diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md index ca5041be81..afc14001a7 100644 --- a/docs/advanced/input_files/input-main.md +++ b/docs/advanced/input_files/input-main.md @@ -301,6 +301,8 @@ - [exx\_pca\_threshold](#exx_pca_threshold) - [exx\_c\_threshold](#exx_c_threshold) - [exx\_cs\_inv\_thr](#exx_cs_inv_thr) + - [shrink\_abfs\_pca\_thr](#shrink_abfs_pca_thr) + - [shrink\_lu\_inv\_thr](#shrink_lu_inv_thr) - [exx\_v\_threshold](#exx_v_threshold) - [exx\_dm\_threshold](#exx_dm_threshold) - [exx\_c\_grad\_threshold](#exx_c_grad_threshold) @@ -316,6 +318,10 @@ - [rpa\_ccp\_rmesh\_times](#rpa_ccp_rmesh_times) - [exx\_symmetry\_realspace](#exx_symmetry_realspace) - [out\_ri\_cv](#out_ri_cv) + - [out\_unshrinked\_v](#out_unshrinked_v) + - [exx\_coul\_moment](#exx_coul_moment) + - [exx\_rotate\_abfs](#exx_rotate_abfs) + - [exx\_multip\_moments\_threshold](#exx_multip_moments_threshold) - [Exact Exchange (PW)](#exact-exchange-pw) - [exxace](#exxace) - [exx\_gamma\_extrapolation](#exx_gamma_extrapolation) @@ -2945,6 +2951,18 @@ - **Description**: By default, the Coulomb matrix inversion required for obtaining LRI coefficients is performed using LU decomposition. However, this approach may suffer from numerical instabilities when a large set of auxiliary basis functions (ABFs) is employed. When exx_cs_inv_thr > 0, the inversion is instead carried out via matrix diagonalization. Eigenvalues smaller than exx_cs_inv_thr are discarded to improve numerical stability. A relatively safe and commonly recommended value is 1e-5. - **Default**: -1 +### shrink_abfs_pca_thr + +- **Type**: Real +- **Description**: Threshold to shrink the auxiliary basis for GW/RPA calculations. +- **Default**: -1 + +### shrink_lu_inv_thr + +- **Type**: Real +- **Description**: Threshold for obtaining the inverse of the overlap matrix by LU decomposition in the auxiliary-basis representation. +- **Default**: 1e-6 + ### exx_v_threshold - **Type**: Real @@ -3042,6 +3060,30 @@ - **Description**: Whether to output the coefficient tensor C(R) and ABFs-representation Coulomb matrix V(R) for each atom pair and cell in real space. - **Default**: false +### out_unshrinked_v + +- **Type**: Boolean +- **Description**: Whether to output the large Vq matrix in the unshrinked auxiliary basis. +- **Default**: false + +### exx_coul_moment + +- **Type**: Boolean +- **Description**: Whether to use the moment method for Coulomb calculation. +- **Default**: false + +### exx_rotate_abfs + +- **Type**: Boolean +- **Description**: Whether to rotate the auxiliary basis for Coulomb calculation. +- **Default**: false + +### exx_multip_moments_threshold + +- **Type**: Real +- **Description**: Threshold to screen multipole moments in Coulomb calculation. +- **Default**: 1e-10 + [back to top](#full-list-of-input-keywords) ## Exact Exchange (PW) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index bbfe0c1235..9f5785664f 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -676,6 +676,8 @@ OBJS_MODULE_RI=conv_coulomb_pot_k.o\ symmetry_rotation.o\ symmetry_rotation_output.o\ symmetry_irreducible_sector.o\ + gaussian_abfs.o\ + singular_value.o\ OBJS_PARALLEL=parallel_common.o\ parallel_global.o\ diff --git a/source/source_cell/k_vector_utils.cpp b/source/source_cell/k_vector_utils.cpp index e9922bc551..43439bb947 100644 --- a/source/source_cell/k_vector_utils.cpp +++ b/source/source_cell/k_vector_utils.cpp @@ -260,6 +260,7 @@ void kvec_mpi_k(K_Vectors& kv) std::vector wk_aux(kv.nkstot); std::vector kvec_c_aux(kv.nkstot * 3); std::vector kvec_d_aux(kv.nkstot * 3); + std::vector kvec_c_full_aux(kv.nkstot_full * 3); // collect and process in rank 0 if (GlobalV::MY_RANK == 0) @@ -274,6 +275,9 @@ void kvec_mpi_k(K_Vectors& kv) kvec_d_aux[3 * ik] = kv.kvec_d[ik].x; kvec_d_aux[3 * ik + 1] = kv.kvec_d[ik].y; kvec_d_aux[3 * ik + 2] = kv.kvec_d[ik].z; + kvec_c_full_aux[3 * ik] = kv.kvec_c_full[ik].x; + kvec_c_full_aux[3 * ik + 1] = kv.kvec_c_full[ik].y; + kvec_c_full_aux[3 * ik + 2] = kv.kvec_c_full[ik].z; } } @@ -283,6 +287,7 @@ void kvec_mpi_k(K_Vectors& kv) Parallel_Common::bcast_double(wk_aux.data(), kv.nkstot); Parallel_Common::bcast_double(kvec_c_aux.data(), kv.nkstot * 3); Parallel_Common::bcast_double(kvec_d_aux.data(), kv.nkstot * 3); + Parallel_Common::bcast_double(kvec_c_full_aux.data(), kv.nkstot_full * 3); // process k point data in each processor kv.renew(kv.nks * kv.nspin); @@ -300,6 +305,9 @@ void kvec_mpi_k(K_Vectors& kv) kv.kvec_d[i].x = kvec_d_aux[k_index * 3]; kv.kvec_d[i].y = kvec_d_aux[k_index * 3 + 1]; kv.kvec_d[i].z = kvec_d_aux[k_index * 3 + 2]; + kv.kvec_c_full[i].x = kvec_c_full_aux[k_index * 3]; + kv.kvec_c_full[i].y = kvec_c_full_aux[k_index * 3 + 1]; + kv.kvec_c_full[i].z = kvec_c_full_aux[k_index * 3 + 2]; kv.wk[i] = wk_aux[k_index]; kv.isk[i] = isk_aux[k_index]; } diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index c5ab3402f3..e0759b9375 100644 --- a/source/source_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -87,6 +87,18 @@ void K_Vectors::set(const UnitCell& ucell, std::string skpt1; std::string skpt2; + if (!this->kc_done && this->kd_done) + { + for (size_t ik = 0; ik != this->nkstot_full; ++ik) + this->kvec_c_full[ik] = this->kvec_d[ik] * reciprocal_vec; + } + else if (this->kc_done && !this->kd_done) + { + for (size_t ik = 0; ik != this->nkstot_full; ++ik) + this->kvec_c_full[ik] = this->kvec_c[ik]; + } + + // (2) // only berry phase need all kpoints including time-reversal symmetry! // if symm_flag is not set, only time-reversal symmetry would be considered. @@ -182,6 +194,7 @@ void K_Vectors::renew(const int& kpoint_number) { kvec_c.resize(kpoint_number); kvec_d.resize(kpoint_number); + kvec_c_full.resize(kpoint_number); wk.resize(kpoint_number); isk.resize(kpoint_number); ngk.resize(kpoint_number); diff --git a/source/source_cell/klist.h b/source/source_cell/klist.h index e16b9d1642..46fa51be49 100644 --- a/source/source_cell/klist.h +++ b/source/source_cell/klist.h @@ -14,6 +14,7 @@ class K_Vectors public: std::vector> kvec_c; /// Cartesian coordinates of k points std::vector> kvec_d; /// Direct coordinates of k points + std::vector> kvec_c_full; // Cartesian coordinates of full k mesh match with nkstot_full std::vector wk; /// wk, weight of k points diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 00b317ce8e..d37d2da516 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -1,4 +1,5 @@ #include "source_base/mathzone.h" +#include "source_base/parallel_common.h" #include "source_base/parallel_global.h" #define private public #include "source_io/module_parameter/parameter.h" @@ -237,6 +238,8 @@ TEST_F(KlistParaTest, Set) ModuleSymmetry::Symmetry::symm_flag = 1; kv->set(ucell,symm, k_file, kv->nspin, ucell.G, ucell.latvec, GlobalV::ofs_running); EXPECT_EQ(kv->get_nkstot(), 35); + EXPECT_EQ(kv->get_nkstot_full(), 512); + EXPECT_GT(kv->get_nkstot_full(), kv->get_nkstot()); EXPECT_TRUE(kv->kc_done); EXPECT_TRUE(kv->kd_done); if (GlobalV::NPROC == 4) @@ -254,6 +257,64 @@ TEST_F(KlistParaTest, Set) EXPECT_EQ(kv->get_nks(), 17); } } + std::vector local_kvec_c_full(kv->kvec_c_full.size() * 3); + for (size_t ik = 0; ik < kv->kvec_c_full.size(); ++ik) + { + local_kvec_c_full[3 * ik] = kv->kvec_c_full[ik].x; + local_kvec_c_full[3 * ik + 1] = kv->kvec_c_full[ik].y; + local_kvec_c_full[3 * ik + 2] = kv->kvec_c_full[ik].z; + } + const int local_count = static_cast(local_kvec_c_full.size()); + std::vector counts; + std::vector displs; + std::vector pools; + if (GlobalV::MY_RANK == 0) + { + counts.resize(GlobalV::NPROC); + pools.resize(GlobalV::NPROC); + } + MPI_Gather(&local_count, 1, MPI_INT, counts.data(), 1, MPI_INT, 0, MPI_COMM_WORLD); + MPI_Gather(&GlobalV::MY_POOL, 1, MPI_INT, pools.data(), 1, MPI_INT, 0, MPI_COMM_WORLD); + + std::vector gathered_kvec_c_full; + if (GlobalV::MY_RANK == 0) + { + displs.resize(GlobalV::NPROC, 0); + for (int irank = 1; irank < GlobalV::NPROC; ++irank) + { + displs[irank] = displs[irank - 1] + counts[irank - 1]; + } + gathered_kvec_c_full.resize(displs.back() + counts.back()); + } + MPI_Gatherv(local_kvec_c_full.data(), + local_count, + MPI_DOUBLE, + gathered_kvec_c_full.data(), + counts.data(), + displs.data(), + MPI_DOUBLE, + 0, + MPI_COMM_WORLD); + if (GlobalV::MY_RANK == 0) + { + for (int irank = 0; irank < GlobalV::NPROC; ++irank) + { + for (int jrank = irank + 1; jrank < GlobalV::NPROC; ++jrank) + { + if (pools[irank] != pools[jrank]) + { + continue; + } + ASSERT_EQ(counts[irank], counts[jrank]); + for (int i = 0; i < counts[irank]; ++i) + { + EXPECT_NEAR(gathered_kvec_c_full[displs[irank] + i], + gathered_kvec_c_full[displs[jrank] + i], + 1e-12); + } + } + } + } ClearUcell(); if (GlobalV::MY_RANK == 0) { diff --git a/source/source_hamilt/module_xc/exx_info.h b/source/source_hamilt/module_xc/exx_info.h index c9584f9b60..1d5c5ede4e 100644 --- a/source/source_hamilt/module_xc/exx_info.h +++ b/source/source_hamilt/module_xc/exx_info.h @@ -2,6 +2,7 @@ #define EXX_INFO_H #include "source_lcao/module_ri/conv_coulomb_pot_k.h" +#include "xc_functional.h" #include #include @@ -17,7 +18,7 @@ struct Exx_Info // Fock: // "alpha": "0" - // "singularity_correction": "limits" / "spencer" / "revised_spencer" + // "singularity_correction": "limits" / "spencer" / "revised_spencer" / "massidda" / "carrier" // "lambda": "0.3" // "Rcut" // Erfc: @@ -53,9 +54,12 @@ struct Exx_Info const std::map>> &coulomb_param; bool real_number = false; + bool coul_moment = false; + bool rotate_abfs = false; double pca_threshold = 0; std::vector files_abfs; + std::vector files_shrink_abfs; double C_threshold = 0; double V_threshold = 0; double dm_threshold = 0; @@ -68,6 +72,13 @@ struct Exx_Info double kmesh_times = 4; double Cs_inv_thr = -1; + double shrink_abfs_pca_thr = -1; + double shrink_LU_inv_thr = 1e-6; + double multip_moments_threshold = 1e-10; + double exx_cs_inv_thr = -1; + + int abfs_Lmax = 0; // tmp + Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global) : coulomb_param(info_global.coulomb_param) { @@ -94,12 +105,9 @@ struct Exx_Info } }; -//========================================================== -// EXPLAIN : define "GLOBAL CLASS" -//========================================================== namespace GlobalC { extern Exx_Info exx_info; -} // namespace GlobalC +} #endif diff --git a/source/source_hsolver/hsolver_lcaopw.cpp b/source/source_hsolver/hsolver_lcaopw.cpp index 2167330705..cb9e6d0784 100644 --- a/source/source_hsolver/hsolver_lcaopw.cpp +++ b/source/source_hsolver/hsolver_lcaopw.cpp @@ -9,6 +9,7 @@ #include "source_hsolver/diago_iter_assist.h" #include "source_io/module_parameter/parameter.h" #include "source_estate/elecstate_tools.h" +#include "source_hamilt/module_xc/exx_info.h" #ifdef __EXX diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index 3c074fab57..73a3344968 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -411,9 +411,7 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell, if (inp.rpa) { RPA_LRI rpa_lri_double(GlobalC::exx_info.info_ri); - rpa_lri_double.cal_postSCF_exx(*dm, MPI_COMM_WORLD, ucell, kv, orb); - rpa_lri_double.init(MPI_COMM_WORLD, kv, orb.cutoffs()); - rpa_lri_double.out_for_RPA(ucell, pv, *psi, pelec); + rpa_lri_double.postSCF(ucell, MPI_COMM_WORLD, *dm, pelec, kv, orb, pv, *psi); } #endif diff --git a/source/source_io/module_hs/single_R_io.cpp b/source/source_io/module_hs/single_R_io.cpp index a8e7e3cace..bba94c345e 100644 --- a/source/source_io/module_hs/single_R_io.cpp +++ b/source/source_io/module_hs/single_R_io.cpp @@ -6,7 +6,7 @@ inline void write_data(std::ofstream& ofs, const double& data) { - ofs << " " << data; + ofs << " " << std::fixed << std::scientific << std::setprecision(16) << data; } inline void write_data(std::ofstream& ofs, const std::complex& data) { @@ -68,7 +68,6 @@ void ModuleIO::output_single_R(std::ofstream& ofs, if (!reduce || GlobalV::DRANK == 0) { long long nonzeros_count = 0; - ofs << std::fixed << std::scientific << std::setprecision(8); for (int col = 0; col < PARAM.globalv.nlocal; ++col) { if (std::abs(line[col]) > sparse_threshold) diff --git a/source/source_io/module_hs/write_vxc.hpp b/source/source_io/module_hs/write_vxc.hpp index 52e70e2514..6b820c149a 100644 --- a/source/source_io/module_hs/write_vxc.hpp +++ b/source/source_io/module_hs/write_vxc.hpp @@ -190,7 +190,7 @@ void write_Vxc(const int nspin, { vxcs_op_ao[is] = new hamilt::Veff>( &vxc_k_ao, kv.kvec_d, potxc, &vxcs_R_ao[is], &ucell, orb_cutoff, &gd, nspin); - + vxcs_op_ao[is]->set_current_spin(is); vxcs_op_ao[is]->contributeHR(); } std::vector> e_orb_locxc; // orbital energy (local XC) diff --git a/source/source_io/module_hs/write_vxc_r.hpp b/source/source_io/module_hs/write_vxc_r.hpp index 04c01d80ca..4fe994d44a 100644 --- a/source/source_io/module_hs/write_vxc_r.hpp +++ b/source/source_io/module_hs/write_vxc_r.hpp @@ -100,6 +100,7 @@ void write_Vxc_R(const int nspin, orb_cutoff, &gd, nspin); + vxcs_op_ao[is]->set_current_spin(is); vxcs_op_ao[is]->contributeHR(); #ifdef __EXX if (GlobalC::exx_info.info_global.cal_exx) diff --git a/source/source_io/module_parameter/input_conv.cpp b/source/source_io/module_parameter/input_conv.cpp index c83b46ecd6..7f202fdf9e 100644 --- a/source/source_io/module_parameter/input_conv.cpp +++ b/source/source_io/module_parameter/input_conv.cpp @@ -6,15 +6,15 @@ #include "source_cell/unitcell.h" #include "source_estate/occupy.h" #include "source_hamilt/module_surchem/surchem.h" +#include "source_hamilt/module_xc/exx_info.h" #include "../module_unk/berryphase.h" #include "source_io/module_parameter/parameter.h" +#include "source_io/module_restart/restart.h" #include "source_relax/ions_move_basic.h" #include "source_relax/lattice_change_basic.h" #include -#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info -#include "source_hamilt/module_xc/xc_functional.h" // use XC_Functional #ifdef __EXX #include "source_lcao/module_ri/exx_abfs-jle.h" #endif @@ -43,10 +43,6 @@ #include "source_hsolver/hsolver_lcao.h" #include "source_hsolver/hsolver_pw.h" #include "source_md/md_func.h" - -#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107 - -#include "source_io/module_restart/restart.h" #include "source_relax/bfgs_basic.h" #include "source_relax/ions_move_cg.h" @@ -82,7 +78,6 @@ void Input_Conv::read_td_efield() { elecstate::H_TDDFT_pw::dt = PARAM.mdp.md_dt / PARAM.inp.estep_per_md / ModuleBase::AU_to_FS; } - elecstate::H_TDDFT_pw::dt_int = elecstate::H_TDDFT_pw::dt; // space domain parameters @@ -181,7 +176,7 @@ void Input_Conv::Convert() GlobalV::KPAR = PARAM.inp.kpar; - + #ifdef __LCAO @@ -262,7 +257,7 @@ void Input_Conv::Convert() read_td_efield(); #endif // __LCAO - + //---------------------------------------------------------- // about restart, // Peize Lin add 2020-04-04 @@ -278,12 +273,13 @@ void Input_Conv::Convert() ModuleBase::GlobalFunc::MAKE_DIR(GlobalC::restart.folder); if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "hse" + || dft_functional_lower == "opt_orb" || dft_functional_lower == "scan0") { GlobalC::restart.info_save.save_charge = true; GlobalC::restart.info_save.save_H = true; } - else if ( dft_functional_lower == "muller" || dft_functional_lower == "power" - || dft_functional_lower == "wp22" + else if ( dft_functional_lower == "muller" || dft_functional_lower == "power" + || dft_functional_lower == "wp22" || dft_functional_lower == "cwp22" ) // added by jghan, 2024-07-07 { GlobalC::restart.info_save.save_charge = true; @@ -303,22 +299,23 @@ void Input_Conv::Convert() GlobalC::restart.folder = PARAM.globalv.global_readin_dir + "restart/"; if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "hse" + || dft_functional_lower == "opt_orb" || dft_functional_lower == "scan0" || dft_functional_lower == "lc_pbe" - || dft_functional_lower == "lc_wpbe" + || dft_functional_lower == "lc_wpbe" || dft_functional_lower == "lrc_wpbe" || dft_functional_lower == "lrc_wpbeh" || dft_functional_lower == "cam_pbeh") { GlobalC::restart.info_load.load_charge = true; GlobalC::restart.info_load.load_H = true; } - else if ( dft_functional_lower == "muller" || dft_functional_lower == "power" - || dft_functional_lower == "wp22" + else if ( dft_functional_lower == "muller" || dft_functional_lower == "power" + || dft_functional_lower == "wp22" || dft_functional_lower == "cwp22" ) // added by jghan, 2024-07-07 { GlobalC::restart.info_load.load_charge = true; GlobalC::restart.info_load.load_H = true; - } + } else { GlobalC::restart.info_load.load_charge = true; } @@ -332,13 +329,14 @@ void Input_Conv::Convert() PARAM.inp.dft_functional.end(), dft_functional_lower.begin(), tolower); + bool generate_opt_orb = false; if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "b3lyp" || dft_functional_lower == "hse" || dft_functional_lower == "scan0" || dft_functional_lower == "muller" || dft_functional_lower == "power" - || dft_functional_lower == "cwp22" || dft_functional_lower == "wp22" + || dft_functional_lower == "cwp22" || dft_functional_lower == "wp22" || dft_functional_lower == "lc_pbe" - || dft_functional_lower == "lc_wpbe" + || dft_functional_lower == "lc_wpbe" || dft_functional_lower == "lrc_wpbe" || dft_functional_lower == "lrc_wpbeh" || dft_functional_lower == "cam_pbeh") @@ -362,7 +360,7 @@ void Input_Conv::Convert() for(std::size_t i=0; i #include - // It stores all input parameters both defined in INPUT file and not defined in // INPUT file struct Input_para @@ -60,6 +59,7 @@ struct Input_para std::string orbital_dir = ""; ///< directory of orbital file std::string read_file_dir = "auto"; ///< directory of files for reading bool restart_load = false; + std::string wannier_card = "none"; ///< input card for wannier functions. int mem_saver = 0; ///< 1: save psi when nscf calculation. int diago_proc = 0; ///< the number of procs used to diag. mohan add 2012-01-13 int nbspline = -1; ///< the order of B-spline basis(>=0) if it is -1 (default) @@ -83,7 +83,7 @@ struct Input_para bool pseudo_mesh = false; ///< 0: use msh to normalize radial wave functions; 1: ///< use mesh, which is used in QE. int nspin = 1; ///< LDA ; LSDA ; non-linear spin - int pw_diag_nmax = 50; ///< max number of iterations for pw diagonalization + int pw_diag_nmax = 50; double pw_diag_thr = 0.01; ///< used in cg method bool diago_smooth_ethr = false; ///< smooth ethr for iter methods int pw_diag_ndim = 4; ///< dimension of workspace for Davidson diagonalization @@ -124,9 +124,9 @@ struct Input_para bool lspinorb = false; ///< consider the spin-orbit interaction bool noncolin = false; ///< using non-collinear-spin - double soc_lambda = 1.0; ///< The fraction of SOC based on scalar relativity (SR) of the pseudopotential - - int dfthalf_type = 0; ///< DFT-1/2 type, 0:off, 1: shell DFT-1/2 + double soc_lambda = 1.0; ///< The fraction of averaged SOC pseudopotential + ///< is given by (1-soc_lambda) + int dfthalf_type = 0; ///< DFT-1/2 type, 0:off, 1:shell DFT-1/2 // ============== #Parameters (3.LCAO) =========================== int nb2d = 0; ///< matrix 2d division. @@ -151,7 +151,7 @@ struct Input_para // int bessel_nao_lmax; ///< lmax used in descriptor // ============== #Parameters (4.Relaxation) =========================== - std::vector relax_method = {"cg","1"}; ///< methods to move_ion: sd, bfgs, cg... + std::vector relax_method = {"cg", "1"}; ///< methods to move_ion: sd, bfgs, cg... bool relax_new = true; bool relax = false; ///< allow relaxation along the specific direction double relax_scale_force = 0.5; @@ -248,9 +248,6 @@ struct Input_para std::vector of_ml_chi_qnl = {1.0}; ///< Hyperparameter: tanh_qnl = tanh(chi_qnl * qnl) bool of_ml_local_test = false; ///< Test: read in the density, and output the F and Pauli potential - // ML EXX, temporarily located here, sunliang - bool ml_exx = false; ///< Use ML EXX or not - // ============== #Parameters (7.stochastic DFT) =========================== int method_sto = 2; ///< different methods for sdft, 1: slow, less memory 2: ///< fast, more memory @@ -263,6 +260,7 @@ struct Input_para int seed_sto = 0; ///< random seed for sDFT double initsto_ecut = 0.0; ///< maximum ecut to init stochastic bands int initsto_freq = 0; ///< frequency to init stochastic orbitals when running md + bool ml_exx = false; ///< use ML EXX or not // ============== #Parameters (8.DeepKS) =========================== //========================================================== @@ -272,8 +270,7 @@ struct Input_para ///< descriptors for training, wenfei 2022-1-12 int deepks_out_freq_elec = 0; ///< (need libnpy) frequency of electronic iteration to output ///< descriptors and labels, default is 0, which means no output until convergence - std::string deepks_out_base = "none"; ///< (need libnpy) base functional for output files, with dft_functional as target functional - /// default is "none", which means no base functional + std::string deepks_out_base = "none"; ///< (need libnpy) base functional for output files bool deepks_scf = false; ///< (need libnpy and libtorch) if set to true, a trained model ///< would be needed to calculate V_delta and F_delta int deepks_bandgap = 0; ///< for bandgap label. QO added 2021-12-15 @@ -292,8 +289,9 @@ struct Input_para double bessel_descriptor_sigma = 0.1; ///< spherical bessel smearing_sigma // ============== #Parameters (9.rt-tddft) =========================== - double td_dt = -1.0; ///< time step for propagation - int estep_per_md = 1; ///< number of electronic steps per MD step + double td_dt = -1.0; ///< time step for propagation + int estep_per_md = 1; ///< number of electronic steps per MD step + double td_force_dt = 0.02; ///<"fs" bool td_vext = false; ///< add extern potential or not // std::string td_vext_dire = "1"; ///< vext direction std::vector td_vext_dire = {1}; ///< vector of vext direction @@ -304,10 +302,11 @@ struct Input_para int propagator = 0; ///< method of propagator int td_stype = 0; ///< type of space domain 0 : length gauge 1: velocity gauge std::string td_ttype = "0"; ///< type of time domain - ///< 0: Gaussian type function. - ///< 1: Trapezoid type function. - ///< 2: Trigonometric functions, sin^2. - ///< 3: Heaviside step function. + ///< 0 Gauss type function. + ///< 1 trapezoid type function. + ///< 2 Trigonometric functions, sin^2. + ///< 3 heaviside function. + ///< 4 HHG function. int td_tstart = 1; int td_tend = 1000; @@ -368,9 +367,10 @@ struct Input_para = {}; ///< the number of basis functions for each atom type used in FHI-aims (for benchmark) // ============== #Parameters (11.Output) =========================== bool out_stru = false; ///< outut stru file each ion step - int out_freq_elec = 0; ///< print information every few electronic steps - int out_freq_ion = 0; ///< print information every few ionic steps - int out_freq_td = 0; ///< print information every few completed electronic iterations in RT-TDDFT + int out_freq_elec = 0; ///< the frequency of electronic iter to output charge and wavefunction + int out_freq_ion = 0; ///< the frequency ( >= 0 ) of ionic step to output charge density; + ///< 0: output only when ion steps are finished + int out_freq_td = 0; ///< output interval in RT-TDDFT std::vector out_chg = {0, 3}; ///< output charge density. 