx_abfs-util.h" +#include "src_ri/exx_abfs-io.h" +#include "src_ri/conv_coulomb_pot_k.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" +#include "src_lcao/serialization_cereal.h" +#include "src_lcao/local_orbital_charge.h" +#include "module_orbital/parallel_orbitals.h" + +#include +#include + +#include +#include + +//test +#include "/share/home/linpz/ABACUS/LibRI/unittests/global/Tensor-test.h" +#include "/share/home/linpz/ABACUS/abacus-develop_force/source/src_external/src_test/test_function.h" +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + +// if(GlobalC::exx_info.info_global.separate_loop) +// { +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; +// Hexx_para.mixing_beta = 0; +// } +// else +// { +// if("plain"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain; +// else if("pulay"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay; +// else +// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay"); +// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta; +// } + + + this->mpi_comm = mpi_comm_in; + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times ); + +// #ifdef __MPI +// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm ); +// #endif + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); // Peize Lin test + if(this->info.files_abfs.empty()) + this->abfs = abfs_same_atom; + else + this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + + switch(this->info.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; + case Exx_Info::Hybrid_Type::HSE: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; + default: + throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + } + + for( size_t T=0; T!=this->abfs.size(); ++T ) + Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); + + this->cv.set_orbitals( + this->lcaos, this->abfs, this->abfs_ccp, + this->info.kmesh_times, this->info.ccp_rmesh_times ); + + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + +// this->m_abfs_abfs.init( 2, this->kmesh_times, (1+this->info.ccp_rmesh_times)/2.0 ); +// this->m_abfs_abfs.init_radial( abfs_ccp, abfs ); +// +// this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); +// this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::cal_exx_ions() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); + +// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); + +// this->m_abfsabfs.init_radial_table(Rradial); +// this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(GlobalC::ucell.nat); + for(int iat=0; iat atomsR; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), + RI_Util::Vector3_to_array3(GlobalC::ucell.a2), + RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; + const std::array period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; + std::pair, std::vector>>>> + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + const std::vector list_A1 = std::move(list_As.first); + const std::vector list_A2 = std::move(list_As.second[0]); + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + if(this->test_Fexx) + { + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",this->test_Fexx}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + + if(this->test_Fexx) + { + std::array>>,3> &dCs = std::get<1>(Cs_dCs); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); +} + +template +void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) +{ + const bool flag_cal_dCV = true; // tmp + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); + + std::vector>>> Ds = + GlobalV::GAMMA_ONLY_LOCAL + ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) + : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); + + this->Hexxs.resize(GlobalV::NSPIN); + this->Eexx = 0; + for(int is=0; istest_Fexx) + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } + this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + this->Eexx += this->exx_lri.energy; + post_process_Hexx(this->Hexxs[is]); + } + this->Eexx = post_process_Eexx(this->Eexx); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + for(int is=0; istest_Fexx) + { +std::cout<<__FILE__<<__LINE__<exx_lri.cal_Fs({"","",std::to_string(is),"",""}); + GlobalV::ofs_running<<"Fexx\t"<exx_lri.force< +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) + { t = t*frac; }; + Map_Operator::for_each( Hexxs_io, multiply_frac ); +} + +template +Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); + const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const Tdata frac = - SPIN_multiple; + return frac * Eexx_in; +} + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? + DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? + energy /= 2; // /2 for Ry +} +*/ + +template +void Exx_LRI::write_Hexxs(const std::string &file_name) const +{ + ModuleBase::TITLE("Exx_LRI","write_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); + std::ofstream ofs(file_name, std::ofstream::binary); + cereal::BinaryOutputArchive oar(ofs); + oar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); +} + +template +void Exx_LRI::read_Hexxs(const std::string &file_name) +{ + ModuleBase::TITLE("Exx_LRI","read_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); + std::ifstream ifs(file_name, std::ofstream::binary); + cereal::BinaryInputArchive iar(ifs); + iar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); +} + + + +#endif diff --git a/source/module_ri/Exx_LRI-test2.hpp b/source/module_ri/Exx_LRI-test2.hpp new file mode 100644 index 0000000000..bbd00e969a --- /dev/null +++ b/source/module_ri/Exx_LRI-test2.hpp @@ -0,0 +1,276 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_ri/exx_abfs-construct_orbs.h" +#include "src_ri/exx_abfs-util.h" +#include "src_ri/exx_abfs-io.h" +#include "src_ri/conv_coulomb_pot_k.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" +#include "src_lcao/serialization_cereal.h" +#include "src_lcao/local_orbital_charge.h" +#include "module_orbital/parallel_orbitals.h" + +#include +#include + +#include +#include + +//test +#include "/share/home/linpz/ABACUS/LibRI/unittests/global/Tensor-test.h" +#include "/share/home/linpz/ABACUS/abacus-develop_force/source/src_external/src_test/test_function.h" +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + +// if(GlobalC::exx_info.info_global.separate_loop) +// { +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; +// Hexx_para.mixing_beta = 0; +// } +// else +// { +// if("plain"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain; +// else if("pulay"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay; +// else +// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay"); +// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta; +// } + + + this->mpi_comm = mpi_comm_in; + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times ); + +// #ifdef __MPI +// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm ); +// #endif + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); + if(this->info.files_abfs.empty()) + this->abfs = abfs_same_atom; + else + this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + + switch(this->info.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; + case Exx_Info::Hybrid_Type::HSE: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; + default: + throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + } + + for( size_t T=0; T!=this->abfs.size(); ++T ) + Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); + + this->cv.set_orbitals( + this->lcaos, this->abfs, this->abfs_ccp, + this->info.kmesh_times, this->info.ccp_rmesh_times ); + + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::cal_exx_ions() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); + +// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); + +// this->m_abfsabfs.init_radial_table(Rradial); +// this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(GlobalC::ucell.nat); + for(int iat=0; iat atomsR; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), + RI_Util::Vector3_to_array3(GlobalC::ucell.a2), + RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; + const std::array period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; + std::pair, std::vector>>>> + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + const std::vector list_A1 = std::move(list_As.first); + const std::vector list_A2 = std::move(list_As.second[0]); + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, + {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + +std::ofstream ofs_Vs("exx_Vs_"+std::to_string(GlobalV::MY_RANK)); +ofs_Vs<>>,3> &dCs = std::get<1>(Cs_dCs); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); +} + +template +void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); + + std::vector>>> Ds = + GlobalV::GAMMA_ONLY_LOCAL + ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) + : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); + +static int istep=-1; ++istep; + this->Hexxs.resize(GlobalV::NSPIN); + this->Eexx = 0; + for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } + this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + this->Eexx += this->exx_lri.energy; + post_process_Hexx(this->Hexxs[is]); +std::ofstream ofs_Hs("exx_Hs_a2D_"+std::to_string(istep)+"_"+std::to_string(is)+"_"+std::to_string(GlobalV::MY_RANK)); +ofs_Hs<Hexxs[is]; + } + this->Eexx = post_process_Eexx(this->Eexx); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); +} + +template +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) + { t = t*frac; }; + Map_Operator::for_each( Hexxs_io, multiply_frac ); +} + +template +Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); + const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const Tdata frac = - SPIN_multiple; + return frac * Eexx_in; +} + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? + DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? + energy /= 2; // /2 for Ry +} +*/ + +template +void Exx_LRI::cal_exx_force() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + + this->Fexx.create(GlobalC::ucell.nat, Ndim); + for(int is=0; isexx_lri.cal_Fs({"","",std::to_string(is),"",""}); + for(std::size_t ix=0; ixexx_lri.force[ix]) + this->Fexx(force_item.first, ix) += std::real(force_item.second); + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const double frac = -2 * SPIN_multiple; // why? + this->Fexx *= frac; + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); +} + +template +void Exx_LRI::write_Hexxs(const std::string &file_name) const +{ + ModuleBase::TITLE("Exx_LRI","write_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); + std::ofstream ofs(file_name, std::ofstream::binary); + cereal::BinaryOutputArchive oar(ofs); + oar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); +} + +template +void Exx_LRI::read_Hexxs(const std::string &file_name) +{ + ModuleBase::TITLE("Exx_LRI","read_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); + std::ifstream ifs(file_name, std::ofstream::binary); + cereal::BinaryInputArchive iar(ifs); + iar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); +} + +#endif diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index f9f7501fce..ee794d807d 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -30,7 +30,7 @@ class Exx_LRI using TC = std::array; using TAC = std::pair; using TatomR = std::array; // tmp - + public: Exx_LRI( const Exx_Info::Exx_Info_RI &info_in ) :info(info_in){} @@ -39,7 +39,7 @@ class Exx_LRI void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); void cal_exx_force(); - std::vector< std::map>>> Hexxs; + std::vector< std::map>>> Hexxs; Tdata Eexx; ModuleBase::matrix Fexx; @@ -55,9 +55,9 @@ class Exx_LRI std::vector>> abfs_ccp; LRI_CV cv; - Exx exx_lri; + RI::Exx exx_lri; - void post_process_Hexx( std::map>> &Hexxs_io ) const; + void post_process_Hexx( std::map>> &Hexxs_io ) const; Tdata post_process_Eexx( const Tdata &Eexx_in ) const; }; diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 87626e1d27..cbf3510e8e 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -72,7 +72,7 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; default: throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; - } + } for( size_t T=0; T!=this->abfs.size(); ++T ) Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); @@ -114,32 +114,32 @@ void Exx_LRI::cal_exx_ions() // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; std::pair, std::vector>>>> - list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + list_As = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) { - std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); - this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); } - std::pair>>, std::array>>,3>> + std::pair>>, std::array>>,3>> Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); - std::map>> &Cs = std::get<0>(Cs_dCs); + std::map>> &Cs = std::get<0>(Cs_dCs); this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) { - std::array>>,3> &dCs = std::get<1>(Cs_dCs); + std::array>>,3> &dCs = std::get<1>(Cs_dCs); this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); } - + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } @@ -151,7 +151,7 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); - std::vector>>> Ds = + std::vector>>> Ds = GlobalV::GAMMA_ONLY_LOCAL ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); @@ -170,23 +170,23 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); this->exx_lri.cal_Hs({"","",std::to_string(is)}); } - this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); this->Eexx += this->exx_lri.energy; post_process_Hexx(this->Hexxs[is]); } this->Eexx = post_process_Eexx(this->Eexx); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); } template -void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const { ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? - const std::function&)> - multiply_frac = [&frac](Tensor &t) + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) { t = t*frac; }; - Map_Operator::for_each( Hexxs_io, multiply_frac ); + RI::Map_Operator::for_each( Hexxs_io, multiply_frac ); } template @@ -195,7 +195,7 @@ Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? const Tdata frac = - SPIN_multiple; - return frac * Eexx_in; + return frac * Eexx_in; } /* @@ -211,7 +211,7 @@ post_process_old // E const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? - energy /= 2; // /2 for Ry + energy /= 2; // /2 for Ry } */ @@ -233,7 +233,7 @@ void Exx_LRI::cal_exx_force() const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? const double frac = -2 * SPIN_multiple; // why? this->Fexx *= frac; - ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); } template diff --git a/source/module_ri/Inverse_Matrix.h b/source/module_ri/Inverse_Matrix.h index 7c0db917ce..48c65db627 100644 --- a/source/module_ri/Inverse_Matrix.h +++ b/source/module_ri/Inverse_Matrix.h @@ -15,15 +15,15 @@ class Inverse_Matrix enum class Method{potrf}; //, syev}; void cal_inverse(const Method &method); - void input(const Tensor &m); - void input(const std::vector>> &ms); - Tensor output() const; - std::vector>> output(const std::vector &n0, const std::vector &n1) const; + void input(const RI::Tensor &m); + void input(const std::vector>> &ms); + RI::Tensor output() const; + std::vector>> output(const std::vector &n0, const std::vector &n1) const; private: void using_potrf(); void copy_down_triangle(); - Tensor A; + RI::Tensor A; }; #include "Inverse_Matrix.hpp" \ No newline at end of file diff --git a/source/module_ri/Inverse_Matrix.hpp b/source/module_ri/Inverse_Matrix.hpp index e79713d86b..2778a4a916 100644 --- a/source/module_ri/Inverse_Matrix.hpp +++ b/source/module_ri/Inverse_Matrix.hpp @@ -13,7 +13,7 @@ template void Inverse_Matrix::cal_inverse( const Method &method ) -{ +{ switch(method) { case Method::potrf: using_potrf(); break; @@ -32,7 +32,7 @@ void Inverse_Matrix::using_potrf() LapackConnector::potri('U', A.shape[0], A.ptr(), A.shape[0], info); if(info) throw std::range_error("info="+std::to_string(info)+"\n"+std::string(__FILE__)+" line "+std::to_string(__LINE__)); - + copy_down_triangle(); } @@ -41,12 +41,12 @@ void Inverse_Matrix::using_syev( const double &threshold_condition_number ) { std::vector eigen_value(A.nr); LapackConnector::dsyev('V','U',A,eigen_value.data(),info); - + double eigen_value_max = 0; for( const double &ie : eigen_value ) eigen_value_max = std::max( ie, eigen_value_max ); const double threshold = eigen_value_max * threshold_condition_number; - + ModuleBase::matrix eA( A.nr, A.nc ); int ie=0; for( int i=0; i!=A.nr; ++i ) @@ -60,7 +60,7 @@ void Inverse_Matrix::using_syev( const double &threshold_condition_number ) */ template -void Inverse_Matrix::input( const Tensor &m ) +void Inverse_Matrix::input( const RI::Tensor &m ) { assert(m.shape.size()==2); assert(m.shape[0]==m.shape[1]); @@ -69,7 +69,7 @@ void Inverse_Matrix::input( const Tensor &m ) template -void Inverse_Matrix::input(const std::vector>> &ms) +void Inverse_Matrix::input(const std::vector>> &ms) { const size_t N0 = ms.size(); assert(N0>0); @@ -95,7 +95,7 @@ void Inverse_Matrix::input(const std::vector>> const size_t n_all = std::accumulate(n0.begin(), n0.end(), 0); assert(n_all == std::accumulate(n1.begin(), n1.end(), 0)); - this->A = Tensor({n_all, n_all}); + this->A = RI::Tensor({n_all, n_all}); std::vector n0_partial(N0+1); std::partial_sum(n0.begin(), n0.end(), n0_partial.begin()+1); @@ -105,7 +105,7 @@ void Inverse_Matrix::input(const std::vector>> for(size_t Im0=0; Im0 &m_tmp = ms.at(Im0).at(Im1); + const RI::Tensor &m_tmp = ms.at(Im0).at(Im1); for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]) = m_tmp(im0,im1); @@ -114,14 +114,14 @@ void Inverse_Matrix::input(const std::vector>> template -Tensor Inverse_Matrix::output() const +RI::Tensor Inverse_Matrix::output() const { return this->A.copy(); } template -std::vector>> +std::vector>> Inverse_Matrix::output(const std::vector &n0, const std::vector &n1) const { assert( std::accumulate(n0.begin(), n0.end(), 0) == this->A.shape[0] ); @@ -135,11 +135,11 @@ Inverse_Matrix::output(const std::vector &n0, const std::vector n1_partial(N1+1); std::partial_sum(n1.begin(), n1.end(), n1_partial.begin()+1); - std::vector>> ms(N0, std::vector>(N1)); + std::vector>> ms(N0, std::vector>(N1)); for(size_t Im0=0; Im0 &m_tmp = ms[Im0][Im1] = Tensor({n0[Im0], n1[Im1]}); + RI::Tensor &m_tmp = ms[Im0][Im1] = RI::Tensor({n0[Im0], n1[Im1]}); for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]); diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index cc4a2a5606..0c1e76ef65 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -27,7 +27,7 @@ class LRI_CV using TA = int; using TC = std::array; using TAC = std::pair; - using Tdata_real = Global_Func::To_Real_t; + using Tdata_real = RI::Global_Func::To_Real_t; public: LRI_CV(); @@ -40,18 +40,18 @@ class LRI_CV const double &kmesh_times, const double &ccp_rmesh_times_in); - inline std::map>> + inline std::map>> cal_Vs( const std::vector &list_A0, const std::vector &list_A1, const std::map &flags); // "writable_Vws" - inline std::array>>,3> + inline std::array>>,3> cal_dVs( const std::vector &list_A0, const std::vector &list_A1, const std::map &flags); // "writable_dVws" - std::pair>>, - std::array>>,3>> + std::pair>>, + std::array>>,3>> cal_Cs_dCs( const std::vector &list_A0, const std::vector &list_A1, @@ -65,10 +65,10 @@ class LRI_CV ModuleBase::Element_Basis_Index::IndexLNM index_abfs; double ccp_rmesh_times; - std::map,Tensor>>> Vws; - std::map,Tensor>>> Cws; - std::map,std::array,3>>>> dVws; - std::map,std::array,3>>>> dCws; + std::map,RI::Tensor>>> Vws; + std::map,RI::Tensor>>> Cws; + std::map,std::array,3>>>> dVws; + std::map,std::array,3>>>> dCws; pthread_rwlock_t rwlock_Vw; pthread_rwlock_t rwlock_Cw; pthread_rwlock_t rwlock_dVw; @@ -92,19 +92,19 @@ class LRI_CV const double &rmesh_times, const T_func_DPcal_data &func_DPcal_data); - inline Tensor + inline RI::Tensor DPcal_V( const int it0, const int it1, const Abfs::Vector3_Order &R, const std::map &flags); // "writable_Vws" - inline std::array,3> + inline std::array,3> DPcal_dV( const int it0, const int it1, const Abfs::Vector3_Order &R, const std::map &flags); // "writable_dVws" - std::pair, std::array,3>> + std::pair, std::array,3>> DPcal_C_dC( const int it0, const int it1, diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index 8c3739293c..6bf4b7fe3f 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -56,14 +56,14 @@ void LRI_CV::set_orbitals( const ModuleBase::Element_Basis_Index::Range range_abfs = Exx_Abfs::Abfs_Index::construct_range( abfs ); - this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); + this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); this->m_abfs_abfs.init( 2, kmesh_times, (1+this->ccp_rmesh_times)/2.0 ); this->m_abfs_abfs.init_radial( this->abfs_ccp, this->abfs ); this->m_abfs_abfs.init_radial_table(); - + this->m_abfslcaos_lcaos.init( 1, kmesh_times, 1 ); - this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); + this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); this->m_abfslcaos_lcaos.init_radial_table(); ModuleBase::timer::tick("LRI_CV", "set_orbitals"); @@ -84,7 +84,7 @@ auto LRI_CV::cal_datas( ModuleBase::timer::tick("LRI_CV", "cal_datas"); std::map> Datas; - #pragma omp parallel + #pragma omp parallel for(size_t i0=0; i0::cal_Vs( const std::vector &list_A0, const std::vector &list_A1, const std::map &flags) // + "writable_Vws" --> std::map>> +-> std::map>> { ModuleBase::TITLE("LRI_CV","cal_Vs"); - const T_func_DPcal_data> + const T_func_DPcal_data> func_DPcal_V = std::bind( &LRI_CV::DPcal_V, this, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); @@ -139,10 +139,10 @@ auto LRI_CV::cal_dVs( const std::vector &list_A0, const std::vector &list_A1, const std::map &flags) // + "writable_dVws" --> std::array>>,3> +-> std::array>>,3> { ModuleBase::TITLE("LRI_CV","cal_dVs"); - const T_func_DPcal_data,3>> + const T_func_DPcal_data,3>> func_DPcal_dV = std::bind( &LRI_CV::DPcal_dV, this, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); @@ -155,18 +155,18 @@ auto LRI_CV::cal_Cs_dCs( const std::vector &list_A0, const std::vector &list_A1, const std::map &flags) // "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" --> std::pair>>, std::array>>,3>> +-> std::pair>>, std::array>>,3>> { ModuleBase::TITLE("LRI_CV","cal_Cs_dCs"); - const T_func_DPcal_data, std::array,3>>> + const T_func_DPcal_data, std::array,3>>> func_DPcal_C_dC = std::bind( &LRI_CV::DPcal_C_dC, this, std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); - std::map, std::array,3>>>> + std::map, std::array,3>>>> Cs_dCs_tmp = this->cal_datas(list_A0, list_A1, flags, std::min(1.0,this->ccp_rmesh_times), func_DPcal_C_dC); - - std::map>> Cs; - std::array>>,3> dCs; + + std::map>> Cs; + std::array>>,3> dCs; for(auto &Cs_dCs_A : Cs_dCs_tmp) for(auto &Cs_dCs_B : Cs_dCs_A.second) { @@ -191,7 +191,7 @@ To11 LRI_CV::DPcal_o11( { const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_read = Global_Func::find(o11ws, it0, it1, R); + const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R); pthread_rwlock_unlock(&rwlock_o11); if(LRI_CV_Tools::exist(o11_read)) @@ -201,14 +201,14 @@ To11 LRI_CV::DPcal_o11( else { pthread_rwlock_rdlock(&rwlock_o11); - const To11 o11_transform_read = Global_Func::find(o11ws, it1, it0, Rm); + const To11 o11_transform_read = RI::Global_Func::find(o11ws, it1, it0, Rm); pthread_rwlock_unlock(&rwlock_o11); if(LRI_CV_Tools::exist(o11_transform_read)) { const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read); if(flag_writable_o11ws) // such write may be deleted for memory saving with transform_Rm() every time - { + { pthread_rwlock_wrlock(&rwlock_o11); o11ws[it0][it1][R] = o11; pthread_rwlock_unlock(&rwlock_o11); @@ -233,7 +233,7 @@ To11 LRI_CV::DPcal_o11( } template -Tensor +RI::Tensor LRI_CV::DPcal_V( const int it0, const int it1, @@ -248,7 +248,7 @@ LRI_CV::DPcal_V( } template -std::array, 3> +std::array, 3> LRI_CV::DPcal_dV( const int it0, const int it1, @@ -259,7 +259,7 @@ LRI_CV::DPcal_dV( { assert(it0==it1); const size_t size = this->index_abfs[it0].count_size; - const std::array, 3> dV = { Tensor({size,size}), Tensor({size,size}), Tensor({size,size}) }; + const std::array, 3> dV = { RI::Tensor({size,size}), RI::Tensor({size,size}), RI::Tensor({size,size}) }; if(flags.at("writable_dVws")) { pthread_rwlock_wrlock(&this->rwlock_dVw); @@ -278,7 +278,7 @@ LRI_CV::DPcal_dV( template -std::pair, std::array,3>> +std::pair, std::array,3>> LRI_CV::DPcal_C_dC( const int it0, const int it1, @@ -289,10 +289,10 @@ LRI_CV::DPcal_C_dC( const Abfs::Vector3_Order Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Cw); - const Tensor C_read = Global_Func::find(this->Cws, it0, it1, R); + const RI::Tensor C_read = RI::Global_Func::find(this->Cws, it0, it1, R); pthread_rwlock_unlock(&this->rwlock_Cw); pthread_rwlock_rdlock(&this->rwlock_dCw); - const std::array,3> dC_read = Global_Func::find(this->dCws, it0, it1, R); + const std::array,3> dC_read = RI::Global_Func::find(this->dCws, it0, it1, R); pthread_rwlock_unlock(&this->rwlock_dCw); const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); @@ -304,15 +304,15 @@ LRI_CV::DPcal_C_dC( { if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) { - const Tensor + const RI::Tensor A = this->m_abfslcaos_lcaos.cal_overlap_matrix( it0, it1, {0,0,0}, {0,0,0}, this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1A2B); - const