0: no; 1: yes std::vector out_xc_r = {-1, 3}; ///< output xc(r). -1: no; >=0: output the order of xc(r) std::vector out_pot = {0, 8}; ///< output potential @@ -383,6 +383,7 @@ struct Input_para std::string out_level = "ie"; ///< control the output information. std::vector out_dmr = {0, 8}; ///< output density matrix in real space DM(R) std::vector out_dmk = {0, 8}; ///< output density matrix in reciprocal space DM(k) + bool out_bandgap = false; ///< QO added for bandgap printing std::vector out_mat_hs = {0, 8}; ///< output H matrix and S matrix in local basis. std::vector out_mat_tk = {0, 8}; ///< output T(k) matrix in local basis. std::vector out_mat_l = {0, 8}; ///< output L matrix in local basis. @@ -394,6 +395,7 @@ struct Input_para ///< KS-orbital representation. bool out_mat_xc2 = false; ///< output exchange-correlation matrix Vxc(R) in NAO representation. bool out_eband_terms = false; ///< output the band energy terms separately + int out_interval = 1; bool out_app_flag = true; ///< whether output r(R), H(R), S(R), T(R), and dH(R) matrices ///< in an append manner during MD liuyu 2023-03-20 int out_ndigits = 8; ///< Assuming 8 digits precision is needed for matrices output @@ -406,16 +408,16 @@ struct Input_para int out_current = 0; ///< output the current or not bool out_current_k = false; ///< output tddft current for all k points bool out_vecpot = false; ///< output the vector potential or not + std::vector cal_symm_repr = {0, 3}; ///< output the symmetry representation matrix bool restart_save = false; ///< restart //Peize Lin add 2020-04-04 bool rpa = false; ///< rpa calculation std::vector out_pchg = {}; ///< specify the bands to be calculated for partial charge std::vector out_wfc_norm = {}; ///< specify the bands to be calculated for norm of wfc std::vector out_wfc_re_im = {}; ///< specify the bands to be calculated for real and imaginary parts of wfc - bool if_separate_k = false; ///< whether to write partial charge for all k-points to individual files or merge them - std::vector out_elf = {0, 3}; ///< output the electron localization function (ELF). 0: no; 1: yes - std::vector cal_symm_repr = {0, 3}; ///< output the symmetry representation matrix - int out_spillage = 0; ///< output the spillage of the wave function - std::string spillage_outdir = "./"; ///< output directory for spillage + bool if_separate_k = false; ///< whether to write partial charge for all k-points to individual files or merge them + std::vector out_elf = {0, 3}; ///< output the electron localization function (ELF). 0: no; 1: yes + int out_spillage = 0; ///< output the spillage of the wave function + std::string spillage_outdir = "./"; ///< output directory for spillage // ============== #Parameters (12.Postprocess) =========================== double dos_emin_ev = -15.0; @@ -550,14 +552,21 @@ struct Input_para ///< calculating Columb potential is to that of atomic orbitals int exx_opt_orb_lmax = 0; ///< the maximum l of the spherical Bessel functions for opt ABFs double exx_opt_orb_ecut = 0.0; ///< the cut-off of plane wave expansion for opt ABFs - double exx_opt_orb_tolerence = 1E-12; ///< the threshold when solving for the zeros of spherical Bessel + double exx_opt_orb_tolerence = 0.0; ///< the threshold when solving for the zeros of spherical Bessel ///< functions for opt ABFs bool exx_symmetry_realspace = true; ///< whether to reduce the real-space sector in when using symmetry=1 in EXX calculation double rpa_ccp_rmesh_times = 10.0; ///< how many times larger the radial mesh required for ///< calculating Columb potential is to that of atomic orbitals double exx_cs_inv_thr = -1; ///< threshold to inverse Vq in abfs for generating Cs + double shrink_abfs_pca_thr = -1; ///< threshold to shrink auxiliary basis for GW/RPA + double shrink_LU_inv_thr + = 1e-6; ///< threshold to get inverse of overlap matrix by LU decomposition in auxiliary basis representation bool out_ri_cv = false; ///< Whether to output the coefficient tensor C and ABFs-representation Coulomb matrix V + bool out_unshrinked_v = false; ///< whether to output the large Vq matrix in unshrinked auxiliary basis + bool exx_coul_moment = false; ///< whether to use moment method for Coulomb calculation + bool exx_rotate_abfs = false; ///< whether to rotate auxiliary basis for Coulomb calculation + double exx_multip_moments_threshold = 1e-10; ///< threshold to screen multipole moments in Coulomb calculation // ============== #Parameters (16.dft+u) ====================== // DFT+U Xin Qu added on 2020-10-29 int dft_plus_u = 0; ///< 0: standard DFT calculation (default) @@ -638,7 +647,7 @@ struct Input_para bool test_stress = false; ///< test the stress. bool test_skip_ewald = false; ///< variables for test only int test_atom_input = false; ///< variables for test_atom_input only - // int test_symmetry = false; ///< variables for test_lattice only + int test_symmetry = false; ///< variables for test_lattice only int test_wf = 0; ///< variables for test_wf only int test_grid = false; ///< variables for test_grid only int test_charge = false; ///< variables for test_vloc only @@ -659,46 +668,45 @@ struct Input_para // EXX for planewave basis, rhx0820 2025-03-10 bool exxace = true; // exxace, exact exchange for planewave basis, https://doi.org/10.1021/acs.jctc.6b00092 bool exx_gamma_extrapolation = true; // gamma point extrapolation for exx, https://doi.org/10.1103/PhysRevB.79.205114 - std::string exx_thr_type = "density"; // threshold type for exx outer loop, energy or density - double exx_ene_thr = 1e-5; // threshold for exx outer loop when exx_thr_type = energy - double ecutexx = 0.0; // energy cutoff for exx calculation, Ry + std::string exx_thr_type = "density"; ///< threshold type for exx outer loop + double exx_ene_thr = 1e-5; ///< threshold when exx_thr_type = energy + double ecutexx = 0.0; ///< energy cutoff for exx calculation, Ry // ==== #Parameters (23.XC external parameterization) ======== /* * the following two sets of parameters are for the XC parameterization. * The first element should be the LibXC id, to assign the analytical * form of the eXchange and Correlation part of the functional. - * + * * Starting from the second parameter, the parameters are the coefficients * of the functional. For example the M06-L functional, one should refer * to the source file (source code of LibXC) - * + * * src/mgga_x_m06l.c - * + * * the implementation can be found in the file - * + * * src/maple2c/mgga_exc/mgga_x_m06l.c. - * + * * There are 18 parameters for the exchange part, so the whole length of * the xc_exch_ext should be 19. (MGGA_X_M06L, id = 203) - * + * * Likewise, the correlation part can be found in corresponding files. - * + * * PBE functional is used as the default functional for XCPNet. */ // src/gga_x_pbe.c std::vector xc_exch_ext = { - 101, 0.8040, 0.2195149727645171}; + 101, 0.8040, 0.2195149727645171}; // src/gga_c_pbe.c std::vector xc_corr_ext = { - 130, 0.06672455060314922, 0.031090690869654895034, 1.00000}; + 130, 0.06672455060314922, 0.031090690869654895034, 1.00000}; // ============== #Parameters (24.td-ofdft) =========================== - bool of_cd = false; ///< add CD potential or not https://doi.org/10.1103/PhysRevB.98.144302 - double of_mCD_alpha = 1.0; /// parameter of modified CD Potential - - // ============== #Parameters (25.uncommon hardware) ================= - int dsp_count = 4; /// the count of dsp hardwares in one node + bool of_cd = false; ///< add CD potential or not + double of_mCD_alpha = 1.0; ///< parameter of modified CD potential + // ============== #Parameters (25.uncommon hardware) ================== + int dsp_count = 4; ///< count of DSP hardwares in one node }; #endif diff --git a/source/source_io/module_parameter/read_input_item_exx_dftu.cpp b/source/source_io/module_parameter/read_input_item_exx_dftu.cpp index 123cbd1805..8daa6224b8 100644 --- a/source/source_io/module_parameter/read_input_item_exx_dftu.cpp +++ b/source/source_io/module_parameter/read_input_item_exx_dftu.cpp @@ -564,6 +564,42 @@ void ReadInput::item_exx() read_sync_bool(input.out_ri_cv); this->add_item(item); } + { + Input_Item item("out_unshrinked_v"); + item.annotation = "whether to output the large Vq matrix in unshrinked auxiliary basis"; + read_sync_bool(input.out_unshrinked_v); + this->add_item(item); + } + { + Input_Item item("exx_coul_moment"); + item.annotation = "whether to use moment method for Coulomb calculation"; + read_sync_bool(input.exx_coul_moment); + this->add_item(item); + } + { + Input_Item item("exx_rotate_abfs"); + item.annotation = "whether to rotate auxiliary basis for Coulomb calculation"; + read_sync_bool(input.exx_rotate_abfs); + this->add_item(item); + } + { + Input_Item item("exx_multip_moments_threshold"); + item.annotation = "threshold to screen multipole moments in Coulomb calculation"; + read_sync_double(input.exx_multip_moments_threshold); + this->add_item(item); + } + { + Input_Item item("shrink_abfs_pca_thr"); + item.annotation = "threshold to shrink auxiliary basis for GW/RPA"; + read_sync_double(input.shrink_abfs_pca_thr); + this->add_item(item); + } + { + Input_Item item("shrink_lu_inv_thr"); + item.annotation = "threshold to get inverse of overlap matrix by LU decomposition in auxiliary basis representation"; + read_sync_double(input.shrink_LU_inv_thr); + this->add_item(item); + } } void ReadInput::item_dftu() { diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index 672827d1d0..94c5e8e69b 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -3,8 +3,8 @@ remove_definitions(-D__CUDA) remove_definitions(-D__ROCM) remove_definitions(-D__EXX) -install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) -install(FILES INPUTs DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +configure_file(INPUTs ${CMAKE_CURRENT_BINARY_DIR}/INPUTs COPYONLY) AddTest( TARGET MODULE_IO_input_test_para @@ -82,7 +82,7 @@ AddTest( SOURCES write_wfc_nao_test.cpp ../module_output/filename.cpp ../module_wf/write_wfc_nao.