Tensor V = this->DPcal_V( it0, it0, {0,0,0}, {{"writable_Vws",true}}); - const Tensor L = LRI_CV_Tools::cal_I(V); + const RI::Tensor V = this->DPcal_V( it0, it0, {0,0,0}, {{"writable_Vws",true}}); + const RI::Tensor L = LRI_CV_Tools::cal_I(V); - const Tensor C = Global_Func::convert(0.5) * LRI_CV_Tools::mul1(L,A); // Attention 0.5! + const RI::Tensor C = RI::Global_Func::convert(0.5) * LRI_CV_Tools::mul1(L,A); // Attention 0.5! if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); @@ -327,8 +327,8 @@ LRI_CV::DPcal_C_dC( else { const std::vector sizes = {this->index_abfs[it0].count_size, this->index_lcaos[it0].count_size, this->index_lcaos[it0].count_size}; - const std::array,3> - dC({Tensor({sizes}), Tensor({sizes}), Tensor({sizes})}); + const std::array,3> + dC({RI::Tensor({sizes}), RI::Tensor({sizes}), RI::Tensor({sizes})}); if(flags.at("writable_dCws")) { pthread_rwlock_wrlock(&this->rwlock_dCw); @@ -340,7 +340,7 @@ LRI_CV::DPcal_C_dC( } // end if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) else { - const std::vector> + const std::vector> A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( it0, it1, {0,0,0}, R, this->index_abfs, this->index_lcaos, this->index_lcaos, @@ -350,16 +350,16 @@ LRI_CV::DPcal_C_dC( this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1BA2)}; - const std::vector>> + const std::vector>> V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}), DPcal_V(it0, it1, R, flags)}, {DPcal_V(it1, it0, Rm, flags), DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}}; - const std::vector>> + const std::vector>> L = LRI_CV_Tools::cal_I(V); - const std::vector> C = LRI_CV_Tools::mul2(L,A); + const std::vector> C = LRI_CV_Tools::mul2(L,A); if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); @@ -374,7 +374,7 @@ LRI_CV::DPcal_C_dC( } else { - const std::vector,3>> + const std::vector,3>> dA = {this->m_abfslcaos_lcaos.cal_grad_overlap_matrix( it0, it1, {0,0,0}, R, this->index_abfs, this->index_lcaos, this->index_lcaos, @@ -385,18 +385,18 @@ LRI_CV::DPcal_C_dC( this->index_abfs, this->index_lcaos, this->index_lcaos, Matrix_Orbs21::Matrix_Order::A1BA2))}; - const std::array,3> dV_01 = DPcal_dV(it0, it1, R, flags); - const std::array,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); + const std::array,3> dV_01 = DPcal_dV(it0, it1, R, flags); + const std::array,3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); - std::array>,3> // dC = L*(dA-dV*C) + std::array>,3> // dC = L*(dA-dV*C) dC_tmp = LRI_CV_Tools::mul2( L, LRI_CV_Tools::change_order( LRI_CV_Tools::minus( dA, - std::vector,3>>{ + std::vector,3>>{ LRI_CV_Tools::mul1(dV_01, C[1]), LRI_CV_Tools::mul1(dV_10, C[0])}))); - const std::vector,3>> + const std::vector,3>> dC = LRI_CV_Tools::change_order(std::move(dC_tmp)); if(flags.at("writable_dCws")) { diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h index dff0c86e40..c41c6887bd 100644 --- a/source/module_ri/LRI_CV_Tools.h +++ b/source/module_ri/LRI_CV_Tools.h @@ -14,18 +14,18 @@ namespace LRI_CV_Tools { - template extern Tensor cal_I( const Tensor &m ); - template extern std::vector>> cal_I( const std::vector>> &ms ); + template extern RI::Tensor cal_I( const RI::Tensor &m ); + template extern std::vector>> cal_I( const std::vector>> &ms ); + + template inline RI::Tensor transform_Rm(const RI::Tensor &V ); + template inline std::array,3> transform_Rm(const std::array,3> &dV); - template inline Tensor transform_Rm(const Tensor &V ); - template inline std::array,3> transform_Rm(const std::array,3> &dV); - template inline bool exist(const T &V); template extern Treturn mul1(const T1 &t1, const T2 &t2); template - extern Treturn mul2(const T1 &mat, const T2 &vec); + extern Treturn mul2(const T1 &mat, const T2 &vec); //template //std::array operator-(const std::array &v1, const std::array &v2); diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index ac090312d7..14853c733e 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -10,8 +10,8 @@ #include "Inverse_Matrix.h" template -Tensor -LRI_CV_Tools::cal_I( const Tensor &m ) +RI::Tensor +LRI_CV_Tools::cal_I( const RI::Tensor &m ) { Inverse_Matrix I; I.input(m); @@ -20,8 +20,8 @@ LRI_CV_Tools::cal_I( const Tensor &m ) } template -std::vector>> -LRI_CV_Tools::cal_I( const std::vector>> &ms ) +std::vector>> +LRI_CV_Tools::cal_I( const std::vector>> &ms ) { Inverse_Matrix I; I.input(ms); @@ -32,19 +32,19 @@ LRI_CV_Tools::cal_I( const std::vector>> &ms ) template -Tensor LRI_CV_Tools::transform_Rm(const Tensor &V) +RI::Tensor LRI_CV_Tools::transform_Rm(const RI::Tensor &V) { return V.transpose(); } template -std::array,3> LRI_CV_Tools::transform_Rm(const std::array,3> &dV) +std::array,3> LRI_CV_Tools::transform_Rm(const std::array,3> &dV) { - return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; + return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; } template -bool LRI_CV_Tools::exist(const Tensor &V) +bool LRI_CV_Tools::exist(const RI::Tensor &V) { return !V.empty(); } @@ -60,9 +60,9 @@ bool LRI_CV_Tools::exist(const std::array &dV) template -Tensor LRI_CV_Tools::mul1( - const Tensor &t1, - const Tensor &t2) +RI::Tensor LRI_CV_Tools::mul1( + const RI::Tensor &t1, + const RI::Tensor &t2) { const size_t sa0=t1.shape[0], sa1=t2.shape[0], sl0=t2.shape[1], sl1=t2.shape[2]; return (t1 * t2.reshape({sa1,sl0*sl1})).reshape({sa0,sl0,sl1}); @@ -70,7 +70,7 @@ Tensor LRI_CV_Tools::mul1( template std::array LRI_CV_Tools::mul1( const std::array &t1, - const T &t2) + const T &t2) { return std::array{ mul1(t1[0],t2), mul1(t1[1],t2), mul1(t1[2],t2) }; @@ -79,7 +79,7 @@ std::array LRI_CV_Tools::mul1( template std::array LRI_CV_Tools::mul1( const T &t1, - const std::array &t2) + const std::array &t2) { return std::array{ mul1(t1,t2[0]), mul1(t1,t2[1]), mul1(t1,t2[2]) }; @@ -87,13 +87,13 @@ std::array LRI_CV_Tools::mul1( */ template -std::vector> LRI_CV_Tools::mul2( - const std::vector>> &mat, - const std::vector> &vec) +std::vector> LRI_CV_Tools::mul2( + const std::vector>> &mat, + const std::vector> &vec) { const size_t sa0=vec[0].shape[0], sa1=vec[1].shape[0], sl0=vec[0].shape[1], sl1=vec[0].shape[2]; - const Tensor vec0=vec[0].reshape({sa0,sl0*sl1}), vec1=vec[1].reshape({sa1,sl0*sl1}); - return std::vector> + const RI::Tensor vec0=vec[0].reshape({sa0,sl0*sl1}), vec1=vec[1].reshape({sa1,sl0*sl1}); + return std::vector> {( mat[0][0]*vec0 + mat[0][1]*vec1 ).reshape({sa0,sl0,sl1}), ( mat[1][0]*vec0 + mat[1][1]*vec1 ).reshape({sa1,sl0,sl1})}; } @@ -101,7 +101,7 @@ std::vector> LRI_CV_Tools::mul2( template std::array LRI_CV_Tools::mul2( const std::array &t1, - const T2 &t2) + const T2 &t2) { return std::array{ mul2(t1[0],t2), mul2(t1[1],t2), mul2(t1[2],t2) }; @@ -110,7 +110,7 @@ std::array LRI_CV_Tools::mul2( template std::array LRI_CV_Tools::mul2( const T1 &t1, - const std::array &t2) + const std::array &t2) { return std::array{ mul2(t1,t2[0]), mul2(t1,t2[1]), mul2(t1,t2[2]) }; @@ -161,9 +161,9 @@ std::array LRI_CV_Tools::negative(const std::array &v_in) template -Tensor LRI_CV_Tools::transpose12(const Tensor &c_in) +RI::Tensor LRI_CV_Tools::transpose12(const RI::Tensor &c_in) { - Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); + RI::Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); for(size_t i0=0; i0 - Tensor cal_overlap_matrix( + RI::Tensor cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 @@ -52,7 +52,7 @@ class Matrix_Orbs11 const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; template - std::array,3> cal_grad_overlap_matrix( + std::array,3> cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp index ae5dbb7295..3dfa469d74 100644 --- a/source/module_ri/Matrix_Orbs11.hpp +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -11,7 +11,7 @@ #include "src_pw/global.h" template -Tensor Matrix_Orbs11::cal_overlap_matrix( +RI::Tensor Matrix_Orbs11::cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -20,13 +20,13 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - Tensor m; + RI::Tensor m; const size_t sizeA = index_A[TA].count_size; const size_t sizeB = index_B[TB].count_size; switch(matrix_order) { - case Matrix_Order::AB: m = Tensor({sizeA, sizeB}); break; - case Matrix_Order::BA: m = Tensor({sizeB, sizeA}); break; + case Matrix_Order::AB: m = RI::Tensor({sizeA, sizeB}); break; + case Matrix_Order::BA: m = RI::Tensor({sizeB, sizeA}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } @@ -65,7 +65,7 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( } template -std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( +std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -74,15 +74,15 @@ std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - std::array,3> m; + std::array,3> m; const size_t sizeA = index_A[TA].count_size; const size_t sizeB = index_B[TB].count_size; for(int i=0; i({sizeA, sizeB}); break; - case Matrix_Order::BA: m[i] = Tensor({sizeB, sizeA}); break; + case Matrix_Order::AB: m[i] = RI::Tensor({sizeA, sizeB}); break; + case Matrix_Order::BA: m[i] = RI::Tensor({sizeB, sizeA}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index 1c8610b591..babe52fcac 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -44,7 +44,7 @@ class Matrix_Orbs21 enum class Matrix_Order{ A1A2B, A1BA2, A2A1B, A2BA1, BA1A2, BA2A1 }; template - Tensor cal_overlap_matrix( + RI::Tensor cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 @@ -54,7 +54,7 @@ class Matrix_Orbs21 const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; template - std::array,3> cal_grad_overlap_matrix( + std::array,3> cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index be9878343d..d947b017d5 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -11,7 +11,7 @@ #include "src_pw/global.h" template -Tensor Matrix_Orbs21::cal_overlap_matrix( +RI::Tensor Matrix_Orbs21::cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -21,18 +21,18 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - Tensor m; + RI::Tensor m; const size_t sizeA1 = index_A1[TA].count_size; const size_t sizeA2 = index_A2[TA].count_size; const size_t sizeB = index_B[TB].count_size; switch(matrix_order) { - case Matrix_Order::A1A2B: m = Tensor({sizeA1, sizeA2, sizeB}); break; - case Matrix_Order::A1BA2: m = Tensor({sizeA1, sizeB, sizeA2}); break; - case Matrix_Order::BA1A2: m = Tensor({sizeB, sizeA1, sizeA2}); break; - case Matrix_Order::BA2A1: m = Tensor({sizeB, sizeA2, sizeA1}); break; - case Matrix_Order::A2A1B: m = Tensor({sizeA2, sizeA1, sizeB}); break; - case Matrix_Order::A2BA1: m = Tensor({sizeA2, sizeB, sizeA1}); break; + case Matrix_Order::A1A2B: m = RI::Tensor({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m = RI::Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m = RI::Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m = RI::Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m = RI::Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m = RI::Tensor({sizeA2, sizeB, sizeA1}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } @@ -87,7 +87,7 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( } template -std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( +std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -97,7 +97,7 @@ std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - std::array,3> m; + std::array,3> m; const size_t sizeA1 = index_A1[TA].count_size; const size_t sizeA2 = index_A2[TA].count_size; const size_t sizeB = index_B[TB].count_size; @@ -105,12 +105,12 @@ std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( { switch(matrix_order) { - case Matrix_Order::A1A2B: m[i] = Tensor({sizeA1, sizeA2, sizeB}); break; - case Matrix_Order::A1BA2: m[i] = Tensor({sizeA1, sizeB, sizeA2}); break; - case Matrix_Order::BA1A2: m[i] = Tensor({sizeB, sizeA1, sizeA2}); break; - case Matrix_Order::BA2A1: m[i] = Tensor({sizeB, sizeA2, sizeA1}); break; - case Matrix_Order::A2A1B: m[i] = Tensor({sizeA2, sizeA1, sizeB}); break; - case Matrix_Order::A2BA1: m[i] = Tensor({sizeA2, sizeB, sizeA1}); break; + case Matrix_Order::A1A2B: m[i] = RI::Tensor({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m[i] = RI::Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m[i] = RI::Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m[i] = RI::Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m[i] = RI::Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m[i] = RI::Tensor({sizeA2, sizeB, sizeA1}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index 22287da4a6..fe4438f0e5 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -27,7 +27,7 @@ namespace RI_2D_Comm //public: template - extern std::vector>>> + extern std::vector>>> split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv); // judge[is] = {s0, s1} @@ -37,8 +37,8 @@ namespace RI_2D_Comm template extern void add_Hexx( const int ik, - const double alpha, - const std::vector>>> &Hs, + const double alpha, + const std::vector>>> &Hs, const Parallel_Orbitals &pv, LCAO_Matrix &lm); diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index f031f82b36..6ebf8db41c 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -20,7 +20,7 @@ template auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv) --> std::vector>>> +-> std::vector>>> { ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); @@ -29,29 +29,29 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; const double SPIN_multiple = std::map{{1,0.5}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? - std::vector>>> mRs_a2D(GlobalV::NSPIN); + std::vector>>> mRs_a2D(GlobalV::NSPIN); for(int is_k=0; is_k ik_list = RI_2D_Comm::get_ik_list(is_k); for(const TC &cell : RI_Util::get_Born_von_Karmen_cells(period)) { - Tensor mR_2D; + RI::Tensor mR_2D; for(const int ik : ik_list) { using Tdata_m = typename Tmatrix::type; - Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); + RI::Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); const Tdata_m frac = SPIN_multiple - * Global_Func::convert( std::exp( + * RI::Global_Func::convert( std::exp( - ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); if(mR_2D.empty()) - mR_2D = Global_Func::convert(mk_2D * frac); + mR_2D = RI::Global_Func::convert(mk_2D * frac); else - mR_2D = mR_2D + Global_Func::convert(mk_2D * frac); + mR_2D = mR_2D + RI::Global_Func::convert(mk_2D * frac); } for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D) { - const int iwt0 = + const int iwt0 = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() ? pv.MatrixInfo.col_set[iwt0_2D] : pv.MatrixInfo.row_set[iwt0_2D]; @@ -60,7 +60,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int it0 = GlobalC::ucell.iat2it[iat0]; for(int iwt1_2D=0; iwt1_2D!=mR_2D.shape[1]; ++iwt1_2D) { - const int iwt1 = + const int iwt1 = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() ? pv.MatrixInfo.row_set[iwt1_2D] : pv.MatrixInfo.col_set[iwt1_2D]; @@ -69,9 +69,9 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int it1 = GlobalC::ucell.iat2it[iat1]; const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); - Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; + RI::Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; if(mR_a2D.empty()) - mR_a2D = Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); + mR_a2D = RI::Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); } } @@ -85,8 +85,8 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall template void RI_2D_Comm::add_Hexx( const int ik, - const double alpha, - const std::vector>>> &Hs, + const double alpha, + const std::vector>>> &Hs, const Parallel_Orbitals &pv, LCAO_Matrix &lm) { @@ -107,7 +107,7 @@ void RI_2D_Comm::add_Hexx( const TC &cell1 = Hs_tmpB.first.second; const std::complex frac = alpha * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec)) ); - const Tensor &H = Hs_tmpB.second; + const RI::Tensor &H = Hs_tmpB.second; for(size_t iw0_b=0; iw0_b(H(iw0_b, iw1_b)) * Global_Func::convert(frac), + RI::Global_Func::convert(H(iw0_b, iw1_b)) * RI::Global_Func::convert(frac), 'L', lm.Hloc.data()); else lm.set_HSk(iwt0, iwt1, - Global_Func::convert>(H(iw0_b, iw1_b)) * frac, + RI::Global_Func::convert>(H(iw0_b, iw1_b)) * frac, 'L', -1); } } @@ -145,7 +145,7 @@ RI_2D_Comm::get_iat_iw_is_block(const int iwt) case 4: return std::make_tuple(iat, iw/2, iw%2); default: - throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index 0082da5cd3..22709da0f7 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -34,13 +34,13 @@ namespace RI_Util } template - Tensor + RI::Tensor Matrix_to_Tensor(const Tmatrix &m_old) { - Tensor m_new({static_cast(m_old.nr), static_cast(m_old.nc)}); + RI::Tensor m_new({static_cast(m_old.nr), static_cast(m_old.nc)}); for(int ir=0; ir(m_old(ir,ic)); + m_new(ir,ic) = RI::Global_Func::convert(m_old(ir,ic)); return m_new; } } diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp index 4ddd92666b..ba7271aeda 100644 --- a/source/module_ri/RI_Util.hpp +++ b/source/module_ri/RI_Util.hpp @@ -21,7 +21,7 @@ namespace RI_Util std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) { - using namespace Array_Operator; + using namespace RI::Array_Operator; std::vector> Born_von_Karman_cells; for( int c=0; c{c} % Born_von_Karman_period ); @@ -32,7 +32,7 @@ namespace RI_Util std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) { - using namespace Array_Operator; + using namespace RI::Array_Operator; std::array sub_Born_von_Karman_period; for(int i=0; i std::vector> @@ -64,7 +64,7 @@ namespace RI_Util Born_von_Karman_cells.push_back( std::array{ix,iy,iz} % Born_von_Karman_period ); return Born_von_Karman_cells; } - */ + */ } #endif \ No newline at end of file diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index 2219a56974..156de71a5a 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -34,7 +34,7 @@ class LCAO_Hamilt void calculat_HR_dftu_soc_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold); template void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, - const std::vector< std::map>, Tensor>>> &Hexxs); + const std::vector< std::map>, RI::Tensor>>> &Hexxs); void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_SR_sparse(const double &sparse_threshold); void clear_zero_elements(const int ¤t_spin, const double &sparse_threshold); diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index 76925ab364..fa6d34e312 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -21,7 +21,7 @@ // Peize Lin add 2022.09.13 template void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, - const std::vector< std::map>, Tensor>>> &Hexxs) + const std::vector< std::map>, RI::Tensor>>> &Hexxs) { ModuleBase::TITLE("LCAO_Hamilt","calculate_HR_exx_sparse"); ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); @@ -40,7 +40,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double { const int iat1 = HexxB.first.first; const Abfs::Vector3_Order R = ModuleBase::Vector3(HexxB.first.second); - const Tensor &Hexx = HexxB.second; + const RI::Tensor &Hexx = HexxB.second; for(size_t iw0=0; iw0LM->HR_sparse[current_spin][R][iwt0]; double &HR_sparse = HR_sparse_ptr[iwt1]; - HR_sparse += Global_Func::convert(frac * Hexx(iw0,iw1)); + HR_sparse += RI::Global_Func::convert(frac * Hexx(iw0,iw1)); if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } @@ -66,7 +66,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double { auto &HR_sparse_ptr = this->LM->HR_soc_sparse[R][iwt0]; std::complex &HR_sparse = HR_sparse_ptr[iwt1]; - HR_sparse += Global_Func::convert>(frac * Hexx(iw0,iw1)); + HR_sparse += RI::Global_Func::convert>(frac * Hexx(iw0,iw1)); if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } From d094bcbfcb6f5bbfa63a5c9c3efefcd5a6220ef3 Mon Sep 17 00:00:00 2001 From: Xinyang Dong <37340274+xinyangd@users.noreply.github.com> Date: Wed, 9 Nov 2022 20:11:07 +0800 Subject: [PATCH 33/40] merge LibRI branch from abacusmodeling (#1486) * Squashed commit of the following: commit 2547b2d1fcb5ccc3ea698a37b9159c17bdf8ecdc Merge: 45bd5929 c171befd Author: PeizeLin <78645006+PeizeLin@users.noreply.github.com> Date: Wed Nov 2 23:32:45 2022 +0800 Merge pull request #225 from PeizeLin/LibRI Add Exx_LRI::cal_exx_force() commit c171befd8f9e2e53a18388c4f062d785d95f0b86 Author: linpz Date: Wed Nov 2 22:43:58 2022 +0800 1. add Exx_LRI::cal_exx_force() commit ff764865ae572a0d4348bc5736a09e66cdfa1cc4 Author: linpz Date: Wed Nov 2 22:25:34 2022 +0800 1. change RI::Tensor from operator bool to empty() commit 5d3056946b1c010c7958282bb01290b98a3006aa Author: linpz Date: Fri Oct 28 11:20:03 2022 +0800 1. add LRI_CV::cal_Cs_dCs() 2. refactor LRI_CV commit 3fdf57e031b4e259442c0e7e8b797cafac6be675 Author: linpz Date: Mon Oct 24 03:33:29 2022 +0800 1. add LRI_CV::DPcal_o11() * ri: update submodule branch * ri: compilation fix * Fix: Allocate memory on heap instead of stack in Mathzone_Add1::Uni_Deriv_Phi * Squashed commit of the following: commit 891df37de2166b8cc981b59bba67ee194e888c4c Author: linpz Date: Sat Nov 5 19:31:44 2022 +0800 1. add namespace RI commit c171befd8f9e2e53a18388c4f062d785d95f0b86 Author: linpz Date: Wed Nov 2 22:43:58 2022 +0800 1. add Exx_LRI::cal_exx_force() commit ff764865ae572a0d4348bc5736a09e66cdfa1cc4 Author: linpz Date: Wed Nov 2 22:25:34 2022 +0800 1. change RI::Tensor from operator bool to empty() commit 5d3056946b1c010c7958282bb01290b98a3006aa Author: linpz Date: Fri Oct 28 11:20:03 2022 +0800 1. add LRI_CV::cal_Cs_dCs() 2. refactor LRI_CV commit 3fdf57e031b4e259442c0e7e8b797cafac6be675 Author: linpz Date: Mon Oct 24 03:33:29 2022 +0800 1. add LRI_CV::DPcal_o11() * ri: let deps track master branch --- .gitmodules | 4 +- deps/LibComm | 2 +- deps/LibRI | 2 +- source/module_base/mathzone_add1.cpp | 13 +- source/module_ri/Exx_LRI-test.hpp | 260 +++++++++++++++ source/module_ri/Exx_LRI-test2.hpp | 276 ++++++++++++++++ source/module_ri/Exx_LRI.h | 14 +- source/module_ri/Exx_LRI.hpp | 93 ++++-- source/module_ri/Inverse_Matrix.h | 10 +- source/module_ri/Inverse_Matrix.hpp | 24 +- source/module_ri/LRI_CV.h | 76 +++-- source/module_ri/LRI_CV.hpp | 432 ++++++++++++++++--------- source/module_ri/LRI_CV_Tools.h | 61 ++++ source/module_ri/LRI_CV_Tools.hpp | 240 ++++++++++++++ source/module_ri/Matrix_Orbs11.h | 4 +- source/module_ri/Matrix_Orbs11.hpp | 16 +- source/module_ri/Matrix_Orbs21.h | 4 +- source/module_ri/Matrix_Orbs21.hpp | 32 +- source/module_ri/RI_2D_Comm.h | 6 +- source/module_ri/RI_2D_Comm.hpp | 38 +-- source/module_ri/RI_Util.h | 6 +- source/module_ri/RI_Util.hpp | 8 +- source/src_lcao/FORCE_STRESS.cpp | 34 ++ source/src_lcao/LCAO_hamilt.h | 2 +- source/src_lcao/LCAO_hamilt.hpp | 8 +- source/src_lcao/serialization_cereal.h | 2 +- 26 files changed, 1364 insertions(+), 303 deletions(-) create mode 100644 source/module_ri/Exx_LRI-test.hpp create mode 100644 source/module_ri/Exx_LRI-test2.hpp create mode 100644 source/module_ri/LRI_CV_Tools.h create mode 100644 source/module_ri/LRI_CV_Tools.hpp diff --git a/.gitmodules b/.gitmodules index 39ac13d6f6..70f2c6e065 100644 --- a/.gitmodules +++ b/.gitmodules @@ -1,8 +1,8 @@ [submodule "deps/LibRI"] path = deps/LibRI url = https://github.com/abacusmodeling/LibRI.git - branch = v0.1_ABACUS + branch = master [submodule "deps/LibComm"] path = deps/LibComm url = https://github.com/abacusmodeling/LibComm.git - branch = v0.1_ABACUS + branch = master diff --git a/deps/LibComm b/deps/LibComm index 797f0b8108..f2ec824390 160000 --- a/deps/LibComm +++ b/deps/LibComm @@ -1 +1 @@ -Subproject commit 797f0b81089e17a27016cbeff39674626a79f5b4 +Subproject commit f2ec8243909a4fe972f26cdee3eaf3b93cfa259b diff --git a/deps/LibRI b/deps/LibRI index 879e43a90d..c454ff3a54 160000 --- a/deps/LibRI +++ b/deps/LibRI @@ -1 +1 @@ -Subproject commit 879e43a90d00e059b659aff7247a6deb618132bf +Subproject commit c454ff3a5458338c95e6350446db96b0f0747309 diff --git a/source/module_base/mathzone_add1.cpp b/source/module_base/mathzone_add1.cpp index 2de7b91c2a..00ff440b28 100644 --- a/source/module_base/mathzone_add1.cpp +++ b/source/module_base/mathzone_add1.cpp @@ -275,8 +275,10 @@ void Mathzone_Add1::Uni_Deriv_Phi // std::cout << "\n mesh=" << mesh << ", radf[8010]=" << radf[8010] << ", radf[8009]=" << radf[8009] ; // mesh=8010, radf[8010]=4.396478951532926e-01, radf[8009]=0.000000000000000e+00 - fftw_complex fft_phir[FFT_NR], fft_phik[FFT_NR]; - fftw_complex fft_ndphik[FFT_NR], fft_ndphir[FFT_NR]; + fftw_complex *fft_phir = new fftw_complex[FFT_NR]; + fftw_complex *fft_phik = new fftw_complex[FFT_NR]; + fftw_complex *fft_ndphik = new fftw_complex[FFT_NR]; + fftw_complex *fft_ndphir = new fftw_complex[FFT_NR]; fftw_plan p1; fftw_plan p2; @@ -400,7 +402,12 @@ void Mathzone_Add1::Uni_Deriv_Phi } fftw_destroy_plan (p1); - fftw_destroy_plan (p2); + fftw_destroy_plan (p2); + + delete [] fft_phir; + delete [] fft_phik; + delete [] fft_ndphik; + delete [] fft_ndphir; ModuleBase::timer::tick("Mathzone_Add1", "Uni_Deriv_Phi"); } diff --git a/source/module_ri/Exx_LRI-test.hpp b/source/module_ri/Exx_LRI-test.hpp new file mode 100644 index 0000000000..5d9893238e --- /dev/null +++ b/source/module_ri/Exx_LRI-test.hpp @@ -0,0 +1,260 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_ri/exx_abfs-construct_orbs.h" +#include "src_ri/exx_abfs-util.h" +#include "src_ri/exx_abfs-io.h" +#include "src_ri/conv_coulomb_pot_k.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" +#include "src_lcao/serialization_cereal.h" +#include "src_lcao/local_orbital_charge.h" +#include "module_orbital/parallel_orbitals.h" + +#include +#include + +#include +#include + +//test +#include "/share/home/linpz/ABACUS/LibRI/unittests/global/Tensor-test.h" +#include "/share/home/linpz/ABACUS/abacus-develop_force/source/src_external/src_test/test_function.h" +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + +// if(GlobalC::exx_info.info_global.separate_loop) +// { +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; +// Hexx_para.mixing_beta = 0; +// } +// else +// { +// if("plain"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain; +// else if("pulay"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay; +// else +// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay"); +// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta; +// } + + + this->mpi_comm = mpi_comm_in; + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times ); + +// #ifdef __MPI +// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm ); +// #endif + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); // Peize Lin test + if(this->info.files_abfs.empty()) + this->abfs = abfs_same_atom; + else + this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + + switch(this->info.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; + case Exx_Info::Hybrid_Type::HSE: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; + default: + throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + } + + for( size_t T=0; T!=this->abfs.size(); ++T ) + Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); + + this->cv.set_orbitals( + this->lcaos, this->abfs, this->abfs_ccp, + this->info.kmesh_times, this->info.ccp_rmesh_times ); + + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + +// this->m_abfs_abfs.init( 2, this->kmesh_times, (1+this->info.ccp_rmesh_times)/2.0 ); +// this->m_abfs_abfs.init_radial( abfs_ccp, abfs ); +// +// this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); +// this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::cal_exx_ions() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); + +// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); + +// this->m_abfsabfs.init_radial_table(Rradial); +// this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(GlobalC::ucell.nat); + for(int iat=0; iat atomsR; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), + RI_Util::Vector3_to_array3(GlobalC::ucell.a2), + RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; + const std::array period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; + std::pair, std::vector>>>> + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + const std::vector list_A1 = std::move(list_As.first); + const std::vector list_A2 = std::move(list_As.second[0]); + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + if(this->test_Fexx) + { + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",this->test_Fexx}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + + if(this->test_Fexx) + { + std::array>>,3> &dCs = std::get<1>(Cs_dCs); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); +} + +template +void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) +{ + const bool flag_cal_dCV = true; // tmp + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); + + std::vector>>> Ds = + GlobalV::GAMMA_ONLY_LOCAL + ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) + : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); + + this->Hexxs.resize(GlobalV::NSPIN); + this->Eexx = 0; + for(int is=0; istest_Fexx) + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } + this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + this->Eexx += this->exx_lri.energy; + post_process_Hexx(this->Hexxs[is]); + } + this->Eexx = post_process_Eexx(this->Eexx); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + for(int is=0; istest_Fexx) + { +std::cout<<__FILE__<<__LINE__<exx_lri.cal_Fs({"","",std::to_string(is),"",""}); + GlobalV::ofs_running<<"Fexx\t"<exx_lri.force< +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) + { t = t*frac; }; + Map_Operator::for_each( Hexxs_io, multiply_frac ); +} + +template +Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); + const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const Tdata frac = - SPIN_multiple; + return frac * Eexx_in; +} + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? + DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? + energy /= 2; // /2 for Ry +} +*/ + +template +void Exx_LRI::write_Hexxs(const std::string &file_name) const +{ + ModuleBase::TITLE("Exx_LRI","write_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); + std::ofstream ofs(file_name, std::ofstream::binary); + cereal::BinaryOutputArchive oar(ofs); + oar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); +} + +template +void Exx_LRI::read_Hexxs(const std::string &file_name) +{ + ModuleBase::TITLE("Exx_LRI","read_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); + std::ifstream ifs(file_name, std::ofstream::binary); + cereal::BinaryInputArchive iar(ifs); + iar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); +} + + + +#endif diff --git a/source/module_ri/Exx_LRI-test2.hpp b/source/module_ri/Exx_LRI-test2.hpp new file mode 100644 index 0000000000..bbd00e969a --- /dev/null +++ b/source/module_ri/Exx_LRI-test2.hpp @@ -0,0 +1,276 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef EXX_LRI_HPP +#define EXX_LRI_HPP + +#include "Exx_LRI.h" +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "src_ri/exx_abfs-construct_orbs.h" +#include "src_ri/exx_abfs-util.h" +#include "src_ri/exx_abfs-io.h" +#include "src_ri/conv_coulomb_pot_k.h" +#include "module_base/tool_title.h" +#include "module_base/timer.h" +#include "src_lcao/serialization_cereal.h" +#include "src_lcao/local_orbital_charge.h" +#include "module_orbital/parallel_orbitals.h" + +#include +#include + +#include +#include + +//test +#include "/share/home/linpz/ABACUS/LibRI/unittests/global/Tensor-test.h" +#include "/share/home/linpz/ABACUS/abacus-develop_force/source/src_external/src_test/test_function.h" +#include + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + +// if(GlobalC::exx_info.info_global.separate_loop) +// { +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::No; +// Hexx_para.mixing_beta = 0; +// } +// else +// { +// if("plain"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Plain; +// else if("pulay"==GlobalC::CHR.mixing_mode) +// Hexx_para.mixing_mode = Exx_Abfs::Parallel::Communicate::Hexx::Mixing_Mode::Pulay; +// else +// throw std::invalid_argument("exx mixing error. exx_separate_loop==false, mixing_mode!=plain or pulay"); +// Hexx_para.mixing_beta = GlobalC::CHR.mixing_beta; +// } + + + this->mpi_comm = mpi_comm_in; + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times ); + +// #ifdef __MPI +// Exx_Abfs::Util::bcast( this->info.files_abfs, 0, this->mpi_comm ); +// #endif + + const std::vector>> + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); + if(this->info.files_abfs.empty()) + this->abfs = abfs_same_atom; + else + this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + + switch(this->info.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; + case Exx_Info::Hybrid_Type::HSE: + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; + default: + throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + } + + for( size_t T=0; T!=this->abfs.size(); ++T ) + Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); + + this->cv.set_orbitals( + this->lcaos, this->abfs, this->abfs_ccp, + this->info.kmesh_times, this->info.ccp_rmesh_times ); + + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::cal_exx_ions() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_ions"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); + +// init_radial_table_ions( cal_atom_centres_core(atom_pairs_core_origin), atom_pairs_core_origin ); + +// this->m_abfsabfs.init_radial_table(Rradial); +// this->m_abfslcaos_lcaos.init_radial_table(Rradial); + + std::vector atoms(GlobalC::ucell.nat); + for(int iat=0; iat atomsR; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), + RI_Util::Vector3_to_array3(GlobalC::ucell.a2), + RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; + const std::array period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + + // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. + const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; + std::pair, std::vector>>>> + list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + const std::vector list_A1 = std::move(list_As.first); + const std::vector list_A2 = std::move(list_As.second[0]); + + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); + + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, + {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); + this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + +std::ofstream ofs_Vs("exx_Vs_"+std::to_string(GlobalV::MY_RANK)); +ofs_Vs<>>,3> &dCs = std::get<1>(Cs_dCs); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); +} + +template +void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv) +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + + const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); + + std::vector>>> Ds = + GlobalV::GAMMA_ONLY_LOCAL + ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) + : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); + +static int istep=-1; ++istep; + this->Hexxs.resize(GlobalV::NSPIN); + this->Eexx = 0; + for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } + this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); + this->Eexx += this->exx_lri.energy; + post_process_Hexx(this->Hexxs[is]); +std::ofstream ofs_Hs("exx_Hs_a2D_"+std::to_string(istep)+"_"+std::to_string(is)+"_"+std::to_string(GlobalV::MY_RANK)); +ofs_Hs<Hexxs[is]; + } + this->Eexx = post_process_Eexx(this->Eexx); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); +} + +template +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); + constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) + { t = t*frac; }; + Map_Operator::for_each( Hexxs_io, multiply_frac ); +} + +template +Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const +{ + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); + const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const Tdata frac = - SPIN_multiple; + return frac * Eexx_in; +} + +/* +post_process_old +{ + // D + const std::map SPIN_multiple = {{1,0.5}, {2,1}, {4,1}}; // ??? + DR *= SPIN_multiple.at(NSPIN); + + // H + HR *= -2; + + // E + const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? + energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? + energy /= 2; // /2 for Ry +} +*/ + +template +void Exx_LRI::cal_exx_force() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + + this->Fexx.create(GlobalC::ucell.nat, Ndim); + for(int is=0; isexx_lri.cal_Fs({"","",std::to_string(is),"",""}); + for(std::size_t ix=0; ixexx_lri.force[ix]) + this->Fexx(force_item.first, ix) += std::real(force_item.second); + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const double frac = -2 * SPIN_multiple; // why? + this->Fexx *= frac; + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); +} + +template +void Exx_LRI::write_Hexxs(const std::string &file_name) const +{ + ModuleBase::TITLE("Exx_LRI","write_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); + std::ofstream ofs(file_name, std::ofstream::binary); + cereal::BinaryOutputArchive oar(ofs); + oar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "write_Hexxs"); +} + +template +void Exx_LRI::read_Hexxs(const std::string &file_name) +{ + ModuleBase::TITLE("Exx_LRI","read_Hexxs"); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); + std::ifstream ifs(file_name, std::ofstream::binary); + cereal::BinaryInputArchive iar(ifs); + iar(this->Hexxs); + ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); +} + +#endif diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index 9ed869dca3..ee794d807d 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -6,9 +6,10 @@ #ifndef EXX_LRI_H #define EXX_LRI_H +#include "LRI_CV.h" #include "module_xc/exx_info.h" #include "module_orbital/ORB_atomic_lm.h" -#include "LRI_CV.h" +#include "module_base/matrix.h" #include #include @@ -29,16 +30,19 @@ class Exx_LRI using TC = std::array; using TAC = std::pair; using TatomR = std::array; // tmp - + public: Exx_LRI( const Exx_Info::Exx_Info_RI &info_in ) :info(info_in){} void init(const MPI_Comm &mpi_comm_in); void cal_exx_ions(); void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); + void cal_exx_force(); - std::vector< std::map>>> Hexxs; + std::vector< std::map>>> Hexxs; Tdata Eexx; + ModuleBase::matrix Fexx; + void write_Hexxs(const std::string &file_name) const; void read_Hexxs(const std::string &file_name); @@ -51,9 +55,9 @@ class Exx_LRI std::vector>> abfs_ccp; LRI_CV cv; - Exx exx_lri; + RI::Exx exx_lri; - void post_process_Hexx( std::map>> &Hexxs_io ) const; + void post_process_Hexx( std::map>> &Hexxs_io ) const; Tdata post_process_Eexx( const Tdata &Eexx_in ) const; }; diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 9f1ea499e9..69bde87bcc 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -57,7 +57,7 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) // #endif const std::vector>> - abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); // Peize Lin test + abfs_same_atom = Exx_Abfs::Construct_Orbs::abfs_same_atom( this->lcaos, this->info.kmesh_times, this->info.pca_threshold ); if(this->info.files_abfs.empty()) this->abfs = abfs_same_atom; else @@ -72,7 +72,7 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; default: throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; - } + } for( size_t T=0; T!=this->abfs.size(); ++T ) Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast(this->abfs[T].size())-1 ); @@ -83,11 +83,6 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in) this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); -// this->m_abfs_abfs.init( 2, this->kmesh_times, (1+this->info.ccp_rmesh_times)/2.0 ); -// this->m_abfs_abfs.init_radial( abfs_ccp, abfs ); -// -// this->m_abfslcaos_lcaos.init( 1, this->kmesh_times, 1 ); -// this->m_abfslcaos_lcaos.init_radial( abfs_ccp, lcaos, lcaos ); ModuleBase::timer::tick("Exx_LRI", "init"); } @@ -119,16 +114,31 @@ void Exx_LRI::cal_exx_ions() // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. const std::array period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; std::pair, std::vector>>>> - list_As = Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); + list_As = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); const std::vector list_A1 = std::move(list_As.first); const std::vector list_A2 = std::move(list_As.second[0]); - std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, this->info.V_threshold, true); + std::map>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); - std::map>> Cs = this->cv.cal_Cs(list_A1, list_A2, this->info.C_threshold, true); + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { + std::array>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + } + + std::pair>>, std::array>>,3>> + Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, + {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); + std::map>> &Cs = std::get<0>(Cs_dCs); this->exx_lri.set_Cs(std::move(Cs), this->info.C_threshold); + if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) + { + std::array>>,3> &dCs = std::get<1>(Cs_dCs); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + } ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } @@ -140,7 +150,7 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle const std::vector, std::set>> judge = RI_2D_Comm::get_2D_judge(pv); - std::vector>>> Ds = + std::vector>>> Ds = GlobalV::GAMMA_ONLY_LOCAL ? RI_2D_Comm::split_m2D_ktoR(loc.dm_gamma, pv) : RI_2D_Comm::split_m2D_ktoR(loc.dm_k, pv); @@ -149,33 +159,45 @@ void Exx_LRI::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle this->Eexx = 0; for(int is=0; isexx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); - this->exx_lri.cal_Hs(); - this->Hexxs[is] = Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, std::move(this->exx_lri.Hs), std::get<0>(judge[is]), std::get<1>(judge[is])); - this->Eexx += this->exx_lri.post_2D.energy; - post_process_Hexx(this->Hexxs[is]); + if(!(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS)) + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold); + this->exx_lri.cal_Hs(); + } + else + { + this->exx_lri.set_Ds(std::move(Ds[is]), this->info.dm_threshold, std::to_string(is)); + this->exx_lri.cal_Hs({"","",std::to_string(is)}); + } + this->Hexxs[is] = RI::Communicate_Tensors_Map_Judge::comm_map2_first(this->mpi_comm, + std::move(this->exx_lri.Hs), + std::get<0>(judge[is]), + std::get<1>(judge[is])); + this->Eexx += this->exx_lri.energy; + post_process_Hexx(this->Hexxs[is]); } this->Eexx = post_process_Eexx(this->Eexx); - ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_elec"); } template -void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const +void Exx_LRI::post_process_Hexx( std::map>> &Hexxs_io ) const { ModuleBase::TITLE("Exx_LRI","post_process_Hexx"); constexpr Tdata frac = -1 * 2; // why? Hartree to Ry? - const std::function&)> - multiply_frac = [&frac](Tensor &t) + const std::function&)> + multiply_frac = [&frac](RI::Tensor &t) { t = t*frac; }; - Map_Operator::for_each( Hexxs_io, multiply_frac ); + RI::Map_Operator::for_each( Hexxs_io, multiply_frac ); } template Tdata Exx_LRI::post_process_Eexx( const Tdata &Eexx_in ) const { + ModuleBase::TITLE("Exx_LRI","post_process_Eexx"); const Tdata SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? const Tdata frac = - SPIN_multiple; - return frac * Eexx_in; + return frac * Eexx_in; } /* @@ -191,10 +213,31 @@ post_process_old // E const std::map SPIN_multiple = {{1,2}, {2,1}, {4,1}}; // ??? energy *= SPIN_multiple.at(GlobalV::NSPIN); // ? - energy /= 2; // /2 for Ry + energy /= 2; // /2 for Ry } */ +template +void Exx_LRI::cal_exx_force() +{ + ModuleBase::TITLE("Exx_LRI","cal_exx_force"); + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); + + this->Fexx.create(GlobalC::ucell.nat, Ndim); + for(int is=0; isexx_lri.cal_Fs({"","",std::to_string(is),"",""}); + for(std::size_t ix=0; ixexx_lri.force[ix]) + this->Fexx(force_item.first, ix) += std::real(force_item.second); + } + + const double SPIN_multiple = std::map{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const double frac = -2 * SPIN_multiple; // why? + this->Fexx *= frac; + ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); +} + template void Exx_LRI::write_Hexxs(const std::string &file_name) const { @@ -217,6 +260,4 @@ void Exx_LRI::read_Hexxs(const std::string &file_name) ModuleBase::timer::tick("Exx_LRI", "read_Hexxs"); } - - -#endif \ No newline at end of file +#endif diff --git a/source/module_ri/Inverse_Matrix.h b/source/module_ri/Inverse_Matrix.h index 7c0db917ce..48c65db627 100644 --- a/source/module_ri/Inverse_Matrix.h +++ b/source/module_ri/Inverse_Matrix.h @@ -15,15 +15,15 @@ class Inverse_Matrix enum class Method{potrf}; //, syev}; void cal_inverse(const Method &method); - void input(const Tensor &m); - void input(const std::vector>> &ms); - Tensor output() const; - std::vector>> output(const std::vector &n0, const std::vector &n1) const; + void input(const RI::Tensor &m); + void input(const std::vector>> &ms); + RI::Tensor output() const; + std::vector>> output(const std::vector &n0, const std::vector &n1) const; private: void using_potrf(); void copy_down_triangle(); - Tensor A; + RI::Tensor A; }; #include "Inverse_Matrix.hpp" \ No newline at end of file diff --git a/source/module_ri/Inverse_Matrix.hpp b/source/module_ri/Inverse_Matrix.hpp index e79713d86b..2778a4a916 100644 --- a/source/module_ri/Inverse_Matrix.hpp +++ b/source/module_ri/Inverse_Matrix.hpp @@ -13,7 +13,7 @@ template void Inverse_Matrix::cal_inverse( const Method &method ) -{ +{ switch(method) { case Method::potrf: using_potrf(); break; @@ -32,7 +32,7 @@ void Inverse_Matrix::using_potrf() LapackConnector::potri('U', A.shape[0], A.ptr(), A.shape[0], info); if(info) throw std::range_error("info="+std::to_string(info)+"\n"+std::string(__FILE__)+" line "+std::to_string(__LINE__)); - + copy_down_triangle(); } @@ -41,12 +41,12 @@ void Inverse_Matrix::using_syev( const double &threshold_condition_number ) { std::vector eigen_value(A.nr); LapackConnector::dsyev('V','U',A,eigen_value.data(),info); - + double eigen_value_max = 0; for( const double &ie : eigen_value ) eigen_value_max = std::max( ie, eigen_value_max ); const double threshold = eigen_value_max * threshold_condition_number; - + ModuleBase::matrix eA( A.nr, A.nc ); int ie=0; for( int i=0; i!=A.nr; ++i ) @@ -60,7 +60,7 @@ void Inverse_Matrix::using_syev( const double &threshold_condition_number ) */ template -void Inverse_Matrix::input( const Tensor &m ) +void Inverse_Matrix::input( const RI::Tensor &m ) { assert(m.shape.size()==2); assert(m.shape[0]==m.shape[1]); @@ -69,7 +69,7 @@ void Inverse_Matrix::input( const Tensor &m ) template -void Inverse_Matrix::input(const std::vector>> &ms) +void Inverse_Matrix::input(const std::vector>> &ms) { const size_t N0 = ms.size(); assert(N0>0); @@ -95,7 +95,7 @@ void Inverse_Matrix::input(const std::vector>> const size_t n_all = std::accumulate(n0.begin(), n0.end(), 0); assert(n_all == std::accumulate(n1.begin(), n1.end(), 0)); - this->A = Tensor({n_all, n_all}); + this->A = RI::Tensor({n_all, n_all}); std::vector n0_partial(N0+1); std::partial_sum(n0.begin(), n0.end(), n0_partial.begin()+1); @@ -105,7 +105,7 @@ void Inverse_Matrix::input(const std::vector>> for(size_t Im0=0; Im0 &m_tmp = ms.at(Im0).at(Im1); + const RI::Tensor &m_tmp = ms.at(Im0).at(Im1); for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]) = m_tmp(im0,im1); @@ -114,14 +114,14 @@ void Inverse_Matrix::input(const std::vector>> template -Tensor Inverse_Matrix::output() const +RI::Tensor Inverse_Matrix::output() const { return this->A.copy(); } template -std::vector>> +std::vector>> Inverse_Matrix::output(const std::vector &n0, const std::vector &n1) const { assert( std::accumulate(n0.begin(), n0.end(), 0) == this->A.shape[0] ); @@ -135,11 +135,11 @@ Inverse_Matrix::output(const std::vector &n0, const std::vector n1_partial(N1+1); std::partial_sum(n1.begin(), n1.end(), n1_partial.begin()+1); - std::vector>> ms(N0, std::vector>(N1)); + std::vector>> ms(N0, std::vector>(N1)); for(size_t Im0=0; Im0 &m_tmp = ms[Im0][Im1] = Tensor({n0[Im0], n1[Im1]}); + RI::Tensor &m_tmp = ms[Im0][Im1] = RI::Tensor({n0[Im0], n1[Im1]}); for(size_t im0=0; im0A(im0+n0_partial[Im0], im1+n1_partial[Im1]); diff --git a/source/module_ri/LRI_CV.h b/source/module_ri/LRI_CV.h index b8e120cff6..e48689ad0e 100644 --- a/source/module_ri/LRI_CV.h +++ b/source/module_ri/LRI_CV.h @@ -27,7 +27,7 @@ class LRI_CV using TA = int; using TC = std::array; using TAC = std::pair; - using Tdata_real = Global_Func::To_Real_t; + using Tdata_real = RI::Global_Func::To_Real_t; public: LRI_CV(); @@ -39,19 +39,24 @@ class LRI_CV const std::vector>> &abfs_ccp_in, const double &kmesh_times, const double &ccp_rmesh_times_in); - - std::map>> + inline std::map>> cal_Vs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_V, - const bool flag_writable); - std::map>> - cal_Cs( + const std::map &flags); // "writable_Vws" + + inline std::array>>,3> + cal_dVs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_C, - const bool flag_writable); + const std::map &flags); // "writable_dVws" + + std::pair>>, + std::array>>,3>> + cal_Cs_dCs( + const std::vector &list_A0, + const std::vector &list_A1, + const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" private: std::vector>> lcaos; @@ -61,45 +66,64 @@ class LRI_CV ModuleBase::Element_Basis_Index::IndexLNM index_abfs; double ccp_rmesh_times; - std::map,Tensor>>> Vws; - std::map,Tensor>>> Cws; + std::map,RI::Tensor>>> Vws; + std::map,RI::Tensor>>> Cws; + std::map,std::array,3>>>> dVws; + std::map,std::array,3>>>> dCws; + pthread_rwlock_t rwlock_Vw; pthread_rwlock_t rwlock_Cw; + pthread_rwlock_t rwlock_dVw; + pthread_rwlock_t rwlock_dCw; Matrix_Orbs11 m_abfs_abfs; Matrix_Orbs21 m_abfslcaos_lcaos; - using T_func_DPcal_data = std::function( + template + using T_func_DPcal_data = std::function &R, - const bool flag_writable)>; - std::map>> + const std::map &flags)>; + template + std::map> cal_datas( const std::vector &list_A0, const std::vector &list_A1, - const double threshold, - const bool flag_writable, - const T_func_DPcal_data &func_DPcal_data); + const std::map &flags, + const double &rmesh_times, + const T_func_DPcal_data &func_DPcal_data); - Tensor + inline RI::Tensor DPcal_V( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable); - Tensor - DPcal_C( + const std::map &flags); // "writable_Vws" + + inline std::array,3> + DPcal_dV( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable); + const std::map &flags); // "writable_dVws" - Tensor - cal_I( const Tensor &m ); - std::vector>> - cal_I( const std::vector>> &ms ); + std::pair, std::array,3>> + DPcal_C_dC( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const std::map &flags); // "cal_dC", "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" + template + To11 DPcal_o11( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const bool &flag_writable_o11ws, + pthread_rwlock_t &rwlock_o11, + std::map,To11>>> &o11ws, + const Tfunc &func_cal_o11); }; #include "LRI_CV.hpp" diff --git a/source/module_ri/LRI_CV.hpp b/source/module_ri/LRI_CV.hpp index dc7bea9b49..bc22549669 100644 --- a/source/module_ri/LRI_CV.hpp +++ b/source/module_ri/LRI_CV.hpp @@ -7,8 +7,8 @@ #define LRI_CV_HPP #include "LRI_CV.h" +#include "LRI_CV_Tools.h" #include "src_ri/exx_abfs-abfs_index.h" -#include "Inverse_Matrix.h" #include "RI_Util.h" #include "module_base/tool_title.h" #include "module_base/timer.h" @@ -19,12 +19,18 @@ template LRI_CV::LRI_CV() { pthread_rwlock_init(&rwlock_Vw,NULL); + pthread_rwlock_init(&rwlock_Cw,NULL); + pthread_rwlock_init(&rwlock_dVw,NULL); + pthread_rwlock_init(&rwlock_dCw,NULL); } template LRI_CV::~LRI_CV() { pthread_rwlock_destroy(&rwlock_Vw); + pthread_rwlock_destroy(&rwlock_Cw); + pthread_rwlock_destroy(&rwlock_dVw); + pthread_rwlock_destroy(&rwlock_dCw); } @@ -50,14 +56,14 @@ void LRI_CV::set_orbitals( const ModuleBase::Element_Basis_Index::Range range_abfs = Exx_Abfs::Abfs_Index::construct_range( abfs ); - this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); + this->index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); this->m_abfs_abfs.init( 2, kmesh_times, (1+this->ccp_rmesh_times)/2.0 ); this->m_abfs_abfs.init_radial( this->abfs_ccp, this->abfs ); this->m_abfs_abfs.init_radial_table(); - + this->m_abfslcaos_lcaos.init( 1, kmesh_times, 1 ); - this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); + this->m_abfslcaos_lcaos.init_radial( this->abfs_ccp, this->lcaos, this->lcaos ); this->m_abfslcaos_lcaos.init_radial_table(); ModuleBase::timer::tick("LRI_CV", "set_orbitals"); @@ -65,20 +71,21 @@ void LRI_CV::set_orbitals( -template +template template auto LRI_CV::cal_datas( const std::vector &list_A0, const std::vector &list_A1, - const double threshold, - const bool flag_writable, - const T_func_DPcal_data &func_DPcal_data) --> std::map>> + const std::map &flags, + const double &rmesh_times, + const T_func_DPcal_data &func_DPcal_data) +-> std::map> { ModuleBase::TITLE("LRI_CV","cal_datas"); ModuleBase::timer::tick("LRI_CV", "cal_datas"); - std::map>> Datas; - #pragma omp parallel + std::map> Datas; + + #pragma omp parallel for(size_t i0=0; i0::cal_datas( const ModuleBase::Vector3 tau1 = GlobalC::ucell.atoms[it0].tau[ia0]; const ModuleBase::Vector3 tau2 = GlobalC::ucell.atoms[it1].tau[ia1]; const double Rcut = std::min( - GlobalC::ORB.Phi[it0].