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../module_output/binstream.cpp ) -install(FILES write_wfc_nao_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +configure_file(write_wfc_nao_para.sh ${CMAKE_CURRENT_BINARY_DIR}/write_wfc_nao_para.sh COPYONLY) find_program(BASH bash) add_test(NAME MODULE_IO_write_wfc_nao_para COMMAND ${BASH} write_wfc_nao_para.sh @@ -289,4 +289,3 @@ AddTest( TARGET MODULE_IO_write_elf_logic_test SOURCES write_elf_logic_test.cpp ) - diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h index 4d54e89778..9efdfc2c70 100644 --- a/source/source_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -13,11 +13,10 @@ #include "source_lcao/FORCE_STRESS.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_rt/evolve_elec.h" -#include "source_lcao/module_rt/td_velocity.h" #include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_hsolver/hsolver_lcao.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" #include "source_io/module_restart/restart.h" #include "source_md/md_func.h" #include "source_relax/bfgs_basic.h" @@ -29,11 +28,6 @@ #endif #undef private bool berryphase::berry_phase_flag = false; - -int TD_Velocity::out_current; -bool TD_Velocity::out_current_k; -bool TD_Velocity::out_vecpot; -bool TD_Velocity::init_vecpot_file; double elecstate::Gatefield::zgate = 0.5; bool elecstate::Gatefield::relax = false; bool elecstate::Gatefield::block = false; @@ -59,9 +53,6 @@ double elecstate::H_TDDFT_pw::dt_int; double elecstate::H_TDDFT_pw::lcut1; double elecstate::H_TDDFT_pw::lcut2; -bool TD_Velocity::tddft_velocity; -bool TD_Velocity::out_mat_R; - // Gaussian int elecstate::H_TDDFT_pw::gauss_count; std::vector elecstate::H_TDDFT_pw::gauss_omega; // time(a.u.)^-1 diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index b723f4362c..2ef0f51817 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -296,7 +296,12 @@ TEST_F(InputParaTest, ParaRead) EXPECT_DOUBLE_EQ(param.inp.rpa_ccp_rmesh_times, 10.0); EXPECT_EQ(param.inp.exx_opt_orb_lmax, 0); EXPECT_DOUBLE_EQ(param.inp.exx_opt_orb_ecut, 0.0); - EXPECT_DOUBLE_EQ(param.inp.exx_opt_orb_tolerence, 1E-12); + EXPECT_DOUBLE_EQ(param.inp.exx_opt_orb_tolerence, 0.0); + EXPECT_DOUBLE_EQ(param.inp.shrink_abfs_pca_thr, 0.02); + EXPECT_DOUBLE_EQ(param.inp.shrink_LU_inv_thr, 1e-5); + EXPECT_TRUE(param.inp.exx_coul_moment); + EXPECT_TRUE(param.inp.exx_rotate_abfs); + EXPECT_DOUBLE_EQ(param.inp.exx_multip_moments_threshold, 1e-12); EXPECT_FALSE(param.inp.noncolin); EXPECT_FALSE(param.inp.lspinorb); EXPECT_DOUBLE_EQ(param.inp.soc_lambda, 1.0); @@ -364,8 +369,6 @@ TEST_F(InputParaTest, ParaRead) EXPECT_EQ(param.inp.of_full_pw_dim, 0); EXPECT_FALSE(param.inp.of_read_kernel); EXPECT_EQ(param.inp.of_kernel_file, "WTkernel.txt"); - EXPECT_FALSE(param.inp.of_cd); - EXPECT_DOUBLE_EQ(param.inp.of_mCD_alpha,1.0); EXPECT_DOUBLE_EQ(param.inp.of_xwm_kappa, 1.); EXPECT_DOUBLE_EQ(param.inp.of_xwm_rho_ref, 1.); EXPECT_EQ(param.inp.device, "cpu"); diff --git a/source/source_io/test/single_R_io_test.cpp b/source/source_io/test/single_R_io_test.cpp index 735ed7f60c..9454349d0d 100644 --- a/source/source_io/test/single_R_io_test.cpp +++ b/source/source_io/test/single_R_io_test.cpp @@ -60,9 +60,46 @@ TEST(ModuleIOTest, OutputSingleR) std::ifstream ifs; ifs.open("test_output_single_R_0.dat"); std::string str((std::istreambuf_iterator(ifs)),std::istreambuf_iterator()); - EXPECT_THAT(str, testing::HasSubstr("5.00000000e-01 3.00000000e-01 2.00000000e-01 4.00000000e-01 1.00000000e-01 7.00000000e-01")); - EXPECT_THAT(str, testing::HasSubstr("1 3 0 2 1 4")); - EXPECT_THAT(str, testing::HasSubstr("0 2 4 4 6 6")); + std::istringstream content(str); + std::string value_line; + std::string column_line; + std::string indptr_line; + std::getline(content, value_line); + std::getline(content, column_line); + std::getline(content, indptr_line); + + std::istringstream value_stream(value_line); + std::vector values; + double value = 0.0; + while (value_stream >> value) + { + values.push_back(value); + } + ASSERT_EQ(values.size(), 6); + EXPECT_DOUBLE_EQ(values[0], 0.5); + EXPECT_DOUBLE_EQ(values[1], 0.3); + EXPECT_DOUBLE_EQ(values[2], 0.2); + EXPECT_DOUBLE_EQ(values[3], 0.4); + EXPECT_DOUBLE_EQ(values[4], 0.1); + EXPECT_DOUBLE_EQ(values[5], 0.7); + + std::istringstream column_stream(column_line); + std::vector columns; + int column = 0; + while (column_stream >> column) + { + columns.push_back(column); + } + EXPECT_THAT(columns, testing::ElementsAre(1, 3, 0, 2, 1, 4)); + + std::istringstream indptr_stream(indptr_line); + std::vector indptr; + long long index = 0; + while (indptr_stream >> index) + { + indptr.push_back(index); + } + EXPECT_THAT(indptr, testing::ElementsAre(0, 2, 4, 4, 6, 6)); std::remove("test_output_single_R_0.dat"); } diff --git a/source/source_io/test/support/INPUT b/source/source_io/test/support/INPUT index 46840bd9da..b79b351762 100644 --- a/source/source_io/test/support/INPUT +++ b/source/source_io/test/support/INPUT @@ -30,14 +30,14 @@ lspinorb 0 #consider the spin-orbit interaction kpar 1 #devide all processors into kpar groups and k points will be distributed among each group bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged -out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) rpa 0 #true:generate output files used in rpa calculation; false:(default) mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. diago_proc 4 #the number of procs used to do diagonalization nbspline -1 #the order of B-spline basis -soc_lambda 1 #The fraction of SOC based on scalar relativity (SR) of the pseudopotential +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) cal_force 0 #if calculate the force at the end of the electronic iteration +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished device cpu #the computing device for ABACUS #Parameters (2.PW) @@ -278,7 +278,7 @@ exx_hybrid_step 100 # exx_mixing_beta 1.0 # exx_fock_lambda 0.3 # exx_real_number default #0 or 1 -exx_singularity_correction default #spencer or revised_spencer +exx_singularity_correction default #spencer, revised_spencer, massidda, limits, carrier exx_pca_threshold 0 # exx_c_threshold 0 # exx_v_threshold 0 # @@ -290,7 +290,12 @@ exx_v_grad_r_threshold 0 # exx_ccp_rmesh_times default # exx_opt_orb_lmax 0 # exx_opt_orb_ecut 0 # -exx_opt_orb_tolerence 1E-12 # +exx_opt_orb_tolerence 0 # +shrink_abfs_pca_thr 0.02 # +shrink_lu_inv_thr 1e-5 # +exx_coul_moment 1 # +exx_rotate_abfs 1 # +exx_multip_moments_threshold 1e-12 # #Parameters (16.tddft) td_vext 0 #add extern potential or not @@ -387,7 +392,3 @@ nsc_min 4 #Minimum number of spin-constrained iteration sc_scf_nmin 4 #Minimum number of outer scf loop before initializing lambda loop alpha_trial 0.02 #Initial trial step size for lambda in eV/uB^2 sccut 4 #Maximal step size for lambda in eV/uB - -#Parameters (23. Time-dependent orbital-free DFT) -of_cd 0 #0: no CD potential; 1: add CD potential -of_mCD_alpha 1.0 # parameter of modified CD potential \ No newline at end of file diff --git a/source/source_io/test_serial/CMakeLists.txt b/source/source_io/test_serial/CMakeLists.txt index 838377d9b8..aaa170883e 100644 --- a/source/source_io/test_serial/CMakeLists.txt +++ b/source/source_io/test_serial/CMakeLists.txt @@ -23,7 +23,7 @@ add_library( ../module_parameter/read_set_globalv.cpp ) -install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) +file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) AddTest( TARGET MODULE_IO_read_input_serial LIBS parameter ${math_libs} io_input_serial diff --git a/source/source_lcao/module_ri/CMakeLists.txt b/source/source_lcao/module_ri/CMakeLists.txt index 62cdede596..0867839329 100644 --- a/source/source_lcao/module_ri/CMakeLists.txt +++ b/source/source_lcao/module_ri/CMakeLists.txt @@ -20,6 +20,8 @@ if (ENABLE_LIBRI) ABFs_Construct-PCA.cpp exx_opt_orb-print.cpp exx_opt_orb.cpp + gaussian_abfs.cpp + singular_value.cpp ) endif() add_library( diff --git a/source/source_lcao/module_ri/Exx_LRI.h b/source/source_lcao/module_ri/Exx_LRI.h index 6f94f1a32b..8cd76988b0 100644 --- a/source/source_lcao/module_ri/Exx_LRI.h +++ b/source/source_lcao/module_ri/Exx_LRI.h @@ -7,6 +7,7 @@ #define EXX_LRI_H #include "LRI_CV.h" +#include "ewald_Vq.h" #include "source_hamilt/module_xc/exx_info.h" #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/matrix.h" @@ -43,6 +44,7 @@ class Exx_Obj // match with Conv_Coulomb_Pot_K::Coulomb_Method public: LRI_CV cv; + Ewald_Vq evq; std::vector>> abfs_ccp; }; @@ -67,7 +69,32 @@ class Exx_LRI const UnitCell &ucell, const K_Vectors &kv_in, const LCAO_Orbitals& orb); - void cal_exx_ions(const UnitCell& ucell, const bool write_cv = false); + void init( + const MPI_Comm &mpi_comm_in, + const UnitCell &ucell, + const K_Vectors &kv_in, + const LCAO_Orbitals& orb, + const std::vector>>& abfs_in); + void init_spencer(const MPI_Comm& mpi_comm_in, + const UnitCell& ucell, + const K_Vectors& kv_in, + const LCAO_Orbitals& orb); + void init_spencer(const MPI_Comm& mpi_comm_in, + const UnitCell& ucell, + const K_Vectors& kv_in, + const LCAO_Orbitals& orb, + const std::vector>>& abfs_in); + void cal_exx_ions(const UnitCell& ucell, const bool write_cv = false); + void cal_cut_coulomb_cs( + std::map>>& Vs_cut_IJR, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv = false); + void cal_ewald_coulomb( + std::map>>& Vs_full_IJR, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv = false); void cal_exx_elec( const std::vector>>>& Ds, const UnitCell& ucell, @@ -90,6 +117,7 @@ class Exx_LRI const Exx_Info::Exx_Info_RI &info; MPI_Comm mpi_comm; const K_Vectors *p_kv = nullptr; + std::shared_ptr MGT; std::vector orb_cutoff_; std::vector>> lcaos; diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp index ee8c62a718..e5d68b0aa9 100644 --- a/source/source_lcao/module_ri/Exx_LRI.hpp +++ b/source/source_lcao/module_ri/Exx_LRI.hpp @@ -23,8 +23,64 @@ #include #include +#include #include +#if defined(__GLIBC__) +#include +#endif + +namespace ExxLriDetail +{ +using CoulombParam + = std::map>>; + +inline void trim_malloc_cache() +{ +#if defined(__GLIBC__) + malloc_trim(0); +#endif +} + +inline double default_spencer_rcut(const UnitCell& ucell, const K_Vectors& kv) +{ + return std::pow(0.75 * kv.get_nkstot_full() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0); +} + +inline CoulombParam build_center2_cut_coulomb_param(const CoulombParam& coulomb_param, + const UnitCell& ucell, + const K_Vectors& kv, + bool* synthesized_rcut = nullptr) +{ + CoulombParam center2_param = RI_Util::update_coulomb_param(coulomb_param, ucell, &kv); + const double fallback_rcut = default_spencer_rcut(ucell, kv); + bool used_fallback_rcut = false; + + for (auto& param_list: center2_param) + { + if (param_list.first != Conv_Coulomb_Pot_K::Coulomb_Type::Fock) + { + continue; + } + for (auto& param: param_list.second) + { + auto rcut_it = param.find("Rcut"); + if (rcut_it == param.end() || rcut_it->second.empty()) + { + param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(fallback_rcut); + used_fallback_rcut = true; + } + } + } + + if (synthesized_rcut != nullptr) + { + *synthesized_rcut = used_fallback_rcut; + } + return center2_param; +} +} + template void Exx_LRI::init(const MPI_Comm &mpi_comm_in, const UnitCell &ucell, @@ -50,20 +106,202 @@ void Exx_LRI::init(const MPI_Comm &mpi_comm_in, Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs); Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); + 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(this->abfs[T].size())-1 ); } + + this->exx_objs.clear(); this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv); - - std::shared_ptr MGT = std::make_shared(); + + this->MGT = std::make_shared(); for(const auto &settings_list : this->coulomb_settings) { this->exx_objs[settings_list.first].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, settings_list.second.second, this->info.ccp_rmesh_times); this->exx_objs[settings_list.first].cv.set_orbitals(ucell, orb, this->lcaos, this->abfs, this->exx_objs[settings_list.first].abfs_ccp, - this->info.kmesh_times, MGT, settings_list.second.first ); + this->info.kmesh_times, this->MGT, settings_list.second.first ); + if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald) + { + this->exx_objs[settings_list.first].evq.init(ucell, orb, + this->mpi_comm, this->p_kv, this->lcaos, this->abfs, + settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times); + } + } + + ModuleBase::timer::tick("Exx_LRI", "init"); +} + +template +void Exx_LRI::init(const MPI_Comm &mpi_comm_in, + const UnitCell &ucell, + const K_Vectors &kv_in, + const LCAO_Orbitals& orb, + const std::vector>>& abfs_in) +{ + ModuleBase::TITLE("Exx_LRI","init"); + ModuleBase::timer::tick("Exx_LRI", "init"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = &kv_in; + this->orb_cutoff_ = orb.cutoffs(); + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( orb, this->info.kmesh_times ); + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos); + + this->abfs = abfs_in; + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs); + Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); + + 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(this->abfs[T].size())-1 ); } + + this->exx_objs.clear(); + this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv); + + this->MGT = std::make_shared(); + for(const auto &settings_list : this->coulomb_settings) + { + this->exx_objs[settings_list.first].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->abfs, settings_list.second.second, this->info.ccp_rmesh_times); + this->exx_objs[settings_list.first].cv.set_orbitals(ucell, orb, + this->lcaos, this->abfs, this->exx_objs[settings_list.first].abfs_ccp, + this->info.kmesh_times, this->MGT, settings_list.second.first ); + if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald) + { + this->exx_objs[settings_list.first].evq.init(ucell, orb, + this->mpi_comm, this->p_kv, this->lcaos, this->abfs, + settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times); + } } ModuleBase::timer::tick("Exx_LRI", "init"); } +template +void Exx_LRI::init_spencer(const MPI_Comm& mpi_comm_in, + const UnitCell& ucell, + const K_Vectors& kv_in, + const LCAO_Orbitals& orb) +{ + ModuleBase::TITLE("Exx_LRI", "init_spencer"); + ModuleBase::timer::tick("Exx_LRI", "init_spencer"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = &kv_in; + this->orb_cutoff_ = orb.cutoffs(); + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times); + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos); + + const std::vector>> abfs_same_atom + = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, + orb, + 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, orb, this->info.files_abfs, this->info.kmesh_times); + } + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs); + Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); + + 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(this->abfs[T].size()) - 1); + } + + this->exx_objs.clear(); + this->coulomb_settings.clear(); + this->coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] + = std::make_pair(true, + ExxLriDetail::build_center2_cut_coulomb_param( + this->info.coulomb_param, ucell, kv_in)); + + this->MGT = std::make_shared(); + const auto center2_settings = this->coulomb_settings.find(Conv_Coulomb_Pot_K::Coulomb_Method::Center2); + if (center2_settings == this->coulomb_settings.end()) + { + throw std::invalid_argument("Exx_LRI::init_spencer failed to prepare Center2 settings."); + } + + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer( + this->abfs, + center2_settings->second.second, + this->info.ccp_rmesh_times); + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_orbitals( + ucell, + orb, + this->lcaos, + this->abfs, + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp, + this->info.kmesh_times, + this->MGT, + center2_settings->second.first); + + ModuleBase::timer::tick("Exx_LRI", "init_spencer"); +} + +template +void Exx_LRI::init_spencer(const MPI_Comm& mpi_comm_in, + const UnitCell& ucell, + const K_Vectors& kv_in, + const LCAO_Orbitals& orb, + const std::vector>>& abfs_in) +{ + ModuleBase::TITLE("Exx_LRI", "init_spencer"); + ModuleBase::timer::tick("Exx_LRI", "init_spencer"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = &kv_in; + this->orb_cutoff_ = orb.cutoffs(); + + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times); + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->lcaos); + + this->abfs = abfs_in; + Exx_Abfs::Construct_Orbs::filter_empty_orbs(this->abfs); + Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running); + + 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(this->abfs[T].size()) - 1); + } + + this->exx_objs.clear(); + this->coulomb_settings.clear(); + this->coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] + = std::make_pair(true, + ExxLriDetail::build_center2_cut_coulomb_param( + this->info.coulomb_param, ucell, kv_in)); + + this->MGT = std::make_shared(); + const auto center2_settings = this->coulomb_settings.find(Conv_Coulomb_Pot_K::Coulomb_Method::Center2); + if (center2_settings == this->coulomb_settings.end()) + { + throw std::invalid_argument("Exx_LRI::init_spencer failed to prepare Center2 settings."); + } + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp_spencer( + this->abfs, + center2_settings->second.second, + this->info.ccp_rmesh_times); + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_orbitals( + ucell, + orb, + this->lcaos, + this->abfs, + this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].abfs_ccp, + this->info.kmesh_times, + this->MGT, + center2_settings->second.first); + + ModuleBase::timer::tick("Exx_LRI", "init_spencer"); +} + template void Exx_LRI::cal_exx_ions(const UnitCell& ucell, const bool write_cv) @@ -71,6 +309,11 @@ void Exx_LRI::cal_exx_ions(const UnitCell& ucell, 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(ucell.nat); for(int iat=0; iat::cal_exx_ions(const UnitCell& ucell, list_As_Vs.first, list_As_Vs.second[0], {{"writable_Vws",true}}); this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp); + if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald) + { + this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs); + const auto &coulomb_param = settings_list.second.second; + std::map>> Vs_ewald; + for(const auto ¶m_list : coulomb_param) + { + std::map>> Vs_ewald_temp; + switch(param_list.first) + { + case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: + { + double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0); + Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp); + break; + } + default: + { + throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) ); + } + } + // Vs_temp cannot be covered here + Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp); + } + Vs_temp = Vs_ewald; + } Vs = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs, Vs_temp); if(PARAM.inp.cal_force || PARAM.inp.cal_stress) @@ -174,6 +443,472 @@ void Exx_LRI::cal_exx_ions(const UnitCell& ucell, ModuleBase::timer::tick("Exx_LRI", "cal_exx_ions"); } + #if 0 + template + void Exx_LRI::cal_cut_coulomb_cs(std::map>>& Vs_cut, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv) +{ + ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs"); + ModuleBase::timer::tick("Exx_LRI", "cal_cut_coulomb_cs"); + + std::vector atoms(ucell.nat); + for(int iat=0; iat atoms_pos; + for(int iat=0; iat latvec + = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + 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 period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_); + const std::pair, std::vector>>>> + list_As_Vs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + std::map, Ndim>>> dVs; + for(const auto &settings_list : this->coulomb_settings) + { + if(!settings_list.second.first) continue; + std::map>> + Vs_temp = this->exx_objs[settings_list.first].cv.cal_Vs(ucell, + list_As_Vs.first, list_As_Vs.second[0], + {{"writable_Vws",true}}); + this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell,Vs_temp); + + // ======rotate ABFs begin====== + int flag = 0; + for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws) + { + const TA& I = IJRc.first; + const auto& JRc = IJRc.second; + for (const auto& JRc_tensor: JRc) + { + const TA& J = JRc_tensor.first; + const auto Rc = JRc_tensor.second; + for (const auto& Rc_tensor: Rc) + { + const auto& R = Rc_tensor.first; + flag += 1; + } + } + } + std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl; + if (this->info.coul_moment == true) + { + double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_full() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0); + // To cal Cs, we still cal all Vs(R) in r space + // moment_abfs->cal_VR(ucell, + // this->abfs, + // list_As_Vs, + // orb_cutoff_, + // hf_Rcut, + // this->exx_objs[settings_list.first].cv, + // Vs_cut); + delete moment_abfs; + moment_abfs = nullptr; + malloc_trim(0); + } + + flag = 0; + for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws) + { + const auto& JRc = IJRc.second; + for (const auto& JRc_tensor: JRc) + { + const auto Rc = JRc_tensor.second; + for (const auto& Rc_tensor: Rc) + { + flag += 1; + } + } + } + std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl; + // ======rotate ABFs end====== + + Vs_cut = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_cut, Vs_temp); + + if(PARAM.inp.cal_force || PARAM.inp.cal_stress) + { + std::map, Ndim>>> + dVs_temp = this->exx_objs[settings_list.first].cv.cal_dVs(ucell, + list_As_Vs.first, list_As_Vs.second[0], + {{"writable_dVws",true}}); + this->exx_objs[settings_list.first].