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it1].getRcut(), - GlobalC::ORB.Phi[it1].getRcut() * this->ccp_rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); + GlobalC::ORB.Phi[it0].getRcut() * rmesh_times + GlobalC::ORB.Phi[it1].getRcut(), + GlobalC::ORB.Phi[it1].getRcut() * rmesh_times + GlobalC::ORB.Phi[it0].getRcut()); const Abfs::Vector3_Order R_delta = -tau1+tau2+(RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec); if( R_delta.norm()*GlobalC::ucell.lat0 < Rcut ) { - const Tensor Data = func_DPcal_data(it0, it1, R_delta, flag_writable); - if(Data.norm(std::numeric_limits::max()) > threshold) - { + const Tresult Data = func_DPcal_data(it0, it1, R_delta, flags); +// if(Data.norm(std::numeric_limits::max()) > threshold) +// { #pragma omp critical(LRI_CV_cal_datas) Datas[list_A0[i0]][list_A1[i1]] = Data; - } +// } } } } @@ -117,206 +124,313 @@ template auto LRI_CV::cal_Vs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_V, - const bool flag_writable) --> std::map>> + const std::map &flags) // + "writable_Vws" +-> std::map>> { ModuleBase::TITLE("LRI_CV","cal_Vs"); - const T_func_DPcal_data func_DPcal_V = std::bind( &LRI_CV::DPcal_V, this, - std::placeholders::_1, - std::placeholders::_2, - std::placeholders::_3, - std::placeholders::_4); - return this->cal_datas(list_A0, list_A1, threshold_V, flag_writable, func_DPcal_V); + const T_func_DPcal_data> + func_DPcal_V = std::bind( + &LRI_CV::DPcal_V, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + return this->cal_datas(list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_V); } template -auto LRI_CV::cal_Cs( +auto LRI_CV::cal_dVs( const std::vector &list_A0, const std::vector &list_A1, - const double threshold_C, - const bool flag_writable) --> std::map>> + const std::map &flags) // + "writable_dVws" +-> std::array>>,3> { - ModuleBase::TITLE("LRI_CV","cal_Cs"); - const T_func_DPcal_data func_DPcal_C = std::bind( &LRI_CV::DPcal_C, this, - std::placeholders::_1, - std::placeholders::_2, - std::placeholders::_3, - std::placeholders::_4); - return this->cal_datas(list_A0, list_A1, threshold_C, flag_writable, func_DPcal_C); + ModuleBase::TITLE("LRI_CV","cal_dVs"); + const T_func_DPcal_data,3>> + func_DPcal_dV = std::bind( + &LRI_CV::DPcal_dV, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + return LRI_CV_Tools::change_order( + this->cal_datas(list_A0, list_A1, flags, this->ccp_rmesh_times, func_DPcal_dV)); } +template +auto LRI_CV::cal_Cs_dCs( + const std::vector &list_A0, + const std::vector &list_A1, + const std::map &flags) // "cal_dC" + "writable_Cws", "writable_dCws", "writable_Vws", "writable_dVws" +-> std::pair>>, std::array>>,3>> +{ + ModuleBase::TITLE("LRI_CV","cal_Cs_dCs"); + const T_func_DPcal_data, std::array,3>>> + func_DPcal_C_dC = std::bind( + &LRI_CV::DPcal_C_dC, this, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4); + std::map, std::array,3>>>> + Cs_dCs_tmp = this->cal_datas(list_A0, list_A1, flags, std::min(1.0,this->ccp_rmesh_times), func_DPcal_C_dC); + + std::map>> Cs; + std::array>>,3> dCs; + for(auto &Cs_dCs_A : Cs_dCs_tmp) + for(auto &Cs_dCs_B : Cs_dCs_A.second) + { + Cs[Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<0>(Cs_dCs_B.second)); + if(flags.at("cal_dC")) + for(int ix=0; ix<3; ++ix) + dCs[ix][Cs_dCs_A.first][Cs_dCs_B.first] = std::move(std::get<1>(Cs_dCs_B.second)[ix]); + } + return std::make_pair(Cs, dCs); +} -template -Tensor -LRI_CV::DPcal_V( +template template +To11 LRI_CV::DPcal_o11( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const bool &flag_writable_o11ws, + pthread_rwlock_t &rwlock_o11, + std::map,To11>>> &o11ws, + const Tfunc &func_cal_o11) { const Abfs::Vector3_Order Rm = -R; - pthread_rwlock_rdlock(&this->rwlock_Vw); - const Tensor V_read = Global_Func::find(this->Vws, it0, it1, R); - const Tensor VT_read = Global_Func::find(this->Vws, it1, it0, Rm); - pthread_rwlock_unlock(&this->rwlock_Vw); + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_read = RI::Global_Func::find(o11ws, it0, it1, R); + pthread_rwlock_unlock(&rwlock_o11); - if(V_read && VT_read) + if(LRI_CV_Tools::exist(o11_read)) { - return V_read; + return o11_read; } - else if(V_read && !VT_read) - { - if(flag_writable) - { - const Tensor VT = V_read.transpose(); - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it1][it0][Rm] = VT; - pthread_rwlock_unlock(&this->rwlock_Vw); - } - return V_read; - } - else if(!V_read && VT_read) + else { - const Tensor V = VT_read.transpose(); - if(flag_writable) - { - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it0][it1][R] = V; - pthread_rwlock_unlock(&this->rwlock_Vw); + pthread_rwlock_rdlock(&rwlock_o11); + const To11 o11_transform_read = RI::Global_Func::find(o11ws, it1, it0, Rm); + pthread_rwlock_unlock(&rwlock_o11); + + if(LRI_CV_Tools::exist(o11_transform_read)) + { + const To11 o11 = LRI_CV_Tools::transform_Rm(o11_transform_read); + if(flag_writable_o11ws) // such write may be deleted for memory saving with transform_Rm() every time + { + pthread_rwlock_wrlock(&rwlock_o11); + o11ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; } - return V; - } - else + else + { + const To11 o11 = func_cal_o11( + it0, it1, ModuleBase::Vector3{0,0,0}, R, + this->index_abfs, this->index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + if(flag_writable_o11ws) + { + pthread_rwlock_wrlock(&rwlock_o11); + o11ws[it0][it1][R] = o11; + pthread_rwlock_unlock(&rwlock_o11); + } + return o11; + } // end else (!exist(o11_transform_read)) + } // end else (!exist(o11_read)) +} + +template +RI::Tensor +LRI_CV::DPcal_V( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const std::map &flags) // "writable_Vws" +{ + const auto cal_overlap_matrix = std::bind( + &Matrix_Orbs11::cal_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); + return this->DPcal_o11(it0, it1, R, flags.at("writable_Vws"), this->rwlock_Vw, this->Vws, cal_overlap_matrix); +} + +template +std::array, 3> +LRI_CV::DPcal_dV( + const int it0, + const int it1, + const Abfs::Vector3_Order &R, + const std::map &flags) // "writable_dVws" +{ + if(ModuleBase::Vector3(0,0,0)==R) { - const Tensor V = this->m_abfs_abfs.cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_abfs, - Matrix_Orbs11::Matrix_Order::AB); - if(flag_writable) + assert(it0==it1); + const size_t size = this->index_abfs[it0].count_size; + const std::array, 3> dV = { RI::Tensor({size,size}), RI::Tensor({size,size}), RI::Tensor({size,size}) }; + if(flags.at("writable_dVws")) { - const Tensor VT = V.transpose(); - pthread_rwlock_wrlock(&this->rwlock_Vw); - this->Vws[it0][it1][R] = V; - this->Vws[it1][it0][Rm] = VT; - pthread_rwlock_unlock(&this->rwlock_Vw); + pthread_rwlock_wrlock(&this->rwlock_dVw); + this->dVws[it0][it1][R] = dV; + pthread_rwlock_unlock(&this->rwlock_dVw); } - return V; + return dV; } -} + const auto cal_grad_overlap_matrix = std::bind( + &Matrix_Orbs11::cal_grad_overlap_matrix, + &this->m_abfs_abfs, + std::placeholders::_1, std::placeholders::_2, std::placeholders::_3, std::placeholders::_4, std::placeholders::_5, std::placeholders::_6, std::placeholders::_7); + return this->DPcal_o11(it0, it1, R, flags.at("writable_dVws"), this->rwlock_dVw, this->dVws, cal_grad_overlap_matrix); +} template -Tensor -LRI_CV::DPcal_C( +std::pair, std::array,3>> +LRI_CV::DPcal_C_dC( const int it0, const int it1, const Abfs::Vector3_Order &R, - const bool flag_writable) + const std::map &flags) // "cal_dC", "writable_Cws", "writable_dCws" + "writable_Vws", "writable_dVws" { - auto transpose12 = [](const Tensor &c_in) -> Tensor - { - Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); - for(size_t i0=0; i0 Rm = -R; pthread_rwlock_rdlock(&this->rwlock_Cw); - const std::array, 2> - C_read = {Global_Func::find(this->Cws, it0, it1, R), - Global_Func::find(this->Cws, it1, it0, Rm)}; + const RI::Tensor C_read = RI::Global_Func::find(this->Cws, it0, it1, R); pthread_rwlock_unlock(&this->rwlock_Cw); + pthread_rwlock_rdlock(&this->rwlock_dCw); + const std::array,3> dC_read = RI::Global_Func::find(this->dCws, it0, it1, R); + pthread_rwlock_unlock(&this->rwlock_dCw); + const bool flag_finish_dC = (!flags.at("cal_dC")) || LRI_CV_Tools::exist(dC_read); - if(C_read[0]) + if(!C_read.empty() && flag_finish_dC) { - return C_read[0]; + return std::make_pair(C_read, dC_read); } else { if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) { - const Tensor - A = this->m_abfslcaos_lcaos.cal_overlap_matrix( - it0, it1, {0,0,0}, {0,0,0}, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B); - const size_t sa=A.shape[0], sl0=A.shape[1], sl1=A.shape[2]; - const Tensor V = DPcal_V( it0, it0, {0,0,0}, true); - const Tensor L = cal_I(V); - const Tensor C = Global_Func::convert(0.5) * (L * A.reshape({sa, sl0*sl1})).reshape({sa,sl0,sl1}); // Attention 0.5! - if(flag_writable) + const RI::Tensor A + = this->m_abfslcaos_lcaos.cal_overlap_matrix(it0, + it1, + {0, 0, 0}, + {0, 0, 0}, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B); + const RI::Tensor V = this->DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}}); + const RI::Tensor L = LRI_CV_Tools::cal_I(V); + + const RI::Tensor C = RI::Global_Func::convert(0.5) * LRI_CV_Tools::mul1(L,A); // Attention 0.5! + if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][{0,0,0}] = C; pthread_rwlock_unlock(&this->rwlock_Cw); } - return C; - } + + if(flag_finish_dC) + { + return std::make_pair(C, dC_read); + } + else + { + const std::vector sizes = {this->index_abfs[it0].count_size, + this->index_lcaos[it0].count_size, + this->index_lcaos[it0].count_size}; + const std::array, 3> dC( + {RI::Tensor({sizes}), RI::Tensor({sizes}), RI::Tensor({sizes})}); + if (flags.at("writable_dCws")) + { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][{0, 0, 0}] = dC; + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C, dC); + } + } // end if( (ModuleBase::Vector3(0,0,0)==R) && (it0==it1) ) else { - const std::array, 2> - A = {this->m_abfslcaos_lcaos.cal_overlap_matrix( - it0, it1, {0,0,0}, R, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1A2B), - this->m_abfslcaos_lcaos.cal_overlap_matrix( - it1, it0, {0,0,0}, Rm, - this->index_abfs, this->index_lcaos, this->index_lcaos, - Matrix_Orbs21::Matrix_Order::A1BA2)}; - const size_t sa0=A[0].shape[0], sa1=A[1].shape[0], sl0=A[0].shape[1], sl1=A[0].shape[2]; - - const std::vector>> - V = {{DPcal_V(it0, it0, {0,0,0}, true), - DPcal_V(it0, it1, R, false)}, - {DPcal_V(it1, it0, Rm, false), - DPcal_V(it1, it1, {0,0,0}, true)}}; - - const std::vector>> - L = cal_I(V); - - const std::array, 2> - C = {( L[0][0]*A[0].reshape({sa0,sl0*sl1}) + L[0][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa0,sl0,sl1}), - ( L[1][0]*A[0].reshape({sa0,sl0*sl1}) + L[1][1]*A[1].reshape({sa1,sl0*sl1}) ).reshape({sa1,sl0,sl1})}; - if(flag_writable) + const std::vector> A + = {this->m_abfslcaos_lcaos.cal_overlap_matrix(it0, + it1, + {0, 0, 0}, + R, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + this->m_abfslcaos_lcaos.cal_overlap_matrix(it1, + it0, + {0, 0, 0}, + Rm, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2)}; + + const std::vector>> + V = {{DPcal_V(it0, it0, {0,0,0}, {{"writable_Vws",true}}), + DPcal_V(it0, it1, R, flags)}, + {DPcal_V(it1, it0, Rm, flags), + DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}}; + + const std::vector>> + L = LRI_CV_Tools::cal_I(V); + + const std::vector> C = LRI_CV_Tools::mul2(L,A); + if(flags.at("writable_Cws")) { pthread_rwlock_wrlock(&this->rwlock_Cw); this->Cws[it0][it1][R] = C[0]; - this->Cws[it1][it0][Rm] = transpose12(C[1]); + this->Cws[it1][it0][Rm] = LRI_CV_Tools::transpose12(C[1]); pthread_rwlock_unlock(&this->rwlock_Cw); } - return C[0]; - } - } // end if(!C_read[0]) -} - - - -template -Tensor -LRI_CV::cal_I( const Tensor &m ) -{ - Inverse_Matrix I; - I.input(m); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output(); + if(flag_finish_dC) + { + return std::make_pair(C[0], dC_read); + } + else + { + const std::vector, 3>> dA + = {this->m_abfslcaos_lcaos.cal_grad_overlap_matrix(it0, + it1, + {0, 0, 0}, + R, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1A2B), + LRI_CV_Tools::negative( + this->m_abfslcaos_lcaos.cal_grad_overlap_matrix(it1, + it0, + {0, 0, 0}, + Rm, + this->index_abfs, + this->index_lcaos, + this->index_lcaos, + Matrix_Orbs21::Matrix_Order::A1BA2))}; + + const std::array, 3> dV_01 = DPcal_dV(it0, it1, R, flags); + const std::array, 3> dV_10 = LRI_CV_Tools::negative(DPcal_dV(it1, it0, Rm, flags)); + + std::array>, 3> // dC = L*(dA-dV*C) + dC_tmp = LRI_CV_Tools::mul2( + L, + LRI_CV_Tools::change_order(LRI_CV_Tools::minus( + dA, + std::vector, 3>>{LRI_CV_Tools::mul1(dV_01, C[1]), + LRI_CV_Tools::mul1(dV_10, C[0])}))); + const std::vector, 3>> dC = LRI_CV_Tools::change_order(std::move(dC_tmp)); + if (flags.at("writable_dCws")) + { + pthread_rwlock_wrlock(&this->rwlock_dCw); + this->dCws[it0][it1][R] = dC[0]; + this->dCws[it1][it0][Rm] = LRI_CV_Tools::negative(LRI_CV_Tools::transpose12(dC[1])); + pthread_rwlock_unlock(&this->rwlock_dCw); + } + return std::make_pair(C[0], dC[0]); + } // end else (!flag_finish_dC) + } // end else ( (ModuleBase::Vector3(0,0,0)!=R) || (it0!=it1) ) + } // end else (!(C_read && flag_finish_dC)) } -template -std::vector>> -LRI_CV::cal_I( const std::vector>> &ms ) -{ - Inverse_Matrix I; - I.input(ms); - I.cal_inverse( Inverse_Matrix::Method::potrf ); - return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); -} -#endif \ No newline at end of file +#endif diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h new file mode 100644 index 0000000000..f7d4b3c0f0 --- /dev/null +++ b/source/module_ri/LRI_CV_Tools.h @@ -0,0 +1,61 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_H +#define LRI_CV_TOOLS_H + +#include + +#include +#include +#include + +namespace LRI_CV_Tools +{ + template extern RI::Tensor cal_I( const RI::Tensor &m ); + template extern std::vector>> cal_I( const std::vector>> &ms ); + + template inline RI::Tensor transform_Rm(const RI::Tensor &V ); + template inline std::array,3> transform_Rm(const std::array,3> &dV); + + template inline bool exist(const T &V); + + template + extern Treturn mul1(const T1 &t1, const T2 &t2); + template + + extern Treturn mul2(const T1 &mat, const T2 &vec); + + //template + //std::array operator-(const std::array &v1, const std::array &v2); + //template + //std::vector operator-(const std::vector &v1, const std::vector &v2); + template + extern std::vector> minus( + const std::vector> &v1, + const std::vector> &v2); + + template + extern std::array negative(const std::array &v_in); + + template T transpose12(const T &c_in); + + template + extern std::array,N> + change_order(std::vector> &&ds_in); + template + std::vector> + change_order(std::array,N> &&ds_in); + template + extern std::array>,N> + change_order(std::vector>> &&ds_in); + template + extern std::array>,N> + change_order(std::map>> && ds_in); +} + +#include "LRI_CV_Tools.hpp" + +#endif \ No newline at end of file diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp new file mode 100644 index 0000000000..76f01d960d --- /dev/null +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -0,0 +1,240 @@ +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_HPP +#define LRI_CV_TOOLS_HPP + +#include "LRI_CV_Tools.h" +#include "Inverse_Matrix.h" + +template +RI::Tensor +LRI_CV_Tools::cal_I( const RI::Tensor &m ) +{ + Inverse_Matrix I; + I.input(m); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output(); +} + +template +std::vector>> +LRI_CV_Tools::cal_I( const std::vector>> &ms ) +{ + Inverse_Matrix I; + I.input(ms); + I.cal_inverse( Inverse_Matrix::Method::potrf ); + return I.output({ms[0][0].shape[0], ms[1][0].shape[0]}, {ms[0][0].shape[1], ms[0][1].shape[1]}); +} + +template +RI::Tensor LRI_CV_Tools::transform_Rm(const RI::Tensor &V) +{ + return V.transpose(); +} + +template +std::array,3> LRI_CV_Tools::transform_Rm(const std::array,3> &dV) +{ + return std::array,3>{-dV[0].transpose(), -dV[1].transpose(), -dV[2].transpose()}; +} + +template +bool LRI_CV_Tools::exist(const RI::Tensor &V) +{ + return !V.empty(); +} + +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; +} + + +template +RI::Tensor LRI_CV_Tools::mul1( + const RI::Tensor &t1, + const RI::Tensor &t2) +{ + const size_t sa0=t1.shape[0], sa1=t2.shape[0], sl0=t2.shape[1], sl1=t2.shape[2]; + return (t1 * t2.reshape({sa1,sl0*sl1})).reshape({sa0,sl0,sl1}); +} + +template +std::array LRI_CV_Tools::mul1( + const std::array &t1, + const T &t2) +{ + return std::array{ + mul1(t1[0],t2), mul1(t1[1],t2), mul1(t1[2],t2) }; +} +/* +template +std::array LRI_CV_Tools::mul1( + const T &t1, + const std::array &t2) +{ + return std::array{ + mul1(t1,t2[0]), mul1(t1,t2[1]), mul1(t1,t2[2]) }; +} +*/ + +template +std::vector> LRI_CV_Tools::mul2(const std::vector>> &mat, + const std::vector> &vec) +{ + const size_t sa0 = vec[0].shape[0], sa1 = vec[1].shape[0], sl0 = vec[0].shape[1], sl1 = vec[0].shape[2]; + const RI::Tensor vec0 = vec[0].reshape({sa0, sl0 * sl1}), vec1 = vec[1].reshape({sa1, sl0 * sl1}); + return std::vector>{(mat[0][0] * vec0 + mat[0][1] * vec1).reshape({sa0, sl0, sl1}), + (mat[1][0] * vec0 + mat[1][1] * vec1).reshape({sa1, sl0, sl1})}; +} + +/* +template +std::array LRI_CV_Tools::mul2( + const std::array &t1, + const T2 &t2) +{ + return std::array{ + mul2(t1[0],t2), mul2(t1[1],t2), mul2(t1[2],t2) }; +} +*/ + +template +std::array LRI_CV_Tools::mul2( + const T1 &t1, + const std::array &t2) +{ + return std::array{ + mul2(t1,t2[0]), mul2(t1,t2[1]), mul2(t1,t2[2]) }; +} + +/* +template +std::array LRI_CV_Tools::operator-(const std::array &v1, const std::array &v2) +{ + std::array v; + for(std::size_t i=0; i +std::vector LRI_CV_Tools::operator-(const std::vector &v1, const std::vector &v2) +{ + assert(v1.size()==v2.size()); + std::vector v(v1.size()); + for(std::size_t i=0; i +std::vector> LRI_CV_Tools::minus( + const std::vector> &v1, + const std::vector> &v2) +{ + assert(v1.size()==v2.size()); + std::vector> v(v1.size()); + for(std::size_t i=0; i +std::array LRI_CV_Tools::negative(const std::array &v_in) +{ + std::array v_out; + for(std::size_t i=0; i +RI::Tensor LRI_CV_Tools::transpose12(const RI::Tensor &c_in) +{ + RI::Tensor c_out({c_in.shape[0], c_in.shape[2], c_in.shape[1]}); + for(size_t i0=0; i0 +std::array LRI_CV_Tools::transpose12(const std::array &c_in) +{ + std::array c_out; + for(size_t i=0; i +std::array,N> +LRI_CV_Tools::change_order(std::vector> &&ds_in) +{ + std::array,N> ds; + for(int ix=0; ix +std::vector> +LRI_CV_Tools::change_order(std::array,N> &&ds_in) +{ + std::vector> ds(ds_in[0].size()); + for(int ix=0; ix +std::array>,N> +LRI_CV_Tools::change_order(std::vector>> &&ds_in) +{ + std::array>,N> ds; + for(int ix=0; ix +std::array>,N> +LRI_CV_Tools::change_order(std::map>> && ds_in) +{ + std::array>,N> ds; + for(auto &ds_A : ds_in) + for(auto &ds_B : ds_A.second) + for(int ix=0; ix<3; ++ix) + ds[ix][ds_A.first][ds_B.first] = std::move(ds_B.second[ix]); + return ds; +} + +#endif \ No newline at end of file diff --git a/source/module_ri/Matrix_Orbs11.h b/source/module_ri/Matrix_Orbs11.h index 52db7ddf97..04c2152567 100644 --- a/source/module_ri/Matrix_Orbs11.h +++ b/source/module_ri/Matrix_Orbs11.h @@ -43,7 +43,7 @@ class Matrix_Orbs11 enum class Matrix_Order{ AB, BA }; template - Tensor cal_overlap_matrix( + RI::Tensor cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 @@ -52,7 +52,7 @@ class Matrix_Orbs11 const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; template - std::array,3> cal_grad_overlap_matrix( + std::array,3> cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 diff --git a/source/module_ri/Matrix_Orbs11.hpp b/source/module_ri/Matrix_Orbs11.hpp index ae5dbb7295..3dfa469d74 100644 --- a/source/module_ri/Matrix_Orbs11.hpp +++ b/source/module_ri/Matrix_Orbs11.hpp @@ -11,7 +11,7 @@ #include "src_pw/global.h" template -Tensor Matrix_Orbs11::cal_overlap_matrix( +RI::Tensor Matrix_Orbs11::cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -20,13 +20,13 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - Tensor m; + RI::Tensor m; const size_t sizeA = index_A[TA].count_size; const size_t sizeB = index_B[TB].count_size; switch(matrix_order) { - case Matrix_Order::AB: m = Tensor({sizeA, sizeB}); break; - case Matrix_Order::BA: m = Tensor({sizeB, sizeA}); break; + case Matrix_Order::AB: m = RI::Tensor({sizeA, sizeB}); break; + case Matrix_Order::BA: m = RI::Tensor({sizeB, sizeA}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } @@ -65,7 +65,7 @@ Tensor Matrix_Orbs11::cal_overlap_matrix( } template -std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( +std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -74,15 +74,15 @@ std::array,3> Matrix_Orbs11::cal_grad_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - std::array,3> m; + std::array,3> m; const size_t sizeA = index_A[TA].count_size; const size_t sizeB = index_B[TB].count_size; for(int i=0; i({sizeA, sizeB}); break; - case Matrix_Order::BA: m[i] = Tensor({sizeB, sizeA}); break; + case Matrix_Order::AB: m[i] = RI::Tensor({sizeA, sizeB}); break; + case Matrix_Order::BA: m[i] = RI::Tensor({sizeB, sizeA}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/Matrix_Orbs21.h b/source/module_ri/Matrix_Orbs21.h index 1c8610b591..babe52fcac 100644 --- a/source/module_ri/Matrix_Orbs21.h +++ b/source/module_ri/Matrix_Orbs21.h @@ -44,7 +44,7 @@ class Matrix_Orbs21 enum class Matrix_Order{ A1A2B, A1BA2, A2A1B, A2BA1, BA1A2, BA2A1 }; template - Tensor cal_overlap_matrix( + RI::Tensor cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 @@ -54,7 +54,7 @@ class Matrix_Orbs21 const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const; template - std::array,3> cal_grad_overlap_matrix( + std::array,3> cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, // unit: ucell.lat0 diff --git a/source/module_ri/Matrix_Orbs21.hpp b/source/module_ri/Matrix_Orbs21.hpp index be9878343d..d947b017d5 100644 --- a/source/module_ri/Matrix_Orbs21.hpp +++ b/source/module_ri/Matrix_Orbs21.hpp @@ -11,7 +11,7 @@ #include "src_pw/global.h" template -Tensor Matrix_Orbs21::cal_overlap_matrix( +RI::Tensor Matrix_Orbs21::cal_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -21,18 +21,18 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - Tensor m; + RI::Tensor m; const size_t sizeA1 = index_A1[TA].count_size; const size_t sizeA2 = index_A2[TA].count_size; const size_t sizeB = index_B[TB].count_size; switch(matrix_order) { - case Matrix_Order::A1A2B: m = Tensor({sizeA1, sizeA2, sizeB}); break; - case Matrix_Order::A1BA2: m = Tensor({sizeA1, sizeB, sizeA2}); break; - case Matrix_Order::BA1A2: m = Tensor({sizeB, sizeA1, sizeA2}); break; - case Matrix_Order::BA2A1: m = Tensor({sizeB, sizeA2, sizeA1}); break; - case Matrix_Order::A2A1B: m = Tensor({sizeA2, sizeA1, sizeB}); break; - case Matrix_Order::A2BA1: m = Tensor({sizeA2, sizeB, sizeA1}); break; + case Matrix_Order::A1A2B: m = RI::Tensor({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m = RI::Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m = RI::Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m = RI::Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m = RI::Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m = RI::Tensor({sizeA2, sizeB, sizeA1}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } @@ -87,7 +87,7 @@ Tensor Matrix_Orbs21::cal_overlap_matrix( } template -std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( +std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( const size_t TA, const size_t TB, const ModuleBase::Vector3 &tauA, @@ -97,7 +97,7 @@ std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( const ModuleBase::Element_Basis_Index::IndexLNM &index_B, const Matrix_Order &matrix_order) const { - std::array,3> m; + std::array,3> m; const size_t sizeA1 = index_A1[TA].count_size; const size_t sizeA2 = index_A2[TA].count_size; const size_t sizeB = index_B[TB].count_size; @@ -105,12 +105,12 @@ std::array,3> Matrix_Orbs21::cal_grad_overlap_matrix( { switch(matrix_order) { - case Matrix_Order::A1A2B: m[i] = Tensor({sizeA1, sizeA2, sizeB}); break; - case Matrix_Order::A1BA2: m[i] = Tensor({sizeA1, sizeB, sizeA2}); break; - case Matrix_Order::BA1A2: m[i] = Tensor({sizeB, sizeA1, sizeA2}); break; - case Matrix_Order::BA2A1: m[i] = Tensor({sizeB, sizeA2, sizeA1}); break; - case Matrix_Order::A2A1B: m[i] = Tensor({sizeA2, sizeA1, sizeB}); break; - case Matrix_Order::A2BA1: m[i] = Tensor({sizeA2, sizeB, sizeA1}); break; + case Matrix_Order::A1A2B: m[i] = RI::Tensor({sizeA1, sizeA2, sizeB}); break; + case Matrix_Order::A1BA2: m[i] = RI::Tensor({sizeA1, sizeB, sizeA2}); break; + case Matrix_Order::BA1A2: m[i] = RI::Tensor({sizeB, sizeA1, sizeA2}); break; + case Matrix_Order::BA2A1: m[i] = RI::Tensor({sizeB, sizeA2, sizeA1}); break; + case Matrix_Order::A2A1B: m[i] = RI::Tensor({sizeA2, sizeA1, sizeB}); break; + case Matrix_Order::A2BA1: m[i] = RI::Tensor({sizeA2, sizeB, sizeA1}); break; default: throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/RI_2D_Comm.h b/source/module_ri/RI_2D_Comm.h index 22287da4a6..fe4438f0e5 100644 --- a/source/module_ri/RI_2D_Comm.h +++ b/source/module_ri/RI_2D_Comm.h @@ -27,7 +27,7 @@ namespace RI_2D_Comm //public: template - extern std::vector>>> + extern std::vector>>> split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv); // judge[is] = {s0, s1} @@ -37,8 +37,8 @@ namespace RI_2D_Comm template extern void add_Hexx( const int ik, - const double alpha, - const std::vector>>> &Hs, + const double alpha, + const std::vector>>> &Hs, const Parallel_Orbitals &pv, LCAO_Matrix &lm); diff --git a/source/module_ri/RI_2D_Comm.hpp b/source/module_ri/RI_2D_Comm.hpp index a30008e7fa..6ebf8db41c 100644 --- a/source/module_ri/RI_2D_Comm.hpp +++ b/source/module_ri/RI_2D_Comm.hpp @@ -20,7 +20,7 @@ template auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parallel_Orbitals &pv) --> std::vector>>> +-> std::vector>>> { ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); @@ -29,29 +29,29 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; const double SPIN_multiple = std::map{{1,0.5}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? - std::vector>>> mRs_a2D(GlobalV::NSPIN); + std::vector>>> mRs_a2D(GlobalV::NSPIN); for(int is_k=0; is_k ik_list = RI_2D_Comm::get_ik_list(is_k); for(const TC &cell : RI_Util::get_Born_von_Karmen_cells(period)) { - Tensor mR_2D; + RI::Tensor mR_2D; for(const int ik : ik_list) { using Tdata_m = typename Tmatrix::type; - Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); + RI::Tensor mk_2D = RI_Util::Matrix_to_Tensor(mks_2D[ik]); const Tdata_m frac = SPIN_multiple - * Global_Func::convert( std::exp( + * RI::Global_Func::convert( std::exp( - ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell)*GlobalC::ucell.latvec)))); - if(!mR_2D) - mR_2D = Global_Func::convert(mk_2D * frac); + if(mR_2D.empty()) + mR_2D = RI::Global_Func::convert(mk_2D * frac); else - mR_2D = mR_2D + Global_Func::convert(mk_2D * frac); + mR_2D = mR_2D + RI::Global_Func::convert(mk_2D * frac); } for(int iwt0_2D=0; iwt0_2D!=mR_2D.shape[0]; ++iwt0_2D) { - const int iwt0 = + const int iwt0 = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() ? pv.MatrixInfo.col_set[iwt0_2D] : pv.MatrixInfo.row_set[iwt0_2D]; @@ -60,7 +60,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int it0 = GlobalC::ucell.iat2it[iat0]; for(int iwt1_2D=0; iwt1_2D!=mR_2D.shape[1]; ++iwt1_2D) { - const int iwt1 = + const int iwt1 = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER() ? pv.MatrixInfo.row_set[iwt1_2D] : pv.MatrixInfo.col_set[iwt1_2D]; @@ -69,9 +69,9 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall const int it1 = GlobalC::ucell.iat2it[iat1]; const int is_b = RI_2D_Comm::get_is_block(is_k, is0_b, is1_b); - Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; - if(!mR_a2D) - mR_a2D = Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); + RI::Tensor &mR_a2D = mRs_a2D[is_b][iat0][{iat1,cell}]; + if(mR_a2D.empty()) + mR_a2D = RI::Tensor({static_cast(GlobalC::ucell.atoms[it0].nw), static_cast(GlobalC::ucell.atoms[it1].nw)}); mR_a2D(iw0_b,iw1_b) = mR_2D(iwt0_2D, iwt1_2D); } } @@ -85,8 +85,8 @@ auto RI_2D_Comm::split_m2D_ktoR(const std::vector &mks_2D, const Parall template void RI_2D_Comm::add_Hexx( const int ik, - const double alpha, - const std::vector>>> &Hs, + const double alpha, + const std::vector>>> &Hs, const Parallel_Orbitals &pv, LCAO_Matrix &lm) { @@ -107,7 +107,7 @@ void RI_2D_Comm::add_Hexx( const TC &cell1 = Hs_tmpB.first.second; const std::complex frac = alpha * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*GlobalC::ucell.latvec)) ); - const Tensor &H = Hs_tmpB.second; + const RI::Tensor &H = Hs_tmpB.second; for(size_t iw0_b=0; iw0_b(H(iw0_b, iw1_b)) * Global_Func::convert(frac), + RI::Global_Func::convert(H(iw0_b, iw1_b)) * RI::Global_Func::convert(frac), 'L', lm.Hloc.data()); else lm.set_HSk(iwt0, iwt1, - Global_Func::convert>(H(iw0_b, iw1_b)) * frac, + RI::Global_Func::convert>(H(iw0_b, iw1_b)) * frac, 'L', -1); } } @@ -145,7 +145,7 @@ RI_2D_Comm::get_iat_iw_is_block(const int iwt) case 4: return std::make_tuple(iat, iw/2, iw%2); default: - throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); + throw std::invalid_argument(std::string(__FILE__)+" line "+std::to_string(__LINE__)); } } diff --git a/source/module_ri/RI_Util.h b/source/module_ri/RI_Util.h index 0082da5cd3..22709da0f7 100644 --- a/source/module_ri/RI_Util.h +++ b/source/module_ri/RI_Util.h @@ -34,13 +34,13 @@ namespace RI_Util } template - Tensor + RI::Tensor Matrix_to_Tensor(const Tmatrix &m_old) { - Tensor m_new({static_cast(m_old.nr), static_cast(m_old.nc)}); + RI::Tensor m_new({static_cast(m_old.nr), static_cast(m_old.nc)}); for(int ir=0; ir(m_old(ir,ic)); + m_new(ir,ic) = RI::Global_Func::convert(m_old(ir,ic)); return m_new; } } diff --git a/source/module_ri/RI_Util.hpp b/source/module_ri/RI_Util.hpp index 4ddd92666b..ba7271aeda 100644 --- a/source/module_ri/RI_Util.hpp +++ b/source/module_ri/RI_Util.hpp @@ -21,7 +21,7 @@ namespace RI_Util std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) { - using namespace Array_Operator; + using namespace RI::Array_Operator; std::vector> Born_von_Karman_cells; for( int c=0; c{c} % Born_von_Karman_period ); @@ -32,7 +32,7 @@ namespace RI_Util std::vector> get_Born_von_Karmen_cells( const std::array &Born_von_Karman_period ) { - using namespace Array_Operator; + using namespace RI::Array_Operator; std::array sub_Born_von_Karman_period; for(int i=0; i std::vector> @@ -64,7 +64,7 @@ namespace RI_Util Born_von_Karman_cells.push_back( std::array{ix,iy,iz} % Born_von_Karman_period ); return Born_von_Karman_cells; } - */ + */ } #endif \ No newline at end of file diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp index 58674751fc..8c082b6e4c 100644 --- a/source/src_lcao/FORCE_STRESS.cpp +++ b/source/src_lcao/FORCE_STRESS.cpp @@ -233,6 +233,28 @@ void Force_Stress_LCAO::getForceStress( } } } + //Force contribution from exx +#ifdef __EXX + ModuleBase::matrix fexx; + switch (GlobalC::exx_info.info_global.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::SCAN0: + case Exx_Info::Hybrid_Type::HSE: + if(GlobalV::GAMMA_ONLY_LOCAL) + { + GlobalC::exx_lri_double.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.Fexx; + } + else + { + GlobalC::exx_lri_complex.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.Fexx; + } + break; + } +#endif //-------------------------------- //begin calculate and output force //-------------------------------- @@ -261,6 +283,18 @@ void Force_Stress_LCAO::getForceStress( { fcs(iat, i) += force_dftu(iat, i); } +#ifdef __EXX + // Force contribution from exx + switch (GlobalC::exx_info.info_global.hybrid_type) + { + case Exx_Info::Hybrid_Type::HF: + case Exx_Info::Hybrid_Type::PBE0: + case Exx_Info::Hybrid_Type::SCAN0: + case Exx_Info::Hybrid_Type::HSE: + fcs(iat,i) += fexx(iat,i); + break; + } +#endif //VDW force of vdwd2 or vdwd3 if(GlobalC::vdwd2_para.flag_vdwd2||GlobalC::vdwd3_para.flag_vdwd3) { diff --git a/source/src_lcao/LCAO_hamilt.h b/source/src_lcao/LCAO_hamilt.h index 2832113802..5cb2e81147 100644 --- a/source/src_lcao/LCAO_hamilt.h +++ b/source/src_lcao/LCAO_hamilt.h @@ -37,7 +37,7 @@ class LCAO_Hamilt void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold); #ifdef __EXX template void calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, - const std::vector< std::map>, Tensor>>> &Hexxs); + const std::vector< std::map>, RI::Tensor>>> &Hexxs); #endif void calculate_HSR_sparse(const int ¤t_spin, const double &sparse_threshold); void calculate_SR_sparse(const double &sparse_threshold); diff --git a/source/src_lcao/LCAO_hamilt.hpp b/source/src_lcao/LCAO_hamilt.hpp index 62439e5024..3d1fe61927 100644 --- a/source/src_lcao/LCAO_hamilt.hpp +++ b/source/src_lcao/LCAO_hamilt.hpp @@ -21,7 +21,7 @@ // Peize Lin add 2022.09.13 template void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double &sparse_threshold, - const std::vector< std::map>, Tensor>>> &Hexxs) + const std::vector< std::map>, RI::Tensor>>> &Hexxs) { ModuleBase::TITLE("LCAO_Hamilt","calculate_HR_exx_sparse"); ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse"); @@ -40,7 +40,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double { const int iat1 = HexxB.first.first; const Abfs::Vector3_Order R = ModuleBase::Vector3(HexxB.first.second); - const Tensor &Hexx = HexxB.second; + const RI::Tensor &Hexx = HexxB.second; for(size_t iw0=0; iw0LM->HR_sparse[current_spin][R][iwt0]; double &HR_sparse = HR_sparse_ptr[iwt1]; - HR_sparse += Global_Func::convert(frac * Hexx(iw0,iw1)); + HR_sparse += RI::Global_Func::convert(frac * Hexx(iw0,iw1)); if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } @@ -66,7 +66,7 @@ void LCAO_Hamilt::calculate_HR_exx_sparse(const int ¤t_spin, const double { auto &HR_sparse_ptr = this->LM->HR_soc_sparse[R][iwt0]; std::complex &HR_sparse = HR_sparse_ptr[iwt1]; - HR_sparse += Global_Func::convert>(frac * Hexx(iw0,iw1)); + HR_sparse += RI::Global_Func::convert>(frac * Hexx(iw0,iw1)); if(std::abs(HR_sparse) <= sparse_threshold) HR_sparse_ptr.erase(iwt1); } diff --git a/source/src_lcao/serialization_cereal.h b/source/src_lcao/serialization_cereal.h index e6c5a46f2b..ebb651d1ac 100644 --- a/source/src_lcao/serialization_cereal.h +++ b/source/src_lcao/serialization_cereal.h @@ -60,7 +60,7 @@ namespace Read_Txt_Input -#include "mpi.h" +#include #include namespace ModuleBase From 2c42336f259b357359aadef92d3e45e127a16665 Mon Sep 17 00:00:00 2001 From: ouqi0711 Date: Thu, 10 Nov 2022 16:29:54 +0800 Subject: [PATCH 34/40] fix the make compilation (#1494) * fixed the makefile compilation * undo the change to cmake --- source/Makefile | 10 ++++++++++ source/Makefile.Objects | 28 ++++++++++++++++++++++++++++ source/Makefile.vars | 17 ++++++++++++++--- source/src_pw/ABACUS-PW.x | Bin 4476184 -> 0 bytes 4 files changed, 52 insertions(+), 3 deletions(-) delete mode 100755 source/src_pw/ABACUS-PW.x diff --git a/source/Makefile b/source/Makefile index c5d9cf920a..53de70abbf 100644 --- a/source/Makefile +++ b/source/Makefile @@ -81,6 +81,8 @@ endif #========================== INCLUDES += -I${CEREAL_DIR}/include + + ##========================== ## CUDA needed ##========================== @@ -107,6 +109,14 @@ ifdef LIBXC_DIR LIBS += -L${LIBXC_LIB_DIR} -Wl,-rpath=${LIBXC_LIB_DIR} -lxc PWTAG += 'LIBXC_DIR=${LIBXC_DIR}' endif + +ifdef LIBRI_DIR + INCLUDES += -I${LIBRI_DIR}/include + INCLUDES += -I${LIBCOMM_DIR}/include + HONG += -DUSE_LIBRI + HONG += -D__EXX +endif + ifdef LIBTORCH_DIR ifdef LIBNPY_DIR LIBTORCH_INCLUDE_DIR = -I${LIBTORCH_DIR}/include -I${LIBTORCH_DIR}/include/torch/csrc/api/include diff --git a/source/Makefile.Objects b/source/Makefile.Objects index d80bb5f3a5..228b8a7681 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -37,6 +37,7 @@ VPATH=./src_global:\ ./src_pw:\ ./src_lcao:\ ./module_relaxation:\ +./module_ri:\ ./module_rpa:\ ./src_io:\ ./src_parallel:\ @@ -408,6 +409,33 @@ OBJS_RI_LCAO=abfs-vector3_order.o\ abfs.o\ conv_coulomb_pot.o\ conv_coulomb_pot_k.o\ + exx_abfs.o \ + exx_abfs-abfs_index.o \ + exx_abfs-dm.o \ + exx_abfs-inverse_matrix_double.o \ + exx_abfs-jle.o \ + exx_abfs-io.o \ + exx_abfs-construct_orbs.o \ + exx_abfs-matrix_orbs11.o \ + exx_abfs-matrix_orbs21.o \ + exx_abfs-matrix_orbs22.o \ + exx_abfs-matrix_lcaoslcaos_lcaoslcaos.o \ + exx_abfs-pca.o \ + exx_abfs-parallel-communicate-function.o \ + exx_abfs-parallel-communicate-dm3.o \ + exx_abfs-parallel-communicate-dm3-allreduce.o \ + exx_abfs-parallel-communicate-hexx.o \ + exx_abfs-parallel-communicate-hexx-allreduce2.o \ + exx_abfs-parallel-distribute-htime.o \ + exx_abfs-parallel-distribute-kmeans.o \ + exx_abfs-parallel-distribute-order.o \ + exx_abfs-util.o \ + exx_abfs-screen-schwarz.o \ + exx_abfs-screen-cauchy.o \ + exx_lcao.o \ + exx_opt_orb.o \ + exx_opt_orb-print.o \ + exx_lip.o\ OBJS_RI=Matrix_Orbs11.o\ Matrix_Orbs21.o\ diff --git a/source/Makefile.vars b/source/Makefile.vars index ea0cec90ab..1e5ab65ddc 100644 --- a/source/Makefile.vars +++ b/source/Makefile.vars @@ -21,11 +21,16 @@ CC = mpiicpc #------- FOR INTEL COMPILER ------------ -ELPA_DIR = /public/soft/elpa_21.05.002 -ELPA_INCLUDE_DIR = ${ELPA_DIR}/include/elpa-2021.05.002 +FFTW_DIR = /root/fftw-3.3.10 + +ELPA_DIR = /usr/local/include/elpa-2021.05.002 +ELPA_INCLUDE_DIR = ${ELPA_DIR}/elpa + +CEREAL_DIR = /usr/local/include/cereal + + # directory of elpa, which contains include and lib/libelpa.a -CEREAL_DIR = /public/soft/cereal # directory of cereal, which contains a include directory in it. #------- FOR GNU COMPILER --------------- @@ -48,6 +53,12 @@ CEREAL_DIR = /public/soft/cereal #------ OPTIONAL LIBS ----------- +LIBRI_DIR = /root/abacus-develop-libri1/deps/LibRI + +LIBCOMM_DIR = /root/abacus-develop-libri1/deps/LibComm + +LIBXC_DIR = /root/libxc-5.2.3 + # LIBTORCH_DIR = /usr/local # LIBNPY_DIR = /usr/local # add them to use DEEPKS diff --git a/source/src_pw/ABACUS-PW.x 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z+bcu7@{)G^D>vZw`tx6QUvw|&_<w`<e;(ZbD-J0B*y|s<1ML3oI`;Z^@!dZRkMGFg zE3e$^Pu%gmfBv)k*Ke(?{A2vUN4E3*zYYDwUVpZ&zuWcgczgbT?vCHmudV#_@8}Qq z`uSfhj{g<>m>&Nx@g8r{&cE_w{K7v!mj73{zQaH1{QnDl7#{!GkM-O3`lCM+9=)>i z=iIOM`mgbOc>GWPoqoYyKXc!=7dy^ge}WIf<Nv@NZ?Avvk?a3%a(wqc=#}jCAO6o@ zvrEgXUDw|HkN6?H{!jnSuggdFnp|Gy+K%Pxf5JZ=Z}Y$M6FuHuSO4^1;@AA2&;3vO z!+*w0c>L<W|84oeUO~|t{YmHVza+>1qhJ2(@_l=K)$(^H@7wyZlm55l_&+%K8}gC8 z{^I|zZ|ZA${r`)%|1ADFv9WT$|2O4}_rI;LKjfwf{@C^H^%wB)zl6{2_@5r@aX;PC zSNoow!hW~cU&8SmKRf<s?)aa%<G=a~cBH<37XP~Pt2mf@$Byq@=yf}9_4P+?`0O$4 zy0(t~EshPZ|NB>Z-0y$o&SM9<>)P@5`s>O4ugvtgl^^QsXLe)m_|M#{z5FJQ=eg`_ zpD)~T=lc4+e`ep**U#f$S61EiSCjWYbI1Q?@;;xHf9!R`9k1^e|L?ow)AQPK_RUu{ z$Nw#NeBZw4Uen`GYmWb~?)Za8j_=hR|JV9Des_-?KXJ#W&-t(1@xPPYu>ESU5AOKn zGAsXkpx6I?@_`*^Z~udu;}6_A{>;AUUen|Gdn_UJi!(d^_w<P0z}x=>8^zYG>90S9 p_igRzk^29Seq&R9_+P&gf0|zZ&(|FP_cve4@&7bAAo+FW{{x<QYis}j From eddfac6353d1ae520bd551586f1ea4676292d9f2 Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Sun, 13 Nov 2022 16:55:33 +0800 Subject: [PATCH 35/40] 1. move Exx_Abfs::Lmax to Exx_Info::Exx_Info_RI::abfs_Lmax --- source/module_esolver/esolver_ks_lcao.cpp | 3 ++- source/module_esolver/esolver_ks_lcao_elec.cpp | 1 - source/module_ri/Exx_LRI.hpp | 2 +- source/module_ri/Matrix_Orbs11.cpp | 5 ++--- source/module_ri/Matrix_Orbs21.cpp | 5 ++--- source/module_rpa/rpa.cpp | 2 +- source/module_xc/exx_info.h | 2 ++ source/src_io/cal_r_overlap_R.cpp | 2 +- source/src_io/unk_overlap_lcao.cpp | 2 +- source/src_lcao/run_md_lcao.cpp | 2 -- .../exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp | 2 +- source/src_ri/exx_abfs-matrix_orbs11.cpp | 4 ++-- source/src_ri/exx_abfs-matrix_orbs21.cpp | 4 ++-- source/src_ri/exx_abfs-matrix_orbs22.cpp | 2 +- source/src_ri/exx_abfs-pca.cpp | 8 ++++---- source/src_ri/exx_abfs.cpp | 18 +++++++++--------- source/src_ri/exx_abfs.h | 2 +- source/src_ri/exx_lcao.cpp | 6 ++---- source/src_ri/exx_opt_orb.cpp | 4 ++-- 19 files changed, 36 insertions(+), 40 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 32a1242ca2..f57d31e00e 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -116,6 +116,7 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell) case Exx_Info::Hybrid_Type::PBE0: case Exx_Info::Hybrid_Type::SCAN0: case Exx_Info::Hybrid_Type::HSE: + // GlobalC::exx_lcao.init(); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.init(MPI_COMM_WORLD); else @@ -297,7 +298,7 @@ void ESolver_KS_LCAO::Init_Basis_lcao(ORB_control& orb_con, Input& inp, UnitCell int Lmax = 0; #ifdef __EXX - Lmax = Exx_Abfs::Lmax; + Lmax = GlobalC::exx_info.info_ri.abfs_Lmax; #endif this->orb_con.set_orb_tables(GlobalV::ofs_running, GlobalC::UOT, diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index d45051075d..5e261b376e 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -12,7 +12,6 @@ #include "../src_io/istate_envelope.h" #include "src_lcao/ELEC_evolve.h" // -#include "../src_ri/exx_abfs.h" #include "../src_ri/exx_opt_orb.h" #include "../src_io/berryphase.h" #include "../src_io/to_wannier90.h" diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 8dcff7ddcb..b824377a99 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -75,7 +75,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in) } for( size_t T=0; T!=this->abfs.size(); ++T ) - Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast<int>(this->abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 ); this->cv.set_orbitals( this->lcaos, this->abfs, this->abfs_ccp, diff --git a/source/module_ri/Matrix_Orbs11.cpp b/source/module_ri/Matrix_Orbs11.cpp index 13d8f681ba..f5079f2075 100644 --- a/source/module_ri/Matrix_Orbs11.cpp +++ b/source/module_ri/Matrix_Orbs11.cpp @@ -5,7 +5,6 @@ #include "Matrix_Orbs11.h" -#include "src_ri/exx_abfs.h" // tmp. for Exx_Abfs::Lmax #include "src_pw/global.h" void Matrix_Orbs11::init( @@ -21,14 +20,14 @@ void Matrix_Orbs11::init( //========================================= this->MOT.allocate( GlobalC::ORB.get_ntype(), // number of atom types - std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + std::max( GlobalC::ORB.get_lmax(), GlobalC::exx_info.info_ri.abfs_Lmax ), // max L used to calculate overlap static_cast<int>(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table GlobalC::ORB.get_dR(), // delta R, for making radial table // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - this->MOT.init_Table_Spherical_Bessel (2, mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + this->MOT.init_Table_Spherical_Bessel (2, mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // this->MOT.init_OV_Tpair(); // for this->MOT.OV_L2plus1 // this->MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/source/module_ri/Matrix_Orbs21.cpp b/source/module_ri/Matrix_Orbs21.cpp index 190ebb9403..74a0040a00 100644 --- a/source/module_ri/Matrix_Orbs21.cpp +++ b/source/module_ri/Matrix_Orbs21.cpp @@ -5,7 +5,6 @@ #include "Matrix_Orbs21.h" -#include "src_ri/exx_abfs.h" // tmp. for Exx_Abfs::Lmax #include "src_pw/global.h" void Matrix_Orbs21::init( @@ -20,14 +19,14 @@ void Matrix_Orbs21::init( //========================================= this->MOT.allocate( GlobalC::ORB.get_ntype(), // number of atom types - std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + std::max( GlobalC::ORB.get_lmax(), GlobalC::exx_info.info_ri.abfs_Lmax ), // max L used to calculate overlap static_cast<int>(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table GlobalC::ORB.get_dR(), // delta R, for making radial table // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - this->MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + this->MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // this->MOT.init_OV_Tpair(); // for this->MOT.OV_L2plus1 // this->MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/source/module_rpa/rpa.cpp b/source/module_rpa/rpa.cpp index c77a8653b0..81e3ba2a62 100644 --- a/source/module_rpa/rpa.cpp +++ b/source/module_rpa/rpa.cpp @@ -330,7 +330,7 @@ void RPAExxLcao::exx_init() for (size_t T = 0; T != abfs.size(); ++T) { - Exx_Abfs::Lmax = std::max(Exx_Abfs::Lmax, static_cast<int>(abfs[T].size()) - 1); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max(GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size()) - 1); } const ModuleBase::Element_Basis_Index::Range &&range_lcaos = Exx_Abfs::Abfs_Index::construct_range(lcaos); diff --git a/source/module_xc/exx_info.h b/source/module_xc/exx_info.h index e045b57dad..b30f4b67a4 100644 --- a/source/module_xc/exx_info.h +++ b/source/module_xc/exx_info.h @@ -52,6 +52,8 @@ struct Exx_Info double ccp_rmesh_times = 10; double kmesh_times = 4; + int abfs_Lmax = 0; // tmp + Exx_Info_RI( const Exx_Info::Exx_Info_Global &info_global ) :hybrid_type(info_global.hybrid_type), hse_omega(info_global.hse_omega){} diff --git a/source/src_io/cal_r_overlap_R.cpp b/source/src_io/cal_r_overlap_R.cpp index 7e72d8c771..65a5bfe78a 100644 --- a/source/src_io/cal_r_overlap_R.cpp +++ b/source/src_io/cal_r_overlap_R.cpp @@ -23,7 +23,7 @@ void cal_r_overlap_R::initialize_orb_table() int Lmax = 0; int exx_lmax = 0; #ifdef __EXX - exx_lmax = Exx_Abfs::Lmax; + exx_lmax = GlobalC::exx_info.info_ri.abfs_Lmax; #endif MOT.init_Table_Spherical_Bessel(2, 3, Lmax_used, Lmax, exx_lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); diff --git a/source/src_io/unk_overlap_lcao.cpp b/source/src_io/unk_overlap_lcao.cpp index 3f04f2a04c..62d84f7260 100644 --- a/source/src_io/unk_overlap_lcao.cpp +++ b/source/src_io/unk_overlap_lcao.cpp @@ -71,7 +71,7 @@ void unkOverlap_lcao::init(std::complex<double>*** wfc_k_grid) int exx_lmax = 0; #ifdef __EXX - exx_lmax = Exx_Abfs::Lmax; + exx_lmax = GlobalC::exx_info.info_ri.abfs_Lmax; #endif MOT.init_Table_Spherical_Bessel(2, 3, Lmax_used, Lmax, exx_lmax, GlobalC::ORB, GlobalC::ucell.infoNL.Beta); diff --git a/source/src_lcao/run_md_lcao.cpp b/source/src_lcao/run_md_lcao.cpp index 53de4628bf..956e732807 100644 --- a/source/src_lcao/run_md_lcao.cpp +++ b/source/src_lcao/run_md_lcao.cpp @@ -10,8 +10,6 @@ #include "../src_io/cal_r_overlap_R.h" #include "../src_io/print_info.h" #include "../module_relaxation/variable_cell.h" // mohan add 2021-02-01 -#include "../src_ri/exx_abfs.h" -#include "../src_ri/exx_opt_orb.h" #include "../module_neighbor/sltk_atom_arrange.h" #include "../module_md/MD_func.h" #include "../module_md/FIRE.h" diff --git a/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp b/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp index d9ea925d1d..064d229b1e 100644 --- a/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp +++ b/source/src_ri/exx_abfs-matrix_lcaoslcaos_lcaoslcaos.cpp @@ -21,7 +21,7 @@ void Exx_Abfs::Matrix_Lcaoslcaos_Lcaoslcaos::init( // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/source/src_ri/exx_abfs-matrix_orbs11.cpp b/source/src_ri/exx_abfs-matrix_orbs11.cpp index 1a5b5a7eab..6731e00290 100644 --- a/source/src_ri/exx_abfs-matrix_orbs11.cpp +++ b/source/src_ri/exx_abfs-matrix_orbs11.cpp @@ -27,7 +27,7 @@ void Exx_Abfs::Matrix_Orbs11::init( //gettimeofday( &t_start, NULL); MOT.allocate( GlobalC::ORB.get_ntype(), // number of atom types - std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + std::max( GlobalC::ORB.get_lmax(), GlobalC::exx_info.info_ri.abfs_Lmax ), // max L used to calculate overlap static_cast<int>(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table GlobalC::ORB.get_dR(), // delta R, for making radial table @@ -36,7 +36,7 @@ void Exx_Abfs::Matrix_Orbs11::init( //ofs<<"TIME@Exx_Abfs::Matrix_Orbs11::init::MOT.allocate\t"<<time_during(t_start)<<std::endl; int Lmax_used, Lmax; //gettimeofday( &t_start, NULL); - MOT.init_Table_Spherical_Bessel (2, mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + MOT.init_Table_Spherical_Bessel (2, mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? //ofs<<"TIME@Exx_Abfs::Matrix_Orbs11::init::MOT.init_Table_Spherical_Bessel\t"<<time_during(t_start)<<std::endl; diff --git a/source/src_ri/exx_abfs-matrix_orbs21.cpp b/source/src_ri/exx_abfs-matrix_orbs21.cpp index de16161d69..c1aa546623 100644 --- a/source/src_ri/exx_abfs-matrix_orbs21.cpp +++ b/source/src_ri/exx_abfs-matrix_orbs21.cpp @@ -28,7 +28,7 @@ void Exx_Abfs::Matrix_Orbs21::init( //gettimeofday( &t_start, NULL); MOT.allocate( GlobalC::ORB.get_ntype(), // number of atom types - std::max( GlobalC::ORB.get_lmax(), Exx_Abfs::Lmax ), // max L used to calculate overlap + std::max( GlobalC::ORB.get_lmax(), GlobalC::exx_info.info_ri.abfs_Lmax ), // max L used to calculate overlap static_cast<int>(GlobalC::ORB.get_kmesh() * kmesh_times) | 1, // kpoints, for integration in k space GlobalC::ORB.get_Rmax() * rmesh_times, // max value of radial table GlobalC::ORB.get_dR(), // delta R, for making radial table @@ -37,7 +37,7 @@ void Exx_Abfs::Matrix_Orbs21::init( //ofs<<"TIME@Exx_Abfs::Matrix_Orbs21::init::MOT.allocate\t"<<time_during(t_start)<<std::endl; int Lmax_used, Lmax; //gettimeofday( &t_start, NULL); - MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + MOT.init_Table_Spherical_Bessel (3,mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? //ofs<<"TIME@Exx_Abfs::Matrix_Orbs21::init::MOT.init_Table_Spherical_Bessel\t"<<time_during(t_start)<<std::endl; diff --git a/source/src_ri/exx_abfs-matrix_orbs22.cpp b/source/src_ri/exx_abfs-matrix_orbs22.cpp index e3c268d5e1..d20bc7cebb 100644 --- a/source/src_ri/exx_abfs-matrix_orbs22.cpp +++ b/source/src_ri/exx_abfs-matrix_orbs22.cpp @@ -32,7 +32,7 @@ gettimeofday( &t_start, NULL); // GlobalC::ORB.get_dk() / kmesh_times); // delta k, for integration in k space GlobalC::ORB.get_dk()); // Peize Lin change 2017-04-16 int Lmax_used, Lmax; - MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, Exx_Abfs::Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); + MOT.init_Table_Spherical_Bessel (4,mode, Lmax_used, Lmax, GlobalC::exx_info.info_ri.abfs_Lmax,GlobalC::ORB, GlobalC::ucell.infoNL.Beta); // MOT.init_OV_Tpair(); // for MOT.OV_L2plus1 // MOT.Destroy_Table_Spherical_Bessel (Lmax_used); // why? diff --git a/source/src_ri/exx_abfs-pca.cpp b/source/src_ri/exx_abfs-pca.cpp index 0a69c765f0..db91ba0a10 100644 --- a/source/src_ri/exx_abfs-pca.cpp +++ b/source/src_ri/exx_abfs-pca.cpp @@ -38,10 +38,10 @@ timeval t_start; ofs<<range_lcaos<<std::endl; ofs<<range_abfs<<std::endl; - const int Lmax_bak = Exx_Abfs::Lmax; - Exx_Abfs::Lmax = std::numeric_limits<int>::min(); + const int Lmax_bak = GlobalC::exx_info.info_ri.abfs_Lmax; + GlobalC::exx_info.info_ri.abfs_Lmax = std::numeric_limits<int>::min(); for( size_t T=0; T!=abfs.size(); ++T ) - Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); Exx_Abfs::Matrix_Orbs21 m_abfslcaos_lcaos; //gettimeofday( &t_start, NULL); @@ -58,7 +58,7 @@ ofs<<range_abfs<<std::endl; m_abfslcaos_lcaos.init_radial_table(delta_R); //ofs<<"TIME@m_abfslcaos_lcaos.init_radial_table\t"<<time_during(t_start)<<std::endl; - Exx_Abfs::Lmax = Lmax_bak; + GlobalC::exx_info.info_ri.abfs_Lmax = Lmax_bak; std::vector<std::vector<std::pair<std::vector<double>,ModuleBase::matrix>>> eig(abfs.size()); for( size_t T=0; T!=abfs.size(); ++T ) diff --git a/source/src_ri/exx_abfs.cpp b/source/src_ri/exx_abfs.cpp index 995ad78e1d..6619711ba4 100644 --- a/source/src_ri/exx_abfs.cpp +++ b/source/src_ri/exx_abfs.cpp @@ -23,7 +23,7 @@ #include "../src_pw/global.h" #include<sys/time.h> // Peize Lin test -int Exx_Abfs::Lmax = 0; // Peize Lin test +//int Exx_Abfs::Lmax = 0; // Peize Lin test void Exx_Abfs::test_all() const { @@ -44,7 +44,7 @@ void Exx_Abfs::test_all() const &&abfs = Construct_Orbs::abfs_same_atom( lcaos, 1 ); for( size_t T=0; T!=abfs.size(); ++T ) - Lmax = std::max( Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); const ModuleBase::Element_Basis_Index::Range &&range_abfs = Abfs_Index::construct_range( abfs ); @@ -72,7 +72,7 @@ void Exx_Abfs::test_all() const &&abfs = Construct_Orbs::abfs_same_atom( lcaos, 1 ); for( size_t T=0; T!=abfs.size(); ++T ) - Lmax = std::max( Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); const ModuleBase::Element_Basis_Index::Range &&range_abfs = Abfs_Index::construct_range( abfs ); @@ -125,11 +125,11 @@ std::cout<<"A1"<<std::endl; // const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> // &&abfs_same_atom = Construct_Orbs::abfs_same_atom( GlobalC::ORB ); - Exx_Abfs::Lmax = Jle::Lmax; + GlobalC::exx_info.info_ri.abfs_Lmax = Jle::Lmax; // for( size_t T=0; T!=abfs_same_atom.size(); ++T ) -// Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast<int>(abfs_same_atom[T].size()) ); +// GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs_same_atom[T].size()) ); -std::cout<<Exx_Abfs::Lmax<<std::endl; +std::cout<<GlobalC::exx_info.info_ri.abfs_Lmax<<std::endl; /* // Peize Lin test @@ -333,9 +333,9 @@ throw exception(); &abfs = abfs_same_atom; for( size_t T=0; T!=abfs.size(); ++T ) - this->Lmax = std::max( this->Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); -std::cout<<Exx_Abfs::Lmax<<std::endl; +std::cout<<GlobalC::exx_info.info_ri.abfs_Lmax<<std::endl; // Peize Lin test auto ofs_N_orbital = [&]() @@ -514,7 +514,7 @@ std::cout<<"A4"<<std::endl; Conv_Coulomb_Pot::cal_orbs_ccp( abfs, abfs_ccp, this->rmesh_times, 1 ); for( size_t T=0; T!=abfs.size(); ++T ) - this->Lmax = std::max( this->Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); std::cout<<"B"<<std::endl; diff --git a/source/src_ri/exx_abfs.h b/source/src_ri/exx_abfs.h index 9a37a43f8b..2c367efca1 100644 --- a/source/src_ri/exx_abfs.h +++ b/source/src_ri/exx_abfs.h @@ -46,7 +46,7 @@ class Exx_Abfs int rmesh_times = 5; // Peize Lin test int kmesh_times = 1; // Peize Lin test - static int Lmax; // Peize Lin test +// static int Lmax; // Peize Lin test public: diff --git a/source/src_ri/exx_lcao.cpp b/source/src_ri/exx_lcao.cpp index 4a90aeb822..73f76eff13 100644 --- a/source/src_ri/exx_lcao.cpp +++ b/source/src_ri/exx_lcao.cpp @@ -690,11 +690,9 @@ ofs_mpi<<"TIME@ Conv_Coulomb_Pot_K::cal_orbs_ccp\t"<<time_during(t_start)<<std:: #endif for( size_t T=0; T!=abfs.size(); ++T ) - { - Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast<int>(abfs[T].size())-1 ); - } + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); -ofs_mpi<<"Exx_Abfs::Lmax:\t"<<Exx_Abfs::Lmax<<std::endl; +ofs_mpi<<"GlobalC::exx_info.info_ri.abfs_Lmax:\t"<<GlobalC::exx_info.info_ri.abfs_Lmax<<std::endl; const ModuleBase::Element_Basis_Index::Range &&range_lcaos = Exx_Abfs::Abfs_Index::construct_range( lcaos ); diff --git a/source/src_ri/exx_opt_orb.cpp b/source/src_ri/exx_opt_orb.cpp index 3b10b5c4d7..6569562d80 100644 --- a/source/src_ri/exx_opt_orb.cpp +++ b/source/src_ri/exx_opt_orb.cpp @@ -34,9 +34,9 @@ ofs_mpi<<"memory:\t"<<get_memory(10)<<std::endl; ofs_mpi<<"memory:\t"<<get_memory(10)<<std::endl; - Exx_Abfs::Lmax = Exx_Abfs::Jle::Lmax; + GlobalC::exx_info.info_ri.abfs_Lmax = Exx_Abfs::Jle::Lmax; for( size_t T=0; T!=abfs.size(); ++T ) - Exx_Abfs::Lmax = std::max( Exx_Abfs::Lmax, static_cast<int>(abfs[T].size())-1 ); + GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(abfs[T].size())-1 ); const ModuleBase::Element_Basis_Index::Range range_lcaos = Exx_Abfs::Abfs_Index::construct_range( lcaos ); const ModuleBase::Element_Basis_Index::IndexLNM index_lcaos = ModuleBase::Element_Basis_Index::construct_index( range_lcaos ); From fb1f11ab7f02b74b1d94bdad6599628aee94d688 Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Sun, 13 Nov 2022 19:00:48 +0800 Subject: [PATCH 36/40] 1. update output of LRI --- source/module_ri/Exx_LRI.hpp | 1 + source/src_ri/exx_abfs-construct_orbs.cpp | 31 +++++++++++++++++++---- source/src_ri/exx_abfs-construct_orbs.h | 6 ++++- source/src_ri/exx_abfs-matrix_orbs21.cpp | 20 +++++++-------- source/src_ri/exx_abfs-pca.cpp | 14 +++++----- 5 files changed, 49 insertions(+), 23 deletions(-) diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index b824377a99..013fcabbcb 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -62,6 +62,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in) this->abfs = abfs_same_atom; else this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); + Exx_Abfs::Construct_Orbs::print_orbs_size(this->abfs, GlobalV::ofs_running); switch(this->info.hybrid_type) { diff --git a/source/src_ri/exx_abfs-construct_orbs.cpp b/source/src_ri/exx_abfs-construct_orbs.cpp index 074d9ed335..c2b4dcca64 100644 --- a/source/src_ri/exx_abfs-construct_orbs.cpp +++ b/source/src_ri/exx_abfs-construct_orbs.cpp @@ -274,7 +274,7 @@ std::vector<std::vector<std::vector<std::vector<double>>>> Exx_Abfs::Construct_O const double kmesh_times_mot, const double times_threshold ) { -std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); +//std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); if(times_threshold>1) return std::vector<std::vector<std::vector<std::vector<double>>>>(abfs.size()); @@ -289,13 +289,13 @@ std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalF for( size_t L=0; L!=eig[T].size(); ++L ) for( size_t M=0; M!=eig[T][L].first.size(); ++M ) { -ofs<<T<<"\t"<<L<<"\t"<<M<<"\t"<<eig[T][L].first[M]<<std::endl; +//ofs<<T<<"\t"<<L<<"\t"<<M<<"\t"<<eig[T][L].first[M]<<std::endl; eig_value_max = std::max( eig_value_max, eig[T][L].first[M] ); } const double eig_value_threshold = eig_value_max * times_threshold; -ofs<<"eig_value_max:\t"<<eig_value_max<<std::endl; -ofs<<"eig_value_threshold:\t"<<eig_value_threshold<<std::endl; +//ofs<<"eig_value_max:\t"<<eig_value_max<<std::endl; +//ofs<<"eig_value_threshold:\t"<<eig_value_threshold<<std::endl; if(eig_value_max) { @@ -330,7 +330,7 @@ ofs<<"eig_value_threshold:\t"<<eig_value_threshold<<std::endl; } } } -ofs.close(); +//ofs.close(); return psis_new; } @@ -478,3 +478,24 @@ inline const Numerical_Orbital_Lm &Exx_Abfs::Construct_Orbs::get_orbital( return orbs[T][L][N]; } */ + +void Exx_Abfs::Construct_Orbs::print_orbs_size( + const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs, + std::ostream &os) +{ + os<<" Auxiliary basis functions"<<std::endl; + const std::vector<char> L_labels = {'s', 'p', 'd'}; + for(std::size_t T=0; T<orbs.size(); ++T) + { + os<<"\t\t"<<GlobalC::ucell.atoms[T].label<<"\t\t"; + for(std::size_t L=0; L<orbs[T].size(); ++L) + { + const char L_label = + L < L_labels.size() + ? L_labels[L] + : 'f' + (L-L_labels.size()); + os<<orbs[T][L].size()<<" "<<L_label<<"\t\t"; + } + os<<std::endl; + } +} \ No newline at end of file diff --git a/source/src_ri/exx_abfs-construct_orbs.h b/source/src_ri/exx_abfs-construct_orbs.h index ed078d0297..6a9ddac9f6 100644 --- a/source/src_ri/exx_abfs-construct_orbs.h +++ b/source/src_ri/exx_abfs-construct_orbs.h @@ -6,7 +6,7 @@ #include <limits> #include "../module_orbital/ORB_atomic_lm.h" -class LCAO_Orbitals; + class LCAO_Orbitals; class Exx_Abfs::Construct_Orbs { @@ -26,6 +26,10 @@ class Exx_Abfs::Construct_Orbs static std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orth_orbs( const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs, const double norm_threshold=std::numeric_limits<double>::min() ); + + static void print_orbs_size( + const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> &orbs, + std::ostream &os); private: static std::vector<std::vector<std::vector<std::vector<double>>>> psi_mult_psi( diff --git a/source/src_ri/exx_abfs-matrix_orbs21.cpp b/source/src_ri/exx_abfs-matrix_orbs21.cpp index c1aa546623..4964be2dd3 100644 --- a/source/src_ri/exx_abfs-matrix_orbs21.cpp +++ b/source/src_ri/exx_abfs-matrix_orbs21.cpp @@ -146,9 +146,9 @@ void Exx_Abfs::Matrix_Orbs21::init_radial_table() void Exx_Abfs::Matrix_Orbs21::init_radial_table( const std::map<size_t,std::map<size_t,std::set<double>>> &Rs ) { -std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); -timeval t_start; -gettimeofday(&t_start, NULL); +//std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); +//timeval t_start; +//gettimeofday(&t_start, NULL); ModuleBase::TITLE("Exx_Abfs::Matrix_Orbs21","init_radial_table_Rs"); @@ -158,8 +158,8 @@ gettimeofday(&t_start, NULL); if( auto* const center2_orb21_sAB = static_cast<std::map<int,std::map<size_t,std::map<int,std::map<size_t,std::map<int,std::map<size_t,Center2_Orb::Orb21>>>>>>*const>( ModuleBase::GlobalFunc::MAP_EXIST(center2_orb21_s, RsA.first, RsB.first)) ) { -timeval t_small; -gettimeofday(&t_small, NULL); +//timeval t_small; +//gettimeofday(&t_small, NULL); std::set<size_t> radials; for( const double &R : RsB.second ) { @@ -168,8 +168,8 @@ gettimeofday(&t_small, NULL); for( size_t i=0; i!=4; ++i ) radials.insert(iq+i); } -ofs<<"\t"<<RsA.first<<"\t"<<RsB.first<<"\t"<<time_during(t_small)<<"\t"<<flush; -gettimeofday(&t_small, NULL); +//ofs<<"\t"<<RsA.first<<"\t"<<RsB.first<<"\t"<<time_during(t_small)<<"\t"<<flush; +//gettimeofday(&t_small, NULL); for( auto &coC : *center2_orb21_sAB ) for( auto &coD : coC.second ) for( auto &coE : coD.second ) @@ -177,11 +177,11 @@ gettimeofday(&t_small, NULL); for( auto &coG : coF.second ) for( auto &coH : coG.second ) coH.second.init_radial_table(radials); -ofs<<time_during(t_small)<<std::endl; +//ofs<<time_during(t_small)<<std::endl; } } -ofs<<"TIME@Exx_Abfs::Matrix_Orbs21::init_radial_table_Rs\t"<<time_during(t_start)<<std::endl; -ofs.close(); +//ofs<<"TIME@Exx_Abfs::Matrix_Orbs21::init_radial_table_Rs\t"<<time_during(t_start)<<std::endl; +//ofs.close(); } /* diff --git a/source/src_ri/exx_abfs-pca.cpp b/source/src_ri/exx_abfs-pca.cpp index db91ba0a10..aeeaacc32f 100644 --- a/source/src_ri/exx_abfs-pca.cpp +++ b/source/src_ri/exx_abfs-pca.cpp @@ -22,8 +22,8 @@ std::vector<std::vector<std::pair<std::vector<double>,ModuleBase::matrix>>> Exx_ const double kmesh_times ) { ModuleBase::TITLE("Exx_Abfs::PCA::cal_PCA"); -std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); -timeval t_start; +//std::ofstream ofs(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::GlobalFunc::TO_STRING(GlobalV::MY_RANK),std::ofstream::app); +//timeval t_start; const ModuleBase::Element_Basis_Index::Range && range_lcaos = Exx_Abfs::Abfs_Index::construct_range( lcaos ); @@ -35,8 +35,8 @@ timeval t_start; const ModuleBase::Element_Basis_Index::IndexLNM && index_abfs = ModuleBase::Element_Basis_Index::construct_index( range_abfs ); -ofs<<range_lcaos<<std::endl; -ofs<<range_abfs<<std::endl; +//ofs<<range_lcaos<<std::endl; +//ofs<<range_abfs<<std::endl; const int Lmax_bak = GlobalC::exx_info.info_ri.abfs_Lmax; GlobalC::exx_info.info_ri.abfs_Lmax = std::numeric_limits<int>::min(); @@ -88,9 +88,9 @@ ofs<<range_abfs<<std::endl; std::vector<double> eig_value(mm.nr); int info; -gettimeofday( &t_start, NULL); +//gettimeofday( &t_start, NULL); LapackConnector::dsyev( 'V', 'U', mm, ModuleBase::GlobalFunc::VECTOR_TO_PTR(eig_value), info ); -ofs<<"TIME@LapackConnector::dsyev\t"<<time_during(t_start)<<std::endl; +//ofs<<"TIME@LapackConnector::dsyev\t"<<time_during(t_start)<<std::endl; if( info ) { std::cout<<std::endl<<"info_dsyev = "<<info<<std::endl; @@ -105,7 +105,7 @@ ofs<<"TIME@LapackConnector::dsyev\t"<<time_during(t_start)<<std::endl; //ofs<<"mm:"<<std::endl<<mm<<std::endl; } } -ofs.close(); +//ofs.close(); return eig; } From d3912da9896590e6cc5e2c3af982ce8967ab77cb Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Mon, 14 Nov 2022 23:20:18 +0800 Subject: [PATCH 37/40] 1. update Exx_Info 2. update exx INPUT in Input::Default_2() --- source/input.cpp | 31 +++++++-- source/input.h | 4 +- source/input_conv.cpp | 31 ++++----- source/module_cell/read_atoms.cpp | 5 +- source/module_esolver/esolver_ks_lcao.cpp | 37 ++++------- .../module_esolver/esolver_ks_lcao_elec.cpp | 50 ++++++-------- source/module_hamilt/ks_lcao/op_exx_lcao.cpp | 16 ++--- source/module_ri/Exx_LRI.hpp | 24 ++++--- source/module_rpa/rpa.cpp | 37 +++++------ source/module_rpa/rpa.h | 2 +- source/module_xc/exx_info.h | 16 ++--- source/src_lcao/FORCE_STRESS.cpp | 36 ++++------ source/src_lcao/LCAO_hamilt.cpp | 65 ++----------------- source/src_pw/electrons.cu | 5 +- source/src_pw/electrons_hip.cpp | 5 +- source/src_pw/energy.cpp | 8 +-- source/src_pw/hamilt_pw.cu | 17 +---- source/src_pw/hamilt_pw_hip.cpp | 15 +---- source/src_pw/hamilt_pw_old.cpp | 17 +---- source/src_ri/exx_abfs-jle.cpp | 1 + source/src_ri/exx_abfs-jle.h | 1 + source/src_ri/exx_lcao.cpp | 22 +++---- source/src_ri/exx_lcao.h | 3 +- source/src_ri/exx_lip.cpp | 22 +++---- source/src_ri/exx_opt_orb.cpp | 6 +- 25 files changed, 177 insertions(+), 299 deletions(-) diff --git a/source/input.cpp b/source/input.cpp index ca25f05126..15ea270c3d 100644 --- a/source/input.cpp +++ b/source/input.cpp @@ -349,7 +349,7 @@ void Input::Default(void) // exx //Peize Lin add 2018-06-20 //---------------------------------------------------------- - exx_hybrid_alpha = 0.25; + exx_hybrid_alpha = "default"; exx_hse_omega = 0.11; exx_separate_loop = true; @@ -364,7 +364,7 @@ void Input::Default(void) exx_schwarz_threshold = 0; exx_cauchy_threshold = 0; exx_ccp_threshold = 1E-8; - exx_ccp_rmesh_times = 10; + exx_ccp_rmesh_times = "default"; exx_distribute_type = "htime"; @@ -2083,6 +2083,21 @@ void Input::Default_2(void) // jiyy add 2019-08-04 if(of_wt_rho0 != 0) of_hold_rho0 = true; // sunliang add 2022-06-17 if(!of_full_pw) of_full_pw_dim = 0; // sunliang add 2022-08-31 if(of_kinetic != "wt") of_read_kernel = false; // sunliang add 2022-09-12 + + if (exx_hybrid_alpha == "default") + { + if (dft_functional == "hf") + exx_hybrid_alpha = "1"; + else if (dft_functional == "pbe0" || dft_functional == "hse" || dft_functional == "scan0") + exx_hybrid_alpha = "0.25"; + } + if (exx_ccp_rmesh_times == "default") + { + if (dft_functional == "hf" || dft_functional == "pbe0" || dft_functional == "scan0") + exx_ccp_rmesh_times = "10"; + else if (dft_functional == "hse") + exx_ccp_rmesh_times = "1.5"; + } } #ifdef __MPI void Input::Bcast() @@ -2364,7 +2379,7 @@ void Input::Bcast() Parallel_Common::bcast_int(out_mul); // qifeng add 2019/9/10 // Peize Lin add 2018-06-20 - Parallel_Common::bcast_double(exx_hybrid_alpha); + Parallel_Common::bcast_string(exx_hybrid_alpha); Parallel_Common::bcast_double(exx_hse_omega); Parallel_Common::bcast_bool(exx_separate_loop); Parallel_Common::bcast_int(exx_hybrid_step); @@ -2376,7 +2391,7 @@ void Input::Bcast() Parallel_Common::bcast_double(exx_schwarz_threshold); Parallel_Common::bcast_double(exx_cauchy_threshold); Parallel_Common::bcast_double(exx_ccp_threshold); - Parallel_Common::bcast_double(exx_ccp_rmesh_times); + Parallel_Common::bcast_string(exx_ccp_rmesh_times); Parallel_Common::bcast_string(exx_distribute_type); Parallel_Common::bcast_int(exx_opt_orb_lmax); Parallel_Common::bcast_double(exx_opt_orb_ecut); @@ -3021,15 +3036,17 @@ void Input::Check(void) if (dft_functional == "hf" || dft_functional == "pbe0" || dft_functional == "hse" || dft_functional == "scan0") { - if (exx_hybrid_alpha < 0 || exx_hybrid_alpha > 1) + const double exx_hybrid_alpha_value = std::stod(exx_hybrid_alpha); + if (exx_hybrid_alpha_value < 0 || exx_hybrid_alpha_value > 1) { - ModuleBase::WARNING_QUIT("INPUT", "must 0 < exx_hybrid_alpha < 1"); + ModuleBase::WARNING_QUIT("INPUT", "must 0 <= exx_hybrid_alpha <= 1"); } if (exx_hybrid_step <= 0) { ModuleBase::WARNING_QUIT("INPUT", "must exx_hybrid_step > 0"); } - if (exx_ccp_rmesh_times < 1) + const double exx_ccp_rmesh_times_value = std::stod(exx_ccp_rmesh_times); + if (exx_ccp_rmesh_times_value < 1) { ModuleBase::WARNING_QUIT("INPUT", "must exx_ccp_rmesh_times >= 1"); } diff --git a/source/input.h b/source/input.h index 83d7d35f7f..a39b9eb415 100644 --- a/source/input.h +++ b/source/input.h @@ -330,7 +330,7 @@ class Input // exx // Peize Lin add 2018-06-20 //========================================================== - double exx_hybrid_alpha; + std::string exx_hybrid_alpha; double exx_hse_omega; bool exx_separate_loop; // 0 or 1 @@ -345,7 +345,7 @@ class Input double exx_schwarz_threshold; double exx_cauchy_threshold; double exx_ccp_threshold; - double exx_ccp_rmesh_times; + std::string exx_ccp_rmesh_times; std::string exx_distribute_type; diff --git a/source/input_conv.cpp b/source/input_conv.cpp index 0e361c9d4c..d758f9effd 100644 --- a/source/input_conv.cpp +++ b/source/input_conv.cpp @@ -360,36 +360,33 @@ void Input_Conv::Convert(void) #ifdef __EXX #ifdef __LCAO - if (INPUT.dft_functional == "hf") + if (INPUT.dft_functional == "hf" || + INPUT.dft_functional == "pbe0" || + INPUT.dft_functional == "scan0" ) { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::HF; - } - else if (INPUT.dft_functional == "pbe0") - { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::PBE0; - } - else if (INPUT.dft_functional == "scan0") - { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::SCAN0; + GlobalC::exx_info.info_global.cal_exx = true; + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; } else if (INPUT.dft_functional == "hse") { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::HSE; + GlobalC::exx_info.info_global.cal_exx = true; + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hse; } else if (INPUT.dft_functional == "opt_orb") { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::Generate_Matrix; + GlobalC::exx_info.info_global.cal_exx = false; + Exx_Abfs::Jle::generate_matrix = true; } else { - GlobalC::exx_info.info_global.hybrid_type = Exx_Info::Hybrid_Type::No; + GlobalC::exx_info.info_global.cal_exx = false; } - if (GlobalC::exx_info.info_global.hybrid_type != Exx_Info::Hybrid_Type::No) + if (GlobalC::exx_info.info_global.cal_exx || Exx_Abfs::Jle::generate_matrix) { //EXX case, convert all EXX related variables - GlobalC::exx_info.info_global.hybrid_alpha = INPUT.exx_hybrid_alpha; - XC_Functional::get_hybrid_alpha(INPUT.exx_hybrid_alpha); + GlobalC::exx_info.info_global.hybrid_alpha = std::stod(INPUT.exx_hybrid_alpha); + XC_Functional::get_hybrid_alpha(std::stod(INPUT.exx_hybrid_alpha)); GlobalC::exx_info.info_global.hse_omega = INPUT.exx_hse_omega; GlobalC::exx_info.info_global.separate_loop = INPUT.exx_separate_loop; GlobalC::exx_info.info_global.hybrid_step = INPUT.exx_hybrid_step; @@ -401,7 +398,7 @@ void Input_Conv::Convert(void) GlobalC::exx_info.info_ri.dm_threshold = INPUT.exx_dm_threshold; GlobalC::exx_info.info_ri.cauchy_threshold = INPUT.exx_cauchy_threshold; GlobalC::exx_info.info_ri.ccp_threshold = INPUT.exx_ccp_threshold; - GlobalC::exx_info.info_ri.ccp_rmesh_times = INPUT.exx_ccp_rmesh_times; + GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(INPUT.exx_ccp_rmesh_times); Exx_Abfs::Jle::Lmax = INPUT.exx_opt_orb_lmax; Exx_Abfs::Jle::Ecut_exx = INPUT.exx_opt_orb_ecut; diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp index 183e03ef59..422d79d958 100644 --- a/source/module_cell/read_atoms.cpp +++ b/source/module_cell/read_atoms.cpp @@ -144,10 +144,7 @@ int UnitCell_pseudo::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_ru #ifndef __CELL #ifdef __MPI #ifdef __EXX - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { if( ModuleBase::GlobalFunc::SCAN_BEGIN(ifa, "ABFS_ORBITAL") ) { diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index f57d31e00e..1e767f248c 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -94,14 +94,9 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell) #ifdef __EXX if (GlobalV::CALCULATION == "nscf") { - switch (GlobalC::exx_info.info_global.hybrid_type) + if (GlobalC::exx_info.info_global.cal_exx) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: XC_Functional::set_xc_type(ucell.atoms[0].xc_func); - break; } } @@ -110,24 +105,13 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell_pseudo& ucell) // Peize Lin 2016-12-03 if (GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "relax" || GlobalV::CALCULATION == "cell-relax") { - switch (GlobalC::exx_info.info_global.hybrid_type) + if (GlobalC::exx_info.info_global.cal_exx) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: // GlobalC::exx_lcao.init(); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.init(MPI_COMM_WORLD); else GlobalC::exx_lri_complex.init(MPI_COMM_WORLD); - break; - case Exx_Info::Hybrid_Type::No: - case Exx_Info::Hybrid_Type::Generate_Matrix: - break; - default: - throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__) - + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } } #endif @@ -413,7 +397,7 @@ void ESolver_KS_LCAO::eachiterinit(const int istep, const int iter) #ifdef __EXX // calculate exact-exchange - if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) + if (GlobalC::exx_info.info_global.cal_exx) { if (!GlobalC::exx_info.info_global.separate_loop && this->two_level_step) { @@ -697,11 +681,14 @@ void ESolver_KS_LCAO::afterscf(const int istep) } #ifdef __EXX - const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); - if(GlobalV::GAMMA_ONLY_LOCAL) - GlobalC::exx_lri_double.write_Hexxs(file_name_exx); - else - GlobalC::exx_lri_complex.write_Hexxs(file_name_exx); + if (GlobalC::exx_info.info_global.cal_exx) // Peize Lin add if 2022.11.14 + { + const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.write_Hexxs(file_name_exx); + else + GlobalC::exx_lri_complex.write_Hexxs(file_name_exx); + } #endif if (GlobalC::pot.out_pot == 2) @@ -991,7 +978,7 @@ void ESolver_KS_LCAO::afterscf(const int istep) bool ESolver_KS_LCAO::do_after_converge(int& iter) { #ifdef __EXX - if (Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) + if (GlobalC::exx_info.info_global.cal_exx) { //no separate_loop case if (!GlobalC::exx_info.info_global.separate_loop) diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp index 5e261b376e..dd0148aff8 100644 --- a/source/module_esolver/esolver_ks_lcao_elec.cpp +++ b/source/module_esolver/esolver_ks_lcao_elec.cpp @@ -12,6 +12,7 @@ #include "../src_io/istate_envelope.h" #include "src_lcao/ELEC_evolve.h" // +#include "../src_ri/exx_abfs-jle.h" #include "../src_ri/exx_opt_orb.h" #include "../src_io/berryphase.h" #include "../src_io/to_wannier90.h" @@ -307,29 +308,23 @@ namespace ModuleESolver //Peize Lin add 2016-12-03 #ifdef __EXX #ifdef __MPI - if(Exx_Info::Hybrid_Type::No != GlobalC::exx_info.info_global.hybrid_type) - { - if (Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type - || Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type - || Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type - || Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) - { - //GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); - if(GlobalV::GAMMA_ONLY_LOCAL) - GlobalC::exx_lri_double.cal_exx_ions(); - else - GlobalC::exx_lri_complex.cal_exx_ions(); - } - - if (Exx_Info::Hybrid_Type::Generate_Matrix == GlobalC::exx_info.info_global.hybrid_type) - { - //program should be stopped after this judgement - Exx_Opt_Orb exx_opt_orb; - exx_opt_orb.generate_matrix(); - ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf"); - return; - } - } + if ( GlobalC::exx_info.info_global.cal_exx ) + { + //GlobalC::exx_lcao.cal_exx_ions(*this->LOWF.ParaV); + if(GlobalV::GAMMA_ONLY_LOCAL) + GlobalC::exx_lri_double.cal_exx_ions(); + else + GlobalC::exx_lri_complex.cal_exx_ions(); + } + + if (Exx_Abfs::Jle::generate_matrix) + { + //program should be stopped after this judgement + Exx_Opt_Orb exx_opt_orb; + exx_opt_orb.generate_matrix(); + ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf"); + return; + } #endif // __MPI #endif // __EXX // 1. calculate ewald energy. @@ -467,19 +462,14 @@ namespace ModuleESolver #ifdef __EXX #ifdef __MPI // Peize Lin add 2018-08-14 - switch (GlobalC::exx_info.info_global.hybrid_type) + if ( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: //GlobalC::exx_lcao.cal_exx_elec_nscf(this->LOWF.ParaV[0]); const std::string file_name_exx = GlobalV::global_out_dir + "HexxR_" + std::to_string(GlobalV::MY_RANK); if(GlobalV::GAMMA_ONLY_LOCAL) GlobalC::exx_lri_double.read_Hexxs(file_name_exx); else - GlobalC::exx_lri_complex.read_Hexxs(file_name_exx); - break; + GlobalC::exx_lri_complex.read_Hexxs(file_name_exx); } #endif // __MPI #endif // __EXX diff --git a/source/module_hamilt/ks_lcao/op_exx_lcao.cpp b/source/module_hamilt/ks_lcao/op_exx_lcao.cpp index 2b9f30f251..4b713e625b 100644 --- a/source/module_hamilt/ks_lcao/op_exx_lcao.cpp +++ b/source/module_hamilt/ks_lcao/op_exx_lcao.cpp @@ -27,10 +27,10 @@ void OperatorEXX<OperatorLCAO<double>>::contributeHk(int ik) auto &exx_info = GlobalC::exx_info; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if(Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type) - { - exx_info.info_global.hybrid_alpha = 1.0; - } + //if(Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type) // Peize Lin delete 2022.11.13 + //{ + // exx_info.info_global.hybrid_alpha = 1.0; + //} RI_2D_Comm::add_Hexx( ik, exx_info.info_global.hybrid_alpha, @@ -50,10 +50,10 @@ void OperatorEXX<OperatorLCAO<std::complex<double>>>::contributeHk(int ik) auto &exx_info = GlobalC::exx_info; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if(Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type) - { - exx_info.info_global.hybrid_alpha = 1.0; - } + //if(Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type) // Peize Lin delete 2022.11.13 + //{ + // exx_info.info_global.hybrid_alpha = 1.0; + //} RI_2D_Comm::add_Hexx( ik, exx_info.info_global.hybrid_alpha, diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 013fcabbcb..b76a117087 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -64,16 +64,22 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in) this->abfs = Exx_Abfs::IO::construct_abfs( abfs_same_atom, GlobalC::ORB, this->info.files_abfs, this->info.kmesh_times ); Exx_Abfs::Construct_Orbs::print_orbs_size(this->abfs, GlobalV::ofs_running); - switch(this->info.hybrid_type) + auto get_ccp_parameter = [this]() -> std::map<std::string,double> { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Ccp, {}, this->info.ccp_rmesh_times ); break; - case Exx_Info::Hybrid_Type::HSE: - this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",this->info.hse_omega}}, this->info.ccp_rmesh_times ); break; - default: - throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; - } + switch(this->info.ccp_type) + { + case Conv_Coulomb_Pot_K::Ccp_Type::Ccp: + return {}; + case Conv_Coulomb_Pot_K::Ccp_Type::Hf: + return {}; + case Conv_Coulomb_Pot_K::Ccp_Type::Hse: + return {{"hse_omega", this->info.hse_omega}}; + default: + throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break; + } + }; + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times ); + for( size_t T=0; T!=this->abfs.size(); ++T ) GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 ); diff --git a/source/module_rpa/rpa.cpp b/source/module_rpa/rpa.cpp index 81e3ba2a62..1bc151cd13 100644 --- a/source/module_rpa/rpa.cpp +++ b/source/module_rpa/rpa.cpp @@ -306,27 +306,22 @@ void RPAExxLcao::exx_init() abfs = Exx_Abfs::IO::construct_abfs(abfs_same_atom, GlobalC::ORB, info.files_abfs, kmesh_times); } - switch (info.hybrid_type) - { - case Exx_Info::Hybrid_Type::HF: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times); - break; - case Exx_Info::Hybrid_Type::No: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times); - break; - case Exx_Info::Hybrid_Type::PBE0: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times); - break; - case Exx_Info::Hybrid_Type::HSE: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(abfs, - Conv_Coulomb_Pot_K::Ccp_Type::Hse, - {{"hse_omega", info.hse_omega}}, - info.ccp_rmesh_times); - break; - default: - throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__) + " line " - + ModuleBase::GlobalFunc::TO_STRING(__LINE__)); - } + + auto get_ccp_parameter = [this]() -> std::map<std::string,double> + { + switch(this->info.ccp_type) + { + case Conv_Coulomb_Pot_K::Ccp_Type::Ccp: + return {}; + case Conv_Coulomb_Pot_K::Ccp_Type::Hf: + return {}; + case Conv_Coulomb_Pot_K::Ccp_Type::Hse: + return {{"hse_omega", this->info.hse_omega}}; + default: + throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break; + } + }; + this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times ); for (size_t T = 0; T != abfs.size(); ++T) { diff --git a/source/module_rpa/rpa.h b/source/module_rpa/rpa.h index 8981e9e017..972bf5e2ae 100644 --- a/source/module_rpa/rpa.h +++ b/source/module_rpa/rpa.h @@ -31,7 +31,7 @@ class RPAExxLcao : public Exx_Lcao info.schwarz_threshold = INPUT.exx_schwarz_threshold; info.cauchy_threshold = INPUT.exx_cauchy_threshold; info.ccp_threshold = INPUT.exx_ccp_threshold; - info.ccp_rmesh_times = INPUT.exx_ccp_rmesh_times; + info.ccp_rmesh_times = std::stod(INPUT.exx_ccp_rmesh_times); if (INPUT.exx_distribute_type == "htime") { diff --git a/source/module_xc/exx_info.h b/source/module_xc/exx_info.h index b30f4b67a4..d0ac18ccda 100644 --- a/source/module_xc/exx_info.h +++ b/source/module_xc/exx_info.h @@ -2,15 +2,15 @@ #define EXX_INFO_H #include "xc_functional.h" +#include "../src_ri/conv_coulomb_pot_k.h" struct Exx_Info { - enum class Hybrid_Type {No,HF,PBE0,SCAN0,HSE,Generate_Matrix}; - struct Exx_Info_Global { - Exx_Info::Hybrid_Type hybrid_type; + bool cal_exx = false; + Conv_Coulomb_Pot_K::Ccp_Type ccp_type; double hybrid_alpha = 0.25; double hse_omega = 0.11; @@ -23,13 +23,12 @@ struct Exx_Info struct Exx_Info_Lip { - const Exx_Info::Hybrid_Type &hybrid_type; - + const Conv_Coulomb_Pot_K::Ccp_Type &ccp_type; const double &hse_omega; double lambda; Exx_Info_Lip( const Exx_Info::Exx_Info_Global &info_global ) - :hybrid_type(info_global.hybrid_type), + :ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega){} }; Exx_Info_Lip info_lip; @@ -38,8 +37,7 @@ struct Exx_Info struct Exx_Info_RI { - const Exx_Info::Hybrid_Type &hybrid_type; - + const Conv_Coulomb_Pot_K::Ccp_Type &ccp_type; const double &hse_omega; double pca_threshold = 0; @@ -55,7 +53,7 @@ struct Exx_Info int abfs_Lmax = 0; // tmp Exx_Info_RI( const Exx_Info::Exx_Info_Global &info_global ) - :hybrid_type(info_global.hybrid_type), + :ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega){} }; Exx_Info_RI info_ri; diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp index 8c082b6e4c..81fdeb7e41 100644 --- a/source/src_lcao/FORCE_STRESS.cpp +++ b/source/src_lcao/FORCE_STRESS.cpp @@ -236,23 +236,18 @@ void Force_Stress_LCAO::getForceStress( //Force contribution from exx #ifdef __EXX ModuleBase::matrix fexx; - switch (GlobalC::exx_info.info_global.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: - if(GlobalV::GAMMA_ONLY_LOCAL) - { - GlobalC::exx_lri_double.cal_exx_force(); - fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.Fexx; - } - else - { - GlobalC::exx_lri_complex.cal_exx_force(); - fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.Fexx; - } - break; + if(GlobalV::GAMMA_ONLY_LOCAL) + { + GlobalC::exx_lri_double.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.Fexx; + } + else + { + GlobalC::exx_lri_complex.cal_exx_force(); + fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.Fexx; + } } #endif //-------------------------------- @@ -285,14 +280,9 @@ void Force_Stress_LCAO::getForceStress( } #ifdef __EXX // Force contribution from exx - switch (GlobalC::exx_info.info_global.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: - fcs(iat,i) += fexx(iat,i); - break; + fcs(iat,i) += fexx(iat,i); } #endif //VDW force of vdwd2 or vdwd3 diff --git a/source/src_lcao/LCAO_hamilt.cpp b/source/src_lcao/LCAO_hamilt.cpp index bde7e2f50f..ae997a18c4 100644 --- a/source/src_lcao/LCAO_hamilt.cpp +++ b/source/src_lcao/LCAO_hamilt.cpp @@ -87,34 +87,7 @@ void LCAO_Hamilt::calculate_Hgamma( const int &ik , vector<ModuleBase::matrix> d // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) //HF - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_double.Hexxs, - *this->LM->ParaV, - *this->LM); - } - else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type ) // PBE0 - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_double.Hexxs, - *this->LM->ParaV, - *this->LM); - } - else if( Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type ) // SCAN0 - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_double.Hexxs, - *this->LM->ParaV, - *this->LM); - } - else if( Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type ) // HSE + if( GlobalC::exx_info.info_global.cal_exx ) { RI_2D_Comm::add_Hexx( ik, @@ -260,7 +233,7 @@ void LCAO_Hamilt::calculate_Hk(const int &ik) // Peize Lin add 2016-12-03 if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF + if( GlobalC::exx_info.info_global.cal_exx ) { RI_2D_Comm::add_Hexx( ik, @@ -268,34 +241,7 @@ void LCAO_Hamilt::calculate_Hk(const int &ik) GlobalC::exx_lri_complex.Hexxs, *this->LM->ParaV, *this->LM); - } - else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type ) // PBE0 - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_complex.Hexxs, - *this->LM->ParaV, - *this->LM); - } - else if( Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type ) // SCAN0 - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_complex.Hexxs, - *this->LM->ParaV, - *this->LM); - } - else if( Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type ) // HSE - { - RI_2D_Comm::add_Hexx( - ik, - GlobalC::exx_info.info_global.hybrid_alpha, - GlobalC::exx_lri_complex.Hexxs, - *this->LM->ParaV, - *this->LM); - } + } } #endif // __EXX } @@ -829,10 +775,7 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int &current_spin, const double &sp #ifdef __EXX #ifdef __MPI - if (GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HF || - GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::PBE0 || - GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::SCAN0 || - GlobalC::exx_info.info_global.hybrid_type==Exx_Info::Hybrid_Type::HSE) + if( GlobalC::exx_info.info_global.cal_exx ) { //calculate_HR_exx_sparse(current_spin, sparse_threshold); if(GlobalV::GAMMA_ONLY_LOCAL) diff --git a/source/src_pw/electrons.cu b/source/src_pw/electrons.cu index 0b06bad1f0..8595babe22 100644 --- a/source/src_pw/electrons.cu +++ b/source/src_pw/electrons.cu @@ -159,10 +159,7 @@ void Electrons::self_consistent(const int &istep) // calculate exact-exchange #ifdef __EXX #ifdef __LCAO - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { if( !GlobalC::exx_global.info.separate_loop ) { diff --git a/source/src_pw/electrons_hip.cpp b/source/src_pw/electrons_hip.cpp index 4401dcb5bd..df3671c844 100644 --- a/source/src_pw/electrons_hip.cpp +++ b/source/src_pw/electrons_hip.cpp @@ -152,10 +152,7 @@ void Electrons::self_consistent(const int &istep) // calculate exact-exchange #ifdef __LCAO - if( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { if (!GlobalC::exx_global.info.separate_loop) { diff --git a/source/src_pw/energy.cpp b/source/src_pw/energy.cpp index a7679bbe83..0cf80793ce 100644 --- a/source/src_pw/energy.cpp +++ b/source/src_pw/energy.cpp @@ -565,13 +565,7 @@ void energy::set_exx() throw std::invalid_argument(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); } }; - if( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF - { - this->exx = exx_energy(); - } - else if( Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type ) // PBE0 or HSE + if( GlobalC::exx_info.info_global.cal_exx ) { this->exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_energy(); } diff --git a/source/src_pw/hamilt_pw.cu b/source/src_pw/hamilt_pw.cu index b642bc37ec..7a94a64139 100644 --- a/source/src_pw/hamilt_pw.cu +++ b/source/src_pw/hamilt_pw.cu @@ -303,13 +303,7 @@ void Hamilt_PW::diagH_subspace( }; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF - { - add_Hexx(1); - } - else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // PBE0 or HSE + if( GlobalC::exx_info.info_global.cal_exx ) { add_Hexx(GlobalC::exx_global.info.hybrid_alpha); } @@ -333,14 +327,9 @@ void Hamilt_PW::diagH_subspace( #ifdef __LCAO if("lcao_in_pw"==GlobalV::BASIS_TYPE) { - switch(GlobalC::exx_global.info.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::SCAN0: - case Exx_Global::Hybrid_Type::HSE: - GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; - break; + GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; } } #endif // __LCAO diff --git a/source/src_pw/hamilt_pw_hip.cpp b/source/src_pw/hamilt_pw_hip.cpp index ed266a4526..37a8848cd3 100644 --- a/source/src_pw/hamilt_pw_hip.cpp +++ b/source/src_pw/hamilt_pw_hip.cpp @@ -313,13 +313,7 @@ void Hamilt_PW::diagH_subspace(const int ik, }; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if ( Exx_Global::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF - { - add_Hexx(1); - } - else if (Exx_Global::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Global::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // SCAN0, PBE0 or HSE + if( GlobalC::exx_info.info_global.cal_exx ) { add_Hexx(GlobalC::exx_global.info.hybrid_alpha); } @@ -340,14 +334,9 @@ void Hamilt_PW::diagH_subspace(const int ik, #ifdef __LCAO if ("lcao_in_pw" == GlobalV::BASIS_TYPE) { - switch (GlobalC::exx_global.info.hybrid_type) + if( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Global::Hybrid_Type::HF: - case Exx_Global::Hybrid_Type::PBE0: - case Exx_Global::Hybrid_Type::SCAN0: - case Exx_Global::Hybrid_Type::HSE: GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; - break; } } #endif diff --git a/source/src_pw/hamilt_pw_old.cpp b/source/src_pw/hamilt_pw_old.cpp index f3b6d635f4..798ba6a047 100644 --- a/source/src_pw/hamilt_pw_old.cpp +++ b/source/src_pw/hamilt_pw_old.cpp @@ -156,13 +156,7 @@ void Hamilt_PW::diagH_subspace( }; if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5) { - if ( Exx_Info::Hybrid_Type::HF == GlobalC::exx_info.info_global.hybrid_type ) // HF - { - add_Hexx(1); - } - else if (Exx_Info::Hybrid_Type::PBE0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::SCAN0 == GlobalC::exx_info.info_global.hybrid_type || - Exx_Info::Hybrid_Type::HSE == GlobalC::exx_info.info_global.hybrid_type) // PBE0 or HSE + if ( GlobalC::exx_info.info_global.cal_exx ) { add_Hexx(GlobalC::exx_info.info_global.hybrid_alpha); } @@ -186,14 +180,9 @@ void Hamilt_PW::diagH_subspace( #ifdef __EXX if("lcao_in_pw"==GlobalV::BASIS_TYPE) { - switch(GlobalC::exx_info.info_global.hybrid_type) + if ( GlobalC::exx_info.info_global.cal_exx ) { - case Exx_Info::Hybrid_Type::HF: - case Exx_Info::Hybrid_Type::PBE0: - case Exx_Info::Hybrid_Type::SCAN0: - case Exx_Info::Hybrid_Type::HSE: - GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; - break; + GlobalC::exx_lip.k_pack->hvec_array[ik] = hvec; } } #endif // __EXX diff --git a/source/src_ri/exx_abfs-jle.cpp b/source/src_ri/exx_abfs-jle.cpp index 53ea8388e3..1ce05ed0fc 100644 --- a/source/src_ri/exx_abfs-jle.cpp +++ b/source/src_ri/exx_abfs-jle.cpp @@ -6,6 +6,7 @@ #include "../module_base/mathzone.h" #include "../module_base/math_sphbes.h" // mohan add 2021-05-06 +bool Exx_Abfs::Jle::generate_matrix = false; int Exx_Abfs::Jle::Lmax = 2; double Exx_Abfs::Jle::Ecut_exx = 60; double Exx_Abfs::Jle::tolerence = 1.0e-12; diff --git a/source/src_ri/exx_abfs-jle.h b/source/src_ri/exx_abfs-jle.h index 5655b58341..d858856c5d 100644 --- a/source/src_ri/exx_abfs-jle.h +++ b/source/src_ri/exx_abfs-jle.h @@ -17,6 +17,7 @@ class Exx_Abfs::Jle void init_jle( const double kmesh_times ); + static bool generate_matrix; static int Lmax; static double Ecut_exx; static double tolerence; diff --git a/source/src_ri/exx_lcao.cpp b/source/src_ri/exx_lcao.cpp index 73f76eff13..0791c65e22 100644 --- a/source/src_ri/exx_lcao.cpp +++ b/source/src_ri/exx_lcao.cpp @@ -196,7 +196,7 @@ Exx_Lcao::Exx_Lcao( const Exx_Info::Exx_Info_Global &info_global ) } Exx_Lcao::Exx_Info_Lcao::Exx_Info_Lcao( const Exx_Info::Exx_Info_Global &info_global ) - :hybrid_type(info_global.hybrid_type), + :ccp_type(info_global.ccp_type), hse_omega(info_global.hse_omega){} void Exx_Lcao::init() @@ -644,19 +644,19 @@ ofs_mpi<<"TIME@ Exx_Abfs::Construct_Orbs::abfs\t"<<time_during(t_start)<<std::en //} gettimeofday( &t_start, NULL); - switch(info.hybrid_type) + std::map<std::string,double> ccp_parameter; + switch(info.ccp_type) { - case Exx_Info::Hybrid_Type::HF: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times ); break; - case Exx_Info::Hybrid_Type::PBE0: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times ); break; - case Exx_Info::Hybrid_Type::SCAN0: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hf, {}, info.ccp_rmesh_times ); break; - case Exx_Info::Hybrid_Type::HSE: - abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, Conv_Coulomb_Pot_K::Ccp_Type::Hse, {{"hse_omega",info.hse_omega}}, info.ccp_rmesh_times ); break; + case Conv_Coulomb_Pot_K::Ccp_Type::Ccp: + ccp_parameter = {}; break; + case Conv_Coulomb_Pot_K::Ccp_Type::Hf: + ccp_parameter = {}; break; + case Conv_Coulomb_Pot_K::Ccp_Type::Hse: + ccp_parameter = {{"hse_omega",info.hse_omega}}; break; default: - throw std::domain_error(ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__)); break; + throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__)); break; } + abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, info.ccp_type, ccp_parameter, info.ccp_rmesh_times ); ofs_mpi<<"TIME@ Conv_Coulomb_Pot_K::cal_orbs_ccp\t"<<time_during(t_start)<<std::endl; auto print_psik = []( diff --git a/source/src_ri/exx_lcao.h b/source/src_ri/exx_lcao.h index 7f251c104f..db3af9ad44 100644 --- a/source/src_ri/exx_lcao.h +++ b/source/src_ri/exx_lcao.h @@ -101,8 +101,7 @@ class Exx_Lcao public: struct Exx_Info_Lcao { - const Exx_Info::Hybrid_Type &hybrid_type; - + const Conv_Coulomb_Pot_K::Ccp_Type &ccp_type; const double &hse_omega; double pca_threshold = 0; diff --git a/source/src_ri/exx_lip.cpp b/source/src_ri/exx_lip.cpp index c2470fa788..86fc398d59 100644 --- a/source/src_ri/exx_lip.cpp +++ b/source/src_ri/exx_lip.cpp @@ -51,7 +51,7 @@ void Exx_Lip::cal_exx() for( int iw_l=0; iw_l<GlobalV::NLOCAL; ++iw_l) for( int iw_r=0; iw_r<GlobalV::NLOCAL; ++iw_r) sum1[iw_l*GlobalV::NLOCAL+iw_r] = std::complex<double> (0.0,0.0); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) { sum2_factor = 0.0; if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) @@ -69,7 +69,7 @@ void Exx_Lip::cal_exx() { b_cal(ik, iq, ib); //t_b_cal += my_time(t); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) if(iq==iq_vecik) sum3_cal(iq,ib); //t_sum3_cal += my_time(t); @@ -206,7 +206,7 @@ void Exx_Lip::init(K_Vectors *kv_ptr_in, wavefunc *wf_ptr_in, ModulePW::PW_Basi sum1 = new std::complex<double> [GlobalV::NLOCAL*GlobalV::NLOCAL]; - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { b0 = new std::complex<double> [GlobalV::NLOCAL]; @@ -272,7 +272,7 @@ Exx_Lip::~Exx_Lip() delete[] sum1; sum1=NULL; - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { delete[] b0; b0=NULL; @@ -431,7 +431,7 @@ void Exx_Lip::qkg2_exp(int ik, int iq) for( int ig=0; ig<rho_basis->npw; ++ig) { const double qkg2 = ( (q_pack->kv_ptr->kvec_c[iq] - k_pack->kv_ptr->kvec_c[ik] + rho_basis->gcar[ig]) *(ModuleBase::TWO_PI/ucell_ptr->lat0)).norm2(); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) { if( abs(qkg2)<1e-10 ) recip_qkg2[ig] = 0.0; // 0 to ignore bb/qkg2 when qkg2==0 @@ -440,7 +440,7 @@ void Exx_Lip::qkg2_exp(int ik, int iq) sum2_factor += recip_qkg2[ig] * exp(-info.lambda*qkg2) ; recip_qkg2[ig] = sqrt(recip_qkg2[ig]); } - else if(Exx_Info::Hybrid_Type::HSE==info.hybrid_type) + else if( Conv_Coulomb_Pot_K::Ccp_Type::Hse==info.ccp_type ) { if( abs(qkg2)<1e-10 ) recip_qkg2[ig] = 1.0/(2*info.hse_omega); @@ -483,7 +483,7 @@ void Exx_Lip::b_cal( int ik, int iq, int ib) } std::complex<double> * const b_w = b+iw*rho_basis->npw; rho_basis->real2recip( porter, b_w); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) if((iq==iq_vecik) && (gzero_rank_in_pool==GlobalV::RANK_IN_POOL)) /// need to check while use k_point parallel b0[iw] = b_w[rho_basis->ig_gge0]; @@ -520,10 +520,10 @@ void Exx_Lip::b_sum( int iq, int ib) // Peize Lin change 2019-04-14 void Exx_Lip::sum_all(int ik) { double sum2_factor_g(0.0); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) - #ifdef __MPI + #ifdef __MPI + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) MPI_Reduce( &sum2_factor, &sum2_factor_g, 1, MPI_DOUBLE, MPI_SUM, gzero_rank_in_pool, POOL_WORLD); - #endif + #endif for( size_t iw_l=1; iw_l<GlobalV::NLOCAL; ++iw_l) for( size_t iw_r=0; iw_r<iw_l; ++iw_r) sum1[iw_l*GlobalV::NLOCAL+iw_r] = conj(sum1[iw_r*GlobalV::NLOCAL+iw_l]); // Peize Lin add conj 2019-04-14 @@ -533,7 +533,7 @@ void Exx_Lip::sum_all(int ik) for( int iw_r=0; iw_r<GlobalV::NLOCAL; ++iw_r) { exx_matrix[ik][iw_l][iw_r] = 2.0* (-4*ModuleBase::PI/ucell_ptr->omega *sum1[iw_l*GlobalV::NLOCAL+iw_r]); - if( Exx_Info::Hybrid_Type::HF==info.hybrid_type || Exx_Info::Hybrid_Type::PBE0==info.hybrid_type || Exx_Info::Hybrid_Type::SCAN0==info.hybrid_type ) + if( Conv_Coulomb_Pot_K::Ccp_Type::Ccp==info.ccp_type || Conv_Coulomb_Pot_K::Ccp_Type::Hf==info.ccp_type ) if(gzero_rank_in_pool==GlobalV::RANK_IN_POOL) { exx_matrix[ik][iw_l][iw_r] += 2.0* (4*ModuleBase::PI/ucell_ptr->omega *sum3[iw_l][iw_r] *sum2_factor_g ); diff --git a/source/src_ri/exx_opt_orb.cpp b/source/src_ri/exx_opt_orb.cpp index 6569562d80..539bfb5185 100644 --- a/source/src_ri/exx_opt_orb.cpp +++ b/source/src_ri/exx_opt_orb.cpp @@ -23,9 +23,11 @@ std::ofstream ofs_mpi(GlobalC::exx_lcao.test_dir.process+"time_"+ModuleBase::Glo ModuleBase::TITLE("Exx_Opt_Orb::generate_matrix"); ofs_mpi<<"memory:\t"<<get_memory(10)<<std::endl; - const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->kmesh_times ); + const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> + lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->kmesh_times ); - const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom( lcaos, this->kmesh_times, GlobalC::exx_info.info_ri.pca_threshold ); + const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> + abfs = Exx_Abfs::Construct_Orbs::abfs_same_atom( lcaos, this->kmesh_times, GlobalC::exx_info.info_ri.pca_threshold ); ofs_mpi<<"memory:\t"<<get_memory(10)<<std::endl; From 64bc4a3772db59a51b0f20e09dc2642ad532f14a Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Tue, 15 Nov 2022 00:24:34 +0800 Subject: [PATCH 38/40] 1. add exx_grad INPUT --- source/input.cpp | 18 ++++++++++++++++++ source/input.h | 3 +++ source/input_conv.cpp | 3 +++ source/module_ri/Exx_LRI.hpp | 10 ++++++---- source/module_xc/exx_info.h | 5 ++++- source/src_io/write_input.cpp | 3 +++ 6 files changed, 37 insertions(+), 5 deletions(-) diff --git a/source/input.cpp b/source/input.cpp index 15ea270c3d..3bc3de0d44 100644 --- a/source/input.cpp +++ b/source/input.cpp @@ -363,6 +363,9 @@ void Input::Default(void) exx_dm_threshold = 0; exx_schwarz_threshold = 0; exx_cauchy_threshold = 0; + exx_c_grad_threshold = 0; + exx_v_grad_threshold = 0; + exx_cauchy_grad_threshold = 0; exx_ccp_threshold = 1E-8; exx_ccp_rmesh_times = "default"; @@ -1542,6 +1545,18 @@ bool Input::Read(const std::string &fn) { read_value(ifs, exx_cauchy_threshold); } + else if (strcmp("exx_c_grad_threshold", word) == 0) + { + read_value(ifs, exx_c_grad_threshold); + } + else if (strcmp("exx_v_grad_threshold", word) == 0) + { + read_value(ifs, exx_v_grad_threshold); + } + else if (strcmp("exx_cauchy_grad_threshold", word) == 0) + { + read_value(ifs, exx_cauchy_grad_threshold); + } else if (strcmp("exx_ccp_threshold", word) == 0) { read_value(ifs, exx_ccp_threshold); @@ -2390,6 +2405,9 @@ void Input::Bcast() Parallel_Common::bcast_double(exx_dm_threshold); Parallel_Common::bcast_double(exx_schwarz_threshold); Parallel_Common::bcast_double(exx_cauchy_threshold); + Parallel_Common::bcast_double(exx_c_grad_threshold); + Parallel_Common::bcast_double(exx_v_grad_threshold); + Parallel_Common::bcast_double(exx_cauchy_grad_threshold); Parallel_Common::bcast_double(exx_ccp_threshold); Parallel_Common::bcast_string(exx_ccp_rmesh_times); Parallel_Common::bcast_string(exx_distribute_type); diff --git a/source/input.h b/source/input.h index a39b9eb415..e9a03be75e 100644 --- a/source/input.h +++ b/source/input.h @@ -344,6 +344,9 @@ class Input double exx_dm_threshold; double exx_schwarz_threshold; double exx_cauchy_threshold; + double exx_c_grad_threshold; + double exx_v_grad_threshold; + double exx_cauchy_grad_threshold; double exx_ccp_threshold; std::string exx_ccp_rmesh_times; diff --git a/source/input_conv.cpp b/source/input_conv.cpp index d758f9effd..56f2bdec73 100644 --- a/source/input_conv.cpp +++ b/source/input_conv.cpp @@ -397,6 +397,9 @@ void Input_Conv::Convert(void) GlobalC::exx_info.info_ri.V_threshold = INPUT.exx_v_threshold; GlobalC::exx_info.info_ri.dm_threshold = INPUT.exx_dm_threshold; GlobalC::exx_info.info_ri.cauchy_threshold = INPUT.exx_cauchy_threshold; + GlobalC::exx_info.info_ri.C_grad_threshold = INPUT.exx_c_grad_threshold; + GlobalC::exx_info.info_ri.V_grad_threshold = INPUT.exx_v_grad_threshold; + GlobalC::exx_info.info_ri.cauchy_grad_threshold = INPUT.exx_cauchy_grad_threshold; GlobalC::exx_info.info_ri.ccp_threshold = INPUT.exx_ccp_threshold; GlobalC::exx_info.info_ri.ccp_rmesh_times = std::stod(INPUT.exx_ccp_rmesh_times); diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index b76a117087..0b8dec4510 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -88,8 +88,6 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in) this->lcaos, this->abfs, this->abfs_ccp, this->info.kmesh_times, this->info.ccp_rmesh_times ); - this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); - ModuleBase::timer::tick("Exx_LRI", "init"); } @@ -131,7 +129,7 @@ void Exx_LRI<Tdata>::cal_exx_ions() if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) { std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); - this->exx_lri.set_dVs(std::move(dVs), this->info.V_threshold); + this->exx_lri.set_dVs(std::move(dVs), this->info.V_grad_threshold); } std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>, std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>> @@ -144,7 +142,7 @@ void Exx_LRI<Tdata>::cal_exx_ions() if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) { std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3> &dCs = std::get<1>(Cs_dCs); - this->exx_lri.set_dCs(std::move(dCs), this->info.C_threshold); + this->exx_lri.set_dCs(std::move(dCs), this->info.C_grad_threshold); } ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } @@ -162,6 +160,8 @@ void Exx_LRI<Tdata>::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle ? RI_2D_Comm::split_m2D_ktoR<Tdata>(loc.dm_gamma, pv) : RI_2D_Comm::split_m2D_ktoR<Tdata>(loc.dm_k, pv); + this->exx_lri.set_csm_threshold(this->info.cauchy_threshold); + this->Hexxs.resize(GlobalV::NSPIN); this->Eexx = 0; for(int is=0; is<GlobalV::NSPIN; ++is) @@ -227,6 +227,8 @@ void Exx_LRI<Tdata>::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_grad_threshold); this->Fexx.create(GlobalC::ucell.nat, Ndim); for(int is=0; is<GlobalV::NSPIN; ++is) diff --git a/source/module_xc/exx_info.h b/source/module_xc/exx_info.h index d0ac18ccda..d5b3689c69 100644 --- a/source/module_xc/exx_info.h +++ b/source/module_xc/exx_info.h @@ -43,9 +43,12 @@ struct Exx_Info double pca_threshold = 0; std::vector<std::string> files_abfs; double C_threshold = 0; - double V_threshold = 0; + double V_threshold = 0;; double dm_threshold = 0; double cauchy_threshold = 0; + double C_grad_threshold = 0; + double V_grad_threshold = 0; + double cauchy_grad_threshold = 0; double ccp_threshold = 0; double ccp_rmesh_times = 10; double kmesh_times = 4; diff --git a/source/src_io/write_input.cpp b/source/src_io/write_input.cpp index c76aa3c43a..8c9431ebc4 100644 --- a/source/src_io/write_input.cpp +++ b/source/src_io/write_input.cpp @@ -333,6 +333,9 @@ void Input::Print(const std::string &fn) const ModuleBase::GlobalFunc::OUTP(ofs, "exx_dm_threshold", exx_dm_threshold, ""); ModuleBase::GlobalFunc::OUTP(ofs, "exx_schwarz_threshold", exx_schwarz_threshold, ""); ModuleBase::GlobalFunc::OUTP(ofs, "exx_cauchy_threshold", exx_cauchy_threshold, ""); + ModuleBase::GlobalFunc::OUTP(ofs, "exx_c_grad_threshold", exx_c_grad_threshold, ""); + ModuleBase::GlobalFunc::OUTP(ofs, "exx_v_grad_threshold", exx_v_grad_threshold, ""); + ModuleBase::GlobalFunc::OUTP(ofs, "exx_cauchy_grad_threshold", exx_cauchy_grad_threshold, ""); ModuleBase::GlobalFunc::OUTP(ofs, "exx_ccp_threshold", exx_ccp_threshold, ""); ModuleBase::GlobalFunc::OUTP(ofs, "exx_ccp_rmesh_times", exx_ccp_rmesh_times, ""); ModuleBase::GlobalFunc::OUTP(ofs, "exx_distribute_type", exx_distribute_type, "htime or kmeans1 or kmeans2"); From 7941e203d33a8d50b0eacfe84343f0ec87fca9e4 Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Fri, 18 Nov 2022 21:05:10 +0800 Subject: [PATCH 39/40] 1. change the computing range of Cs and Vs in Exx_LRI --- source/module_base/mathzone.h | 11 +++++++++++ source/module_base/vector3.h | 13 ++++++++++++ source/module_ri/Exx_LRI.hpp | 33 ++++++++++++++++++++----------- source/module_ri/LRI_CV_Tools.h | 3 +++ source/module_ri/LRI_CV_Tools.hpp | 20 +++++++++++++++++++ 5 files changed, 68 insertions(+), 12 deletions(-) diff --git a/source/module_base/mathzone.h b/source/module_base/mathzone.h index 6e5180afd8..88283b2402 100644 --- a/source/module_base/mathzone.h +++ b/source/module_base/mathzone.h @@ -3,12 +3,14 @@ #include "global_function.h" #include "matrix3.h" +#include "vector3.h" #include "realarray.h" #include <cassert> #include <complex> #include <map> #include <vector> +#include <array> namespace ModuleBase { @@ -170,6 +172,15 @@ class Mathzone double &theta, double &phi); + template<typename T> + static ModuleBase::Vector3<T> latvec_projection(const std::array<ModuleBase::Vector3<T>,3> &latvec) + { + ModuleBase::Vector3<T> proj; + proj.x = std::abs( latvec[0] * (latvec[1] ^ latvec[2]).normalize() ); + proj.y = std::abs( latvec[1] * (latvec[2] ^ latvec[0]).normalize() ); + proj.z = std::abs( latvec[2] * (latvec[0] ^ latvec[1]).normalize() ); + return proj; + } }; } // namespace ModuleBase diff --git a/source/module_base/vector3.h b/source/module_base/vector3.h index 314d0d30d2..0f2f777269 100644 --- a/source/module_base/vector3.h +++ b/source/module_base/vector3.h @@ -280,6 +280,19 @@ template <class T> inline Vector3<T> operator/(const Vector3<T> &u, const T &s) return Vector3<T>(u.x / s, u.y / s, u.z / s); } +/** + * @brief Overload "/" to calculate scalar/Vector3 + * + * @tparam T + * @param s + * @param u + * @return Vector3<T> + */ +template <class T> inline Vector3<T> operator/(const T &s, const Vector3<T> &u) +{ + return Vector3<T>(s/u.x, s/u.y, s/u.z); +} + /** * @brief Dot productor of two Vector3 * diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index 0b8dec4510..fe5b8fabd5 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -105,35 +105,44 @@ void Exx_LRI<Tdata>::cal_exx_ions() std::vector<TA> atoms(GlobalC::ucell.nat); for(int iat=0; iat<GlobalC::ucell.nat; ++iat) atoms[iat] = iat; - std::map<TA,TatomR> atomsR; + std::map<TA,TatomR> atoms_pos; for(int iat=0; iat<GlobalC::ucell.nat; ++iat) - atomsR[iat] = RI_Util::Vector3_to_array3( GlobalC::ucell.atoms[ GlobalC::ucell.iat2it[iat] ].tau[ GlobalC::ucell.iat2ia[iat] ] ); + atoms_pos[iat] = RI_Util::Vector3_to_array3( GlobalC::ucell.atoms[ GlobalC::ucell.iat2it[iat] ].tau[ GlobalC::ucell.iat2ia[iat] ] ); const std::array<TatomR,Ndim> latvec = {RI_Util::Vector3_to_array3(GlobalC::ucell.a1), RI_Util::Vector3_to_array3(GlobalC::ucell.a2), RI_Util::Vector3_to_array3(GlobalC::ucell.a3)}; const std::array<Tcell,Ndim> period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]}; - this->exx_lri.set_parallel(this->mpi_comm, atomsR, latvec, period); + this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); // std::max(3) for gamma_only, list_A2 should contain cell {-1,0,1}. In the future distribute will be neighbour. - const std::array<Tcell,Ndim> period_tmp = {std::max(3,GlobalC::kv.nmp[0]), std::max(3,GlobalC::kv.nmp[1]), std::max(3,GlobalC::kv.nmp[2])}; - std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>> - list_As = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_tmp, 2); - const std::vector<TA> list_A1 = std::move(list_As.first); - const std::vector<TAC> list_A2 = std::move(list_As.second[0]); - - std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> Vs = this->cv.cal_Vs(list_A1, list_A2, {{"writable_Vws",true}}); + const std::array<Tcell,Ndim> period_Vs = LRI_CV_Tools::cal_latvec_range<Tcell>(1+this->info.ccp_rmesh_times); + const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>> + list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> + Vs = this->cv.cal_Vs( + list_As_Vs.first, list_As_Vs.second[0], + {{"writable_Vws",true}}); this->exx_lri.set_Vs(std::move(Vs), this->info.V_threshold); if(GlobalV::CAL_FORCE || GlobalV::CAL_STRESS) { - std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3> dVs = this->cv.cal_dVs(list_A1, list_A2, {{"writable_dVws",true}}); + std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3> + dVs = this->cv.cal_dVs( + list_As_Vs.first, list_As_Vs.second[0], + {{"writable_dVws",true}}); this->exx_lri.set_dVs(std::move(dVs), this->info.V_grad_threshold); } + const std::array<Tcell,Ndim> period_Cs = LRI_CV_Tools::cal_latvec_range<Tcell>(2); + const std::pair<std::vector<TA>, std::vector<std::vector<std::pair<TA,std::array<Tcell,Ndim>>>>> + list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); + std::pair<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>, std::array<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>,3>> - Cs_dCs = this->cv.cal_Cs_dCs(list_A1, list_A2, + Cs_dCs = this->cv.cal_Cs_dCs( + list_As_Cs.first, list_As_Cs.second[0], {{"cal_dC",GlobalV::CAL_FORCE||GlobalV::CAL_STRESS}, {"writable_Cws",true}, {"writable_dCws",true}, {"writable_Vws",false}, {"writable_dVws",false}}); std::map<TA,std::map<TAC,RI::Tensor<Tdata>>> &Cs = std::get<0>(Cs_dCs); diff --git a/source/module_ri/LRI_CV_Tools.h b/source/module_ri/LRI_CV_Tools.h index c41c6887bd..f18a8f31a8 100644 --- a/source/module_ri/LRI_CV_Tools.h +++ b/source/module_ri/LRI_CV_Tools.h @@ -53,6 +53,9 @@ namespace LRI_CV_Tools template<typename TkeyA, typename TkeyB, typename Tvalue, std::size_t N> extern std::array<std::map<TkeyA,std::map<TkeyB,Tvalue>>,N> change_order(std::map<TkeyA,std::map<TkeyB,std::array<Tvalue,N>>> && ds_in); + + template<typename Tcell> + extern std::array<Tcell,3> cal_latvec_range(const double &rcut_times); } #include "LRI_CV_Tools.hpp" diff --git a/source/module_ri/LRI_CV_Tools.hpp b/source/module_ri/LRI_CV_Tools.hpp index 2cd88d61f2..ee4c9d228b 100644 --- a/source/module_ri/LRI_CV_Tools.hpp +++ b/source/module_ri/LRI_CV_Tools.hpp @@ -8,6 +8,7 @@ #include "LRI_CV_Tools.h" #include "Inverse_Matrix.h" +#include "../module_base/mathzone.h" template<typename Tdata> RI::Tensor<Tdata> @@ -238,4 +239,23 @@ LRI_CV_Tools::change_order(std::map<TkeyA,std::map<TkeyB,std::array<Tvalue,N>>> return ds; } + +template<typename Tcell> +std::array<Tcell,3> +LRI_CV_Tools::cal_latvec_range(const double &rcut_times) +{ + double Rcut_max = 0; + for(int T=0; T<GlobalC::ucell.ntype; ++T) + Rcut_max = std::max(Rcut_max, GlobalC::ORB.Phi[T].getRcut()); + const ModuleBase::Vector3<double> proj = ModuleBase::Mathzone::latvec_projection( + std::array<ModuleBase::Vector3<double>,3>{GlobalC::ucell.a1, GlobalC::ucell.a2, GlobalC::ucell.a3}); + const ModuleBase::Vector3<double> latvec_times = Rcut_max * rcut_times / (proj * GlobalC::ucell.lat0); + const ModuleBase::Vector3<Tcell> latvec_times_ceil = + {std::ceil(latvec_times.x), + std::ceil(latvec_times.y), + std::ceil(latvec_times.z)}; + const ModuleBase::Vector3<Tcell> period = 2 * latvec_times_ceil + ModuleBase::Vector3<Tcell>{1,1,1}; + return std::array<Tcell,3>{period.x, period.y, period.z}; +} + #endif \ No newline at end of file From b8e7b44bedc798729d1034fc159df7fb2174ec14 Mon Sep 17 00:00:00 2001 From: linpz <linpz@mail.ustc.edu.cn> Date: Mon, 21 Nov 2022 21:41:00 +0800 Subject: [PATCH 40/40] 1. add Exx_LRI::cal_exx_stress() --- source/module_ri/Exx_LRI.h | 6 ++-- source/module_ri/Exx_LRI.hpp | 37 ++++++++++++++++++---- source/module_xc/xc_functional_vxc.cpp | 10 +++--- source/src_lcao/FORCE_STRESS.cpp | 44 ++++++++++++++++++++------ source/src_pw/forces.cpp | 4 +++ source/src_pw/stress_func_cc.cpp | 1 + source/src_pw/stress_func_ewa.cpp | 5 +-- source/src_pw/stress_func_gga.cpp | 1 + source/src_pw/stress_func_har.cpp | 1 + source/src_pw/stress_func_kin.cpp | 4 +++ source/src_pw/stress_func_loc.cpp | 1 + source/src_pw/stress_func_print.cpp | 1 - 12 files changed, 90 insertions(+), 25 deletions(-) diff --git a/source/module_ri/Exx_LRI.h b/source/module_ri/Exx_LRI.h index ee794d807d..23c23bea78 100644 --- a/source/module_ri/Exx_LRI.h +++ b/source/module_ri/Exx_LRI.h @@ -26,7 +26,7 @@ class Exx_LRI private: using TA = int; using Tcell = int; - static const size_t Ndim = 3; + static constexpr std::size_t Ndim = 3; using TC = std::array<Tcell,Ndim>; using TAC = std::pair<TA,TC>; using TatomR = std::array<double,Ndim>; // tmp @@ -38,10 +38,12 @@ class Exx_LRI void cal_exx_ions(); void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv); void cal_exx_force(); + void cal_exx_stress(); std::vector< std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Hexxs; Tdata Eexx; - ModuleBase::matrix Fexx; + ModuleBase::matrix force_exx; + ModuleBase::matrix stress_exx; void write_Hexxs(const std::string &file_name) const; void read_Hexxs(const std::string &file_name); diff --git a/source/module_ri/Exx_LRI.hpp b/source/module_ri/Exx_LRI.hpp index fe5b8fabd5..b4a970d5c7 100644 --- a/source/module_ri/Exx_LRI.hpp +++ b/source/module_ri/Exx_LRI.hpp @@ -239,21 +239,46 @@ void Exx_LRI<Tdata>::cal_exx_force() this->exx_lri.set_csm_threshold(this->info.cauchy_grad_threshold); - this->Fexx.create(GlobalC::ucell.nat, Ndim); + this->force_exx.create(GlobalC::ucell.nat, Ndim); for(int is=0; is<GlobalV::NSPIN; ++is) { - this->exx_lri.cal_Fs({"","",std::to_string(is),"",""}); - for(std::size_t ix=0; ix<Ndim; ++ix) - for(const auto &force_item : this->exx_lri.force[ix]) - this->Fexx(force_item.first, ix) += std::real(force_item.second); + this->exx_lri.cal_force({"","",std::to_string(is),"",""}); + for(std::size_t idim=0; idim<Ndim; ++idim) + for(const auto &force_item : this->exx_lri.force[idim]) + this->force_exx(force_item.first, idim) += std::real(force_item.second); } const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? const double frac = -2 * SPIN_multiple; // why? - this->Fexx *= frac; + this->force_exx *= frac; ModuleBase::timer::tick("Exx_LRI", "cal_exx_force"); } + +template<typename Tdata> +void Exx_LRI<Tdata>::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_grad_threshold); + + this->stress_exx.create(Ndim, Ndim); + for(int is=0; is<GlobalV::NSPIN; ++is) + { + this->exx_lri.cal_stress({"","",std::to_string(is),"",""}); + for(std::size_t idim0=0; idim0<Ndim; ++idim0) + for(std::size_t idim1=0; idim1<Ndim; ++idim1) + this->stress_exx(idim0,idim1) += std::real(this->exx_lri.stress(idim0,idim1)); + } + + const double SPIN_multiple = std::map<int,double>{{1,2}, {2,1}, {4,1}}.at(GlobalV::NSPIN); // why? + const double frac = 2 * SPIN_multiple / GlobalC::ucell.omega * GlobalC::ucell.lat0; // why? + this->stress_exx *= frac; + + ModuleBase::timer::tick("Exx_LRI", "cal_exx_stress"); +} + template<typename Tdata> void Exx_LRI<Tdata>::write_Hexxs(const std::string &file_name) const { diff --git a/source/module_xc/xc_functional_vxc.cpp b/source/module_xc/xc_functional_vxc.cpp index f30a02dde3..6b31958271 100644 --- a/source/module_xc/xc_functional_vxc.cpp +++ b/source/module_xc/xc_functional_vxc.cpp @@ -180,8 +180,8 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc_libxc( const double * const * const rho_in, const double * const rho_core_in) { - ModuleBase::TITLE("XC_Functional","v_xc"); - ModuleBase::timer::tick("XC_Functional","v_xc"); + ModuleBase::TITLE("XC_Functional","v_xc_libxc"); + ModuleBase::timer::tick("XC_Functional","v_xc_libxc"); const int nspin = GlobalV::NSPIN; @@ -385,7 +385,7 @@ std::tuple<double,double,ModuleBase::matrix> XC_Functional::v_xc_libxc( finish_func(funcs); - ModuleBase::timer::tick("XC_Functional","v_xc"); + ModuleBase::timer::tick("XC_Functional","v_xc_libxc"); return std::make_tuple( etxc, vtxc, std::move(v) ); } @@ -409,8 +409,8 @@ tuple<double,double,ModuleBase::matrix,ModuleBase::matrix> XC_Functional::v_xc_m const double * const rho_core_in, const double * const * const kin_r_in) { - ModuleBase::TITLE("XC_Functional","v_xc"); - ModuleBase::timer::tick("XC_Functional","v_xc"); + ModuleBase::TITLE("XC_Functional","v_xc_meta"); + ModuleBase::timer::tick("XC_Functional","v_xc_meta"); if(GlobalV::NSPIN==4) { diff --git a/source/src_lcao/FORCE_STRESS.cpp b/source/src_lcao/FORCE_STRESS.cpp index 81fdeb7e41..724376344c 100644 --- a/source/src_lcao/FORCE_STRESS.cpp +++ b/source/src_lcao/FORCE_STRESS.cpp @@ -233,20 +233,37 @@ void Force_Stress_LCAO::getForceStress( } } } - //Force contribution from exx #ifdef __EXX - ModuleBase::matrix fexx; + //Force and Stress contribution from exx + ModuleBase::matrix force_exx; + ModuleBase::matrix stress_exx; if( GlobalC::exx_info.info_global.cal_exx ) { - if(GlobalV::GAMMA_ONLY_LOCAL) + if(isforce) { - GlobalC::exx_lri_double.cal_exx_force(); - fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.Fexx; + if(GlobalV::GAMMA_ONLY_LOCAL) + { + GlobalC::exx_lri_double.cal_exx_force(); + force_exx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.force_exx; + } + else + { + GlobalC::exx_lri_complex.cal_exx_force(); + force_exx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.force_exx; + } } - else + if(isstress) { - GlobalC::exx_lri_complex.cal_exx_force(); - fexx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.Fexx; + if(GlobalV::GAMMA_ONLY_LOCAL) + { + GlobalC::exx_lri_double.cal_exx_stress(); + stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_double.stress_exx; + } + else + { + GlobalC::exx_lri_complex.cal_exx_stress(); + stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * GlobalC::exx_lri_complex.stress_exx; + } } } #endif @@ -282,7 +299,7 @@ void Force_Stress_LCAO::getForceStress( // Force contribution from exx if( GlobalC::exx_info.info_global.cal_exx ) { - fcs(iat,i) += fexx(iat,i); + fcs(iat,i) += force_exx(iat,i); } #endif //VDW force of vdwd2 or vdwd3 @@ -517,6 +534,13 @@ void Force_Stress_LCAO::getForceStress( { scs(i, j) += stress_dftu(i, j); } +#ifdef __EXX + // Stress contribution from exx + if( GlobalC::exx_info.info_global.cal_exx ) + { + scs(i,j) += stress_exx(i,j); + } +#endif } } @@ -763,6 +787,7 @@ void Force_Stress_LCAO::calForcePwPart( ModuleBase::matrix &fcc, ModuleBase::matrix &fscc) { + ModuleBase::TITLE("Force_Stress_LCAO","calForcePwPart"); //-------------------------------------------------------- // local pseudopotential force: // use charge density; plane wave; local pseudopotential; @@ -863,6 +888,7 @@ void Force_Stress_LCAO::calStressPwPart( ModuleBase::matrix& sigmaxc ) { + ModuleBase::TITLE("Force_Stress_LCAO","calStressPwPart"); //-------------------------------------------------------- // local pseudopotential stress: // use charge density; plane wave; local pseudopotential; diff --git a/source/src_pw/forces.cpp b/source/src_pw/forces.cpp index a6c6f60b45..5b488f0fb5 100644 --- a/source/src_pw/forces.cpp +++ b/source/src_pw/forces.cpp @@ -430,6 +430,7 @@ void Forces::print(const std::string& name, const ModuleBase::matrix& f, bool ry void Forces::cal_force_loc(ModuleBase::matrix& forcelc, ModulePW::PW_Basis* rho_basis) { + ModuleBase::TITLE("Forces", "cal_force_loc"); ModuleBase::timer::tick("Forces", "cal_force_loc"); std::complex<double>* aux = new std::complex<double>[rho_basis->nmaxgr]; @@ -480,6 +481,7 @@ void Forces::cal_force_loc(ModuleBase::matrix& forcelc, ModulePW::PW_Basis* rho_ #include "H_Ewald_pw.h" void Forces::cal_force_ew(ModuleBase::matrix& forceion, ModulePW::PW_Basis* rho_basis) { + ModuleBase::TITLE("Forces", "cal_force_ew"); ModuleBase::timer::tick("Forces", "cal_force_ew"); double fact = 2.0; @@ -643,6 +645,7 @@ void Forces::cal_force_ew(ModuleBase::matrix& forceion, ModulePW::PW_Basis* rho_ void Forces::cal_force_cc(ModuleBase::matrix& forcecc, ModulePW::PW_Basis* rho_basis) { + ModuleBase::TITLE("Forces", "cal_force_cc"); // recalculate the exchange-correlation potential. ModuleBase::matrix v(GlobalV::NSPIN, rho_basis->nrxx); @@ -924,6 +927,7 @@ void Forces::cal_force_nl(ModuleBase::matrix& forcenl, const psi::Psi<complex<do void Forces::cal_force_scc(ModuleBase::matrix& forcescc, ModulePW::PW_Basis* rho_basis) { + ModuleBase::TITLE("Forces", "cal_force_scc"); std::complex<double>* psic = new std::complex<double>[rho_basis->nmaxgr]; if (GlobalV::NSPIN == 1 || GlobalV::NSPIN == 4) diff --git a/source/src_pw/stress_func_cc.cpp b/source/src_pw/stress_func_cc.cpp index a13191bab8..0201b2f33d 100644 --- a/source/src_pw/stress_func_cc.cpp +++ b/source/src_pw/stress_func_cc.cpp @@ -7,6 +7,7 @@ //NLCC term, need to be tested void Stress_Func::stress_cc(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_basis, const bool is_pw) { + ModuleBase::TITLE("Stress_Func","stress_cc"); ModuleBase::timer::tick("Stress_Func","stress_cc"); double fact=1.0; diff --git a/source/src_pw/stress_func_ewa.cpp b/source/src_pw/stress_func_ewa.cpp index c581e20dcd..29d886cf25 100644 --- a/source/src_pw/stress_func_ewa.cpp +++ b/source/src_pw/stress_func_ewa.cpp @@ -6,7 +6,8 @@ //calcualte the Ewald stress term in PW and LCAO void Stress_Func::stress_ewa(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_basis, const bool is_pw) { - ModuleBase::timer::tick("Stress_Func","stress_ew"); + ModuleBase::TITLE("Stress_Func","stress_ewa"); + ModuleBase::timer::tick("Stress_Func","stress_ewa"); double charge=0; for(int it=0; it < GlobalC::ucell.ntype; it++) @@ -152,7 +153,7 @@ void Stress_Func::stress_ewa(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_ delete[] r2; delete[] irr; // this->print(GlobalV::ofs_running, "ewald stress", stression); - ModuleBase::timer::tick("Stress_Func","stress_ew"); + ModuleBase::timer::tick("Stress_Func","stress_ewa"); return; } diff --git a/source/src_pw/stress_func_gga.cpp b/source/src_pw/stress_func_gga.cpp index 49168acb73..00f1b6f09c 100644 --- a/source/src_pw/stress_func_gga.cpp +++ b/source/src_pw/stress_func_gga.cpp @@ -6,6 +6,7 @@ //calculate the GGA stress correction in PW and LCAO void Stress_Func::stress_gga(ModuleBase::matrix& sigma) { + ModuleBase::TITLE("Stress_Func","stress_gga"); ModuleBase::timer::tick("Stress_Func","stress_gga"); int func_type = XC_Functional::get_func_type(); diff --git a/source/src_pw/stress_func_har.cpp b/source/src_pw/stress_func_har.cpp index 3c5e5176f6..8fe570cc46 100644 --- a/source/src_pw/stress_func_har.cpp +++ b/source/src_pw/stress_func_har.cpp @@ -7,6 +7,7 @@ //calculate the Hartree part in PW or LCAO base void Stress_Func::stress_har(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_basis, const bool is_pw) { + ModuleBase::TITLE("Stress_Func","stress_har"); ModuleBase::timer::tick("Stress_Func","stress_har"); double shart; diff --git a/source/src_pw/stress_func_kin.cpp b/source/src_pw/stress_func_kin.cpp index ebfe8e194e..62a5d8b7d1 100644 --- a/source/src_pw/stress_func_kin.cpp +++ b/source/src_pw/stress_func_kin.cpp @@ -4,6 +4,9 @@ //calculate the kinetic stress in PW base void Stress_Func::stress_kin(ModuleBase::matrix& sigma, const psi::Psi<complex<double>>* psi_in) { + ModuleBase::TITLE("Stress_Func","stress_kin"); + ModuleBase::timer::tick("Stress_Func","stress_kin"); + double **gk; gk=new double* [3]; int npw; @@ -131,5 +134,6 @@ void Stress_Func::stress_kin(ModuleBase::matrix& sigma, const psi::Psi<complex<d delete[] gk[2]; delete[] gk; + ModuleBase::timer::tick("Stress_Func","stress_kin"); return; } diff --git a/source/src_pw/stress_func_loc.cpp b/source/src_pw/stress_func_loc.cpp index 507472af17..d0ae9449dc 100644 --- a/source/src_pw/stress_func_loc.cpp +++ b/source/src_pw/stress_func_loc.cpp @@ -6,6 +6,7 @@ //calculate local pseudopotential stress in PW or VL_dVL stress in LCAO void Stress_Func::stress_loc(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_basis, const bool is_pw) { + ModuleBase::TITLE("Stress_Func","stress_loc"); ModuleBase::timer::tick("Stress_Func","stress_loc"); double *dvloc = new double[rho_basis->npw]; diff --git a/source/src_pw/stress_func_print.cpp b/source/src_pw/stress_func_print.cpp index 2a41705f1c..9b8d796bd1 100644 --- a/source/src_pw/stress_func_print.cpp +++ b/source/src_pw/stress_func_print.cpp @@ -65,7 +65,6 @@ void Stress_Func::printstress_total(const ModuleBase::matrix& scs, bool ry) unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8; } // std::cout.setf(ios::fixed); - //GlobalV::ofs_running << std::setiosflags(ios::right); GlobalV::ofs_running << std::setprecision(6) << std::setiosflags(ios::showpos) << std::setiosflags(ios::fixed) << std::endl;

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