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs_temp); + dVs = dVs.empty() ? dVs_temp : LRI_CV_Tools::add(dVs, dVs_temp); + } + } + + if (write_cv && GlobalV::MY_RANK == 0) + { + LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut"); + } + this->exx_lri.set_Vs(std::move(Vs_cut), this->info.V_threshold); + + if(PARAM.inp.cal_force || PARAM.inp.cal_stress) + { + std::map,Ndim>>> dVs + = this->exx_objs[coulomb_method].cv.cal_dVs(ucell, + list_As_Vs.first, list_As_Vs.second[0], + {{"writable_dVws",true}}); + this->exx_objs[coulomb_method].cv.dVws = LRI_CV_Tools::get_dCVws(ucell,dVs); + + std::array>>,Ndim> dVs_order + = LRI_CV_Tools::change_order(std::move(dVs)); + this->exx_lri.set_dVs(std::move(dVs_order), this->info.V_grad_threshold); + if(PARAM.inp.cal_stress) + { + std::array>>,3>,3> dVRs + = LRI_CV_Tools::cal_dMRs(ucell,dVs_order); + this->exx_lri.set_dVRs(std::move(dVRs), this->info.V_grad_R_threshold); + } + } + + const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell,orb_cutoff_); + const std::pair, std::vector>>>> + list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); + std::pair>>, + std::map,3>>>> + Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell, + list_As_Cs.first, list_As_Cs.second[0], + {{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress}, + {"writable_Cws",true}, + {"writable_dCws",true}, + {"writable_Vws",false}, + {"writable_dVws",false}}); + Cs = std::get<0>(Cs_dCs); + this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs); + if(write_cv && GlobalV::MY_RANK==0) + { + LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); + } + this->exx_lri.set_Cs(Cs, this->info.C_threshold); + + if(PARAM.inp.cal_force || PARAM.inp.cal_stress) + { + std::map,3>>>& dCs = std::get<1>(Cs_dCs); + this->exx_objs[coulomb_method].cv.dCws = LRI_CV_Tools::get_dCVws(ucell,dCs); + std::array>>,Ndim> dCs_order + = LRI_CV_Tools::change_order(std::move(dCs)); + this->exx_lri.set_dCs(std::move(dCs_order), this->info.C_grad_threshold); + if(PARAM.inp.cal_stress) + { + std::array>>,3>,3> dCRs + = LRI_CV_Tools::cal_dMRs(ucell,dCs_order); + this->exx_lri.set_dCRs(std::move(dCRs), this->info.C_grad_R_threshold); + } + } + ModuleBase::timer::tick("Exx_LRI", "cal_cut_coulomb_cs"); +} + +template +void Exx_LRI::cal_ewald_coulomb(std::map>>& Vs_full, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv) +{ + ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb"); + ModuleBase::timer::tick("Exx_LRI", "cal_ewald_coulomb"); + + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + atoms[iat] = iat; + std::map atoms_pos; + for (int iat = 0; iat < ucell.nat; ++iat) + atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]); + const std::array latvec = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + 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 period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_); + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + std::map, Ndim>>> dVs; + for (const auto& settings_list: this->coulomb_settings) + { + if (!settings_list.second.first) + continue; + std::map>> Vs_temp + = this->exx_objs[settings_list.first].cv.cal_Vs(ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_Vws", true}}); + this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp); + + // ======rotate ABFs begin====== + int flag = 0; + for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws) + { + const TA& I = IJRc.first; + const auto& JRc = IJRc.second; + for (const auto& JRc_tensor: JRc) + { + const TA& J = JRc_tensor.first; + const auto Rc = JRc_tensor.second; + for (const auto& Rc_tensor: Rc) + { + const auto& R = Rc_tensor.first; + flag += 1; + } + } + } + std::cout << "Coulomb: number of atom-pairs inside atomic overlap is " << flag << ". " << std::endl; + if (this->info.coul_moment == true) + { + double hf_Rcut = std::pow(0.75 * this->p_kv->get_nkstot_full() * ucell.omega / (ModuleBase::PI), 1.0 / 3.0); + // To cal Cs, we still cal all Vs(R) in r space + // moment_abfs->cal_VR(ucell, + // this->abfs, + // list_As_Vs, + // orb_cutoff_, + // hf_Rcut, + // this->exx_objs[settings_list.first].cv, + // Vs_full); + delete moment_abfs; + moment_abfs = nullptr; + malloc_trim(0); + } + + flag = 0; + for (const auto& IJRc: this->exx_objs[settings_list.first].cv.Vws) + { + const auto& JRc = IJRc.second; + for (const auto& JRc_tensor: JRc) + { + const auto Rc = JRc_tensor.second; + for (const auto& Rc_tensor: Rc) + { + flag += 1; + } + } + } + std::cout << "Coulomb: number of all atom-pairs is " << flag << ". " << std::endl; + // ======rotate ABFs end====== + + if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald) + { + this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs); + const auto& coulomb_param = settings_list.second.second; + std::map>> Vs_ewald; + for (const auto& param_list: coulomb_param) + { + std::map>> Vs_ewald_temp; + switch (param_list.first) + { + case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: { + double chi + = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0); + Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp); + break; + } + default: { + throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + } + } + // Vs_temp cannot be covered here + Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp); + } + Vs_temp = Vs_ewald; + } + + Vs_full = Vs.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp); + } + + if (write_cv && GlobalV::MY_RANK == 0) + { + LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full"); + } + // this->exx_lri.set_Vs(std::move(Vs_full), this->info.V_threshold); + + // const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell,orb_cutoff_); + // const std::pair, std::vector>>>> + // list_As_Cs = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); + // std::pair>>, + // std::map,3>>>> + // Cs_dCs = this->exx_objs[coulomb_method].cv.cal_Cs_dCs(ucell, + // list_As_Cs.first, list_As_Cs.second[0], + // {{"cal_dC",PARAM.inp.cal_force||PARAM.inp.cal_stress}, + // {"writable_Cws",true}, + // {"writable_dCws",true}, + // {"writable_Vws",false}, + // {"writable_dVws",false}}); + // Cs = std::get<0>(Cs_dCs); + // this->exx_objs[coulomb_method].cv.Cws = LRI_CV_Tools::get_CVws(ucell,Cs); + // if(write_cv && GlobalV::MY_RANK==0) + // { + // LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); + // } + // this->exx_lri.set_Cs(Cs, this->info.C_threshold); + ModuleBase::timer::tick("Exx_LRI", "cal_ewald_coulomb"); +} + #endif + +template +void Exx_LRI::cal_cut_coulomb_cs(std::map>>& Vs_cut, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv) +{ + ModuleBase::TITLE("Exx_LRI", "cal_cut_coulomb_cs"); + ModuleBase::timer::tick("Exx_LRI", "cal_cut_coulomb_cs"); + + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + { + atoms[iat] = iat; + } + std::map atoms_pos; + for (int iat = 0; iat < ucell.nat; ++iat) + { + atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]); + } + const std::array latvec = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); + + const auto center2_method = Conv_Coulomb_Pot_K::Coulomb_Method::Center2; + auto center2_obj_it = this->exx_objs.find(center2_method); + if (center2_obj_it == this->exx_objs.end()) + { + throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + } + + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_); + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + Vs_cut = center2_obj_it->second.cv.cal_Vs( + ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_Vws", true}}); + center2_obj_it->second.cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_cut); + if (write_cv && GlobalV::MY_RANK == 0) + { + LRI_CV_Tools::write_Vs_abf(Vs_cut, PARAM.globalv.global_out_dir + "Vs_cut"); + } + this->exx_lri.set_Vs(Vs_cut, this->info.V_threshold); + + const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell, orb_cutoff_); + const std::pair, std::vector>>>> list_As_Cs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); + std::pair>>, + std::map, 3>>>> + Cs_dCs = center2_obj_it->second.cv.cal_Cs_dCs( + ucell, + list_As_Cs.first, + list_As_Cs.second[0], + {{"cal_dC", false}, + {"writable_Cws", true}, + {"writable_dCws", true}, + {"writable_Vws", false}, + {"writable_dVws", false}}); + Cs = std::get<0>(Cs_dCs); + center2_obj_it->second.cv.Cws = LRI_CV_Tools::get_CVws(ucell, Cs); + if (write_cv && GlobalV::MY_RANK == 0) + { + LRI_CV_Tools::write_Cs_ao(Cs, PARAM.globalv.global_out_dir + "Cs"); + } + this->exx_lri.set_Cs(Cs, this->info.C_threshold); + + ModuleBase::timer::tick("Exx_LRI", "cal_cut_coulomb_cs"); +} + +template +void Exx_LRI::cal_ewald_coulomb(std::map>>& Vs_full, + std::map>>& Cs, + const UnitCell& ucell, + const bool write_cv) +{ + ModuleBase::TITLE("Exx_LRI", "cal_ewald_coulomb"); + ModuleBase::timer::tick("Exx_LRI", "cal_ewald_coulomb"); + + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + { + atoms[iat] = iat; + } + std::map atoms_pos; + for (int iat = 0; iat < ucell.nat; ++iat) + { + atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]); + } + const std::array latvec = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); + + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_); + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + + for (const auto& settings_list : this->coulomb_settings) + { + std::map>> Vs_temp + = this->exx_objs[settings_list.first].cv.cal_Vs( + ucell, + list_As_Vs.first, + list_As_Vs.second[0], + {{"writable_Vws", true}}); + this->exx_objs[settings_list.first].cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_temp); + + if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald) + { + this->exx_objs[settings_list.first].evq.init_ions(ucell, period_Vs); + std::map>> Vs_ewald; + for (const auto& param_list : settings_list.second.second) + { + std::map>> Vs_ewald_temp; + switch (param_list.first) + { + case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: + { + double chi = this->exx_objs[settings_list.first].evq.get_singular_chi(ucell, param_list.second, 2.0); + Vs_ewald_temp = this->exx_objs[settings_list.first].evq.cal_Vs(ucell, chi, Vs_temp); + break; + } + default: + { + throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + } + } + Vs_ewald = Vs_ewald.empty() ? Vs_ewald_temp : LRI_CV_Tools::add(Vs_ewald, Vs_ewald_temp); + } + Vs_temp = Vs_ewald; + } + + Vs_full = Vs_full.empty() ? Vs_temp : LRI_CV_Tools::add(Vs_full, Vs_temp); + } + + if (write_cv && GlobalV::MY_RANK == 0) + { + LRI_CV_Tools::write_Vs_abf(Vs_full, PARAM.globalv.global_out_dir + "Vs_full"); + } + + Cs.clear(); + ModuleBase::timer::tick("Exx_LRI", "cal_ewald_coulomb"); +} + template void Exx_LRI::cal_exx_elec(const std::vector>>>& Ds, const UnitCell& ucell, diff --git a/source/source_lcao/module_ri/Inverse_Matrix.h b/source/source_lcao/module_ri/Inverse_Matrix.h index 141a09b39e..0cc106f24f 100644 --- a/source/source_lcao/module_ri/Inverse_Matrix.h +++ b/source/source_lcao/module_ri/Inverse_Matrix.h @@ -1,37 +1,37 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2022-08-17 -//======================= - -#pragma once - -#include "ABFs_Construct-PCA.h" - -#include -#include - -template -class Inverse_Matrix -{ - public: - enum class Method - { - potrf, - syev - }; - void cal_inverse(const Method& method, const double& threshold_condition_number = 0.); - - 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 using_syev(const double& threshold_condition_number); - void copy_down_triangle(); - RI::Tensor A; -}; - +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#pragma once + +#include "ABFs_Construct-PCA.h" + +#include +#include + +template +class Inverse_Matrix +{ + public: + enum class Method + { + potrf, + syev + }; + void cal_inverse(const Method& method, const double& threshold_condition_number = 0.); + + 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 using_syev(const double& threshold_condition_number); + void copy_down_triangle(); + RI::Tensor A; +}; + #include "Inverse_Matrix.hpp" \ No newline at end of file diff --git a/source/source_lcao/module_ri/Inverse_Matrix.hpp b/source/source_lcao/module_ri/Inverse_Matrix.hpp index b632d1a40c..26aa27a0d1 100644 --- a/source/source_lcao/module_ri/Inverse_Matrix.hpp +++ b/source/source_lcao/module_ri/Inverse_Matrix.hpp @@ -1,258 +1,262 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2022-08-17 -//======================= - -#ifndef INVERSE_MATRIX_HPP -#define INVERSE_MATRIX_HPP - -#include "Inverse_Matrix.h" -#include "source_base/module_external/lapack_connector.h" -#include "source_hamilt/module_xc/exx_info.h" - -#include - -template -void Inverse_Matrix::cal_inverse(const Method& method, const double& threshold_condition_number) -{ - switch (method) - { - case Method::potrf: - using_potrf(); - break; - case Method::syev: - using_syev(threshold_condition_number); - 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(); -} - -template -struct InverseMatrixTraits; - -// double -template <> -struct InverseMatrixTraits -{ - using matrix_type = ModuleBase::matrix; - using value_type = double; - static void syev(RI::Tensor& A, value_type* w, int& info) - { - ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); - } - static constexpr char gemm_trans = 'T'; -}; - -// complex -template <> -struct InverseMatrixTraits> -{ - using matrix_type = ModuleBase::ComplexMatrix; - using value_type = double; // eigenvalues are always real - static void syev(RI::Tensor>& A, value_type* w, int& info) - { - ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); - } - static constexpr char gemm_trans = 'C'; -}; - -// float -template <> -struct InverseMatrixTraits -{ - using matrix_type = ModuleBase::matrix; - using value_type = float; - static void syev(RI::Tensor& A, value_type* w, int& info) - { - ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); - } - static constexpr char gemm_trans = 'T'; -}; - -// complex -template <> -struct InverseMatrixTraits> -{ - using matrix_type = ModuleBase::ComplexMatrix; - using value_type = float; - static void syev(RI::Tensor>& A, value_type* w, int& info) - { - ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); - } - static constexpr char gemm_trans = 'C'; -}; - -template -inline void Inverse_Matrix::using_syev(const double& threshold_condition_number) -{ - using traits = InverseMatrixTraits; - using val_t = typename traits::value_type; - - int info; - std::vector eigen_value(A.shape[0]); - - traits::syev(A, eigen_value.data(), info); - if (info) - throw std::range_error("info=" + std::to_string(info) + "\n" + std::string(__FILE__) + " line " - + std::to_string(__LINE__)); - - val_t eigen_value_max = 0; - for (const val_t& val: eigen_value) - eigen_value_max = std::max(val, eigen_value_max); - - const double threshold = eigen_value_max * threshold_condition_number; - - typename traits::matrix_type eA(A.shape[0], A.shape[1]); - - int ie = 0; - for (int i = 0; i != A.shape[0]; ++i) - { - if (eigen_value[i] > threshold) - { - BlasConnector::axpy(A.shape[1], - sqrt(1.0 / eigen_value[i]), - A.ptr() + i * A.shape[1], - 1, - eA.c + ie * eA.nc, - 1); - ++ie; - } - } - // std::cout << "No. of singularity: " << A.shape[0] - ie << std::endl; - - BlasConnector::gemm(traits::gemm_trans, 'N', eA.nc, eA.nc, ie, 1, eA.c, eA.nc, eA.c, eA.nc, 0, A.ptr(), A.shape[1]); -} - -/* -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 RI::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; ++Im0) - assert(ms[Im0].size() == N1); - - for (size_t Im0 = 0; Im0 < N0; ++Im0) - for (size_t Im1 = 0; Im1 < N1; ++Im1) - assert(ms[Im0][Im1].shape.size() == 2); - - std::vector n0(N0); - for (size_t Im0 = 0; Im0 < N0; ++Im0) - n0[Im0] = ms[Im0][0].shape[0]; - std::vector n1(N1); - for (size_t Im1 = 0; Im1 < N1; ++Im1) - n1[Im1] = ms[0][Im1].shape[1]; - - for (size_t Im0 = 0; Im0 < N0; ++Im0) - for (size_t Im1 = 0; Im1 < N1; ++Im1) - assert((ms[Im0][Im1].shape[0] == n0[Im0]) && (ms[Im0][Im1].shape[1] == n1[Im1])); - - const size_t n_all = std::accumulate(n0.begin(), n0.end(), 0); - assert(n_all == std::accumulate(n1.begin(), n1.end(), 0)); - 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); - std::vector n1_partial(N1 + 1); - std::partial_sum(n1.begin(), n1.end(), n1_partial.begin() + 1); - - for (size_t Im0 = 0; Im0 < N0; ++Im0) - for (size_t Im1 = 0; Im1 < N1; ++Im1) - { - const RI::Tensor& m_tmp = ms.at(Im0).at(Im1); - for (size_t im0 = 0; im0 < m_tmp.shape[0]; ++im0) - for (size_t im1 = 0; im1 < m_tmp.shape[1]; ++im1) - this->A(im0 + n0_partial[Im0], im1 + n1_partial[Im1]) = m_tmp(im0, im1); - } -} - -template -RI::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 < N0; ++Im0) - for (size_t Im1 = 0; Im1 < N1; ++Im1) - { - RI::Tensor& m_tmp = ms[Im0][Im1] = RI::Tensor({n0[Im0], n1[Im1]}); - for (size_t im0 = 0; im0 < n0[Im0]; ++im0) - for (size_t im1 = 0; im1 < n1[Im1]; ++im1) - m_tmp(im0, im1) = this->A(im0 + n0_partial[Im0], im1 + n1_partial[Im1]); - } - return ms; -} - -template -void Inverse_Matrix::copy_down_triangle() -{ - for (size_t i0 = 0; i0 < A.shape[0]; ++i0) - for (size_t i1 = 0; i1 < i0; ++i1) - A(i0, i1) = A(i1, i0); -} - -#endif \ No newline at end of file +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-08-17 +//======================= + +#ifndef INVERSE_MATRIX_HPP +#define INVERSE_MATRIX_HPP + +#include "Inverse_Matrix.h" +#include "source_base/module_external/lapack_connector.h" + +#include +#include +#include +#include +#include +#include + +template +void Inverse_Matrix::cal_inverse(const Method& method, const double& threshold_condition_number) +{ + switch (method) + { + case Method::potrf: + using_potrf(); + break; + case Method::syev: + using_syev(threshold_condition_number); + 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(); +} + +template +struct InverseMatrixTraits; + +// double +template <> +struct InverseMatrixTraits +{ + using matrix_type = ModuleBase::matrix; + using value_type = double; + static void syev(RI::Tensor& A, value_type* w, int& info) + { + ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); + } + static constexpr char gemm_trans = 'T'; +}; + +// complex +template <> +struct InverseMatrixTraits> +{ + using matrix_type = ModuleBase::ComplexMatrix; + using value_type = double; // eigenvalues are always real + static void syev(RI::Tensor>& A, value_type* w, int& info) + { + ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); + } + static constexpr char gemm_trans = 'C'; +}; + +// float +template <> +struct InverseMatrixTraits +{ + using matrix_type = ModuleBase::matrix; + using value_type = float; + static void syev(RI::Tensor& A, value_type* w, int& info) + { + ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); + } + static constexpr char gemm_trans = 'T'; +}; + +// complex +template <> +struct InverseMatrixTraits> +{ + using matrix_type = ModuleBase::ComplexMatrix; + using value_type = float; + static void syev(RI::Tensor>& A, value_type* w, int& info) + { + ABFs_Construct::PCA::tensor_syev('V', 'U', A, w, info); + } + static constexpr char gemm_trans = 'C'; +}; + +template +inline void Inverse_Matrix::using_syev(const double& threshold_condition_number) +{ + using traits = InverseMatrixTraits; + using val_t = typename traits::value_type; + + int info; + std::vector eigen_value(A.shape[0]); + + traits::syev(A, eigen_value.data(), info); + if (info) + throw std::range_error("info=" + std::to_string(info) + "\n" + std::string(__FILE__) + " line " + + std::to_string(__LINE__)); + + val_t eigen_value_max = 0; + for (const val_t& val: eigen_value) + eigen_value_max = std::max(val, eigen_value_max); + + const double threshold = eigen_value_max * threshold_condition_number; + + typename traits::matrix_type eA(A.shape[0], A.shape[1]); + + int ie = 0; + for (int i = 0; i != A.shape[0]; ++i) + { + if (eigen_value[i] > threshold) + { + BlasConnector::axpy(A.shape[1], + sqrt(1.0 / eigen_value[i]), + A.ptr() + i * A.shape[1], + 1, + eA.c + ie * eA.nc, + 1); + ++ie; + } + } + // std::cout << "No. of singularity: " << A.shape[0] - ie << std::endl; + + BlasConnector::gemm(traits::gemm_trans, 'N', eA.nc, eA.nc, ie, 1, eA.c, eA.nc, eA.c, eA.nc, 0, A.ptr(), A.shape[1]); +} + +/* +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 RI::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; ++Im0) + assert(ms[Im0].size() == N1); + + for (size_t Im0 = 0; Im0 < N0; ++Im0) + for (size_t Im1 = 0; Im1 < N1; ++Im1) + assert(ms[Im0][Im1].shape.size() == 2); + + std::vector n0(N0); + for (size_t Im0 = 0; Im0 < N0; ++Im0) + n0[Im0] = ms[Im0][0].shape[0]; + std::vector n1(N1); + for (size_t Im1 = 0; Im1 < N1; ++Im1) + n1[Im1] = ms[0][Im1].shape[1]; + + for (size_t Im0 = 0; Im0 < N0; ++Im0) + for (size_t Im1 = 0; Im1 < N1; ++Im1) + assert((ms[Im0][Im1].shape[0] == n0[Im0]) && (ms[Im0][Im1].shape[1] == n1[Im1])); + + const size_t n_all = std::accumulate(n0.begin(), n0.end(), 0); + assert(n_all == std::accumulate(n1.begin(), n1.end(), 0)); + 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); + std::vector n1_partial(N1 + 1); + std::partial_sum(n1.begin(), n1.end(), n1_partial.begin() + 1); + + for (size_t Im0 = 0; Im0 < N0; ++Im0) + for (size_t Im1 = 0; Im1 < N1; ++Im1) + { + const RI::Tensor& m_tmp = ms.at(Im0).at(Im1); + for (size_t im0 = 0; im0 < m_tmp.shape[0]; ++im0) + for (size_t im1 = 0; im1 < m_tmp.shape[1]; ++im1) + this->A(im0 + n0_partial[Im0], im1 + n1_partial[Im1]) = m_tmp(im0, im1); + } +} + +template +RI::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 < N0; ++Im0) + for (size_t Im1 = 0; Im1 < N1; ++Im1) + { + RI::Tensor& m_tmp = ms[Im0][Im1] = RI::Tensor({n0[Im0], n1[Im1]}); + for (size_t im0 = 0; im0 < n0[Im0]; ++im0) + for (size_t im1 = 0; im1 < n1[Im1]; ++im1) + m_tmp(im0, im1) = this->A(im0 + n0_partial[Im0], im1 + n1_partial[Im1]); + } + return ms; +} + +template +void Inverse_Matrix::copy_down_triangle() +{ + for (size_t i0 = 0; i0 < A.shape[0]; ++i0) + for (size_t i1 = 0; i1 < i0; ++i1) + A(i0, i1) = A(i1, i0); +} + +#endif diff --git a/source/source_lcao/module_ri/LRI_CV_Tools.h b/source/source_lcao/module_ri/LRI_CV_Tools.h index a87320a2ea..c034cfa2b9 100644 --- a/source/source_lcao/module_ri/LRI_CV_Tools.h +++ b/source/source_lcao/module_ri/LRI_CV_Tools.h @@ -1,276 +1,276 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2022-10-24 -//======================= - -#ifndef LRI_CV_TOOLS_H -#define LRI_CV_TOOLS_H - -#include "Inverse_Matrix.h" -#include "source_base/abfs-vector3_order.h" -#include "source_lcao/module_ri/abfs.h" - -#include -#include -#include -#include -#include -#include - -namespace LRI_CV_Tools -{ -template -extern RI::Tensor cal_I(const RI::Tensor& m, - const typename Inverse_Matrix::Method method - = Inverse_Matrix::Method::potrf, - const double& threshold_condition_number = 0.); -template -extern std::vector>> cal_I(const std::vector>>& ms, - const typename Inverse_Matrix::Method method - = Inverse_Matrix::Method::potrf, - const double& threshold_condition_number = 0.); - -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 -inline bool exist(const RI::Tensor& V); -template -inline bool exist(const std::array& dV); - -template -extern RI::Tensor mul1(const RI::Tensor& t1, const RI::Tensor& t2); -template -extern std::array mul1(const std::array& t1, const T& t2); - -template -extern std::vector> mul2(const std::vector>>& mat, - const std::vector>& vec); -template -extern std::array mul2(const T1& t1, const std::array& t2); -template -extern RI::Tensor mul2(const T& t1, const RI::Tensor& t2); -template -extern std::map> mul2(const T& t1, const std::map>& t2); - -// 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>, N> minus( - std::array>, N>& v1, - std::array>, N>& v2); -template -inline std::map>> minus( - std::map>>& v1, - std::map>>& v2); -template -extern std::map> minus(std::map>& v1, - std::map>& v2); - -template -extern std::vector> add(const std::vector>& v1, - const std::vector>& v2); -template -extern std::array>, N> add( - std::array>, N>& v1, - std::array>, N>& v2); -template -inline std::map>> add( - std::map>>& v1, - std::map>>& v2); -template -extern std::map> add(std::map>& v1, - std::map>& v2); - -template -extern std::array negative(const std::array& v_in); - -// template T transpose12(const T &c_in); -template -RI::Tensor transpose12(const RI::Tensor& c_in); -template -std::array transpose12(const std::array& 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); -template -extern std::map>> change_order( - std::array>, N>&& ds_in); - -template -extern std::array cal_latvec_range(const double& rcut_times, - const UnitCell& ucell, - const std::vector& orb_cutoff); - -template -extern std::map, RI::Tensor>>> get_CVws( - const UnitCell& ucell, - const std::map>, RI::Tensor>>& CVs); -template -extern std::map, std::array, 3>>>> get_dCVws( - const UnitCell& ucell, - const std::map>, std::array, 3>>>& dCVs); -template -extern std::array, RI::Tensor>>, 3>, 3> cal_dMRs( - const UnitCell& ucell, - const std::array, RI::Tensor>>, 3>& dMs); - -using TC = std::array; -using TAC = std::pair; -template -using TLRI = std::map>>; -template -TLRI read_Cs_ao(const std::string& file_path, const double& threshold = 1e-10); -template -void write_Cs_ao(const TLRI& Vs, const std::string& file_path); -template -TLRI read_Vs_abf(const std::string& file_path, const double& threshold = 1e-10); -template -void write_Vs_abf(const TLRI& Vs, const std::string& file_path); - -template -struct is_std_array : std::false_type -{ -}; -template -struct is_std_array> : std::true_type -{ -}; -template -struct is_tensor : std::false_type -{ -}; -template -struct is_tensor> : std::true_type -{ -}; - -template -struct TinType; - -template -struct TinType> -{ - using type = T; -}; - -template -struct TinType, N>> -{ - using type = T; -}; - -template ::value>> -inline void init_elem(Tdata& data, const size_t ndim0, const size_t ndim1) -{ - data = Tdata({ndim0, ndim1}); -}; -template -extern void init_elem(std::array, N>& data, const size_t ndim0, const size_t ndim1); - -template ::value && !is_tensor::value>> -inline void add_elem(Tdata& data, const Tdata& val, const Tdata& frac) -{ - data += frac * val; -}; -template -extern void add_elem(std::array& data, const T& val, const T& frac); -template ::value>> -inline void add_elem(const Tdata& data, - const int lmp, - const int lmq, - const typename TinType::type& val, - const typename TinType::type& frac) -{ - data(lmp, lmq) += frac * val; -}; -template -extern void add_elem(std::array, N>& data, - const int lmp, - const int lmq, - const std::array& val, - const T& frac); -template ::value>> -inline void add_elem(Tdata& data, - const int lmp0, - const int lmq0, - const Tdata& val, - const int lmp1, - const int lmq1, - const typename TinType::type& frac) -{ - data(lmp0, lmq0) += frac * val(lmp1, lmq1); -}; -template -extern void add_elem(std::array, N>& data, - const int lmp0, - const int lmq0, - const std::array, N>& val, - const int lmp1, - const int lmq1, - const T& frac); - -template -inline RI::Tensor convert(RI::Tensor&& data); -template -extern std::array, N> convert(std::array, N>&& data); - -// template -// typename std::enable_if::value, T>::type -// inline check_zero(T value) { -// return (std::abs(value) < 1e-8) ? static_cast(0) : value; -// } - -// template -// typename std::enable_if::value, T>::type -// inline check_zero(const T& value) { -// using RealType = typename T::value_type; -// RealType real_part = std::real(value); -// RealType imag_part = std::imag(value); - -// real_part = (std::abs(real_part) < 1e-8) ? 0 : real_part; -// imag_part = (std::abs(imag_part) < 1e-8) ? 0 : imag_part; - -// return std::complex(real_part, imag_part); -// } - -// template -// extern RI::Tensor check_zero(RI::Tensor&& data); -// template -// extern std::array, N> check_zero(std::array, N>&& data); - -template -struct plus -{ - T operator()(const T& lhs, const T& rhs) const - { - using namespace RI::Array_Operator; - return lhs + rhs; - } -}; -} // namespace LRI_CV_Tools - -#include "LRI_CV_Tools.hpp" -#include "write_ri_cv.hpp" -#endif +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_H +#define LRI_CV_TOOLS_H + +#include "Inverse_Matrix.h" +#include "source_base/abfs-vector3_order.h" +#include "source_lcao/module_ri/abfs.h" + +#include +#include +#include +#include +#include +#include + +namespace LRI_CV_Tools +{ +template +extern RI::Tensor cal_I(const RI::Tensor& m, + const typename Inverse_Matrix::Method method + = Inverse_Matrix::Method::potrf, + const double& threshold_condition_number = 0.); +template +extern std::vector>> cal_I(const std::vector>>& ms, + const typename Inverse_Matrix::Method method + = Inverse_Matrix::Method::potrf, + const double& threshold_condition_number = 0.); + +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 +inline bool exist(const RI::Tensor& V); +template +inline bool exist(const std::array& dV); + +template +extern RI::Tensor mul1(const RI::Tensor& t1, const RI::Tensor& t2); +template +extern std::array mul1(const std::array& t1, const T& t2); + +template +extern std::vector> mul2(const std::vector>>& mat, + const std::vector>& vec); +template +extern std::array mul2(const T1& t1, const std::array& t2); +template +extern RI::Tensor mul2(const T& t1, const RI::Tensor& t2); +template +extern std::map> mul2(const T& t1, const std::map>& t2); + +// 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>, N> minus( + std::array>, N>& v1, + std::array>, N>& v2); +template +inline std::map>> minus( + std::map>>& v1, + std::map>>& v2); +template +extern std::map> minus(std::map>& v1, + std::map>& v2); + +template +extern std::vector> add(const std::vector>& v1, + const std::vector>& v2); +template +extern std::array>, N> add( + std::array>, N>& v1, + std::array>, N>& v2); +template +inline std::map>> add( + std::map>>& v1, + std::map>>& v2); +template +extern std::map> add(std::map>& v1, + std::map>& v2); + +template +extern std::array negative(const std::array& v_in); + +// template T transpose12(const T &c_in); +template +RI::Tensor transpose12(const RI::Tensor& c_in); +template +std::array transpose12(const std::array& 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); +template +extern std::map>> change_order( + std::array>, N>&& ds_in); + +template +extern std::array cal_latvec_range(const double& rcut_times, + const UnitCell& ucell, + const std::vector& orb_cutoff); + +template +extern std::map, RI::Tensor>>> get_CVws( + const UnitCell& ucell, + const std::map>, RI::Tensor>>& CVs); +template +extern std::map, std::array, 3>>>> get_dCVws( + const UnitCell& ucell, + const std::map>, std::array, 3>>>& dCVs); +template +extern std::array, RI::Tensor>>, 3>, 3> cal_dMRs( + const UnitCell& ucell, + const std::array, RI::Tensor>>, 3>& dMs); + +using TC = std::array; +using TAC = std::pair; +template +using TLRI = std::map>>; +template +TLRI read_Cs_ao(const std::string& file_path, const double& threshold = 1e-10); +template +void write_Cs_ao(const TLRI& Vs, const std::string& file_path); +template +TLRI read_Vs_abf(const std::string& file_path, const double& threshold = 1e-10); +template +void write_Vs_abf(const TLRI& Vs, const std::string& file_path); + +template +struct is_std_array : std::false_type +{ +}; +template +struct is_std_array> : std::true_type +{ +}; +template +struct is_tensor : std::false_type +{ +}; +template +struct is_tensor> : std::true_type +{ +}; + +template +struct TinType; + +template +struct TinType> +{ + using type = T; +}; + +template +struct TinType, N>> +{ + using type = T; +}; + +template ::value>> +inline void init_elem(Tdata& data, const size_t ndim0, const size_t ndim1) +{ + data = Tdata({ndim0, ndim1}); +}; +template +extern void init_elem(std::array, N>& data, const size_t ndim0, const size_t ndim1); + +template ::value && !is_tensor::value>> +inline void add_elem(Tdata& data, const Tdata& val, const Tdata& frac) +{ + data += frac * val; +}; +template +extern void add_elem(std::array& data, const T& val, const T& frac); +template ::value>> +inline void add_elem(const Tdata& data, + const int lmp, + const int lmq, + const typename TinType::type& val, + const typename TinType::type& frac) +{ + data(lmp, lmq) += frac * val; +}; +template +extern void add_elem(std::array, N>& data, + const int lmp, + const int lmq, + const std::array& val, + const T& frac); +template ::value>> +inline void add_elem(Tdata& data, + const int lmp0, + const int lmq0, + const Tdata& val, + const int lmp1, + const int lmq1, + const typename TinType::type& frac) +{ + data(lmp0, lmq0) += frac * val(lmp1, lmq1); +}; +template +extern void add_elem(std::array, N>& data, + const int lmp0, + const int lmq0, + const std::array, N>& val, + const int lmp1, + const int lmq1, + const T& frac); + +template +inline RI::Tensor convert(RI::Tensor&& data); +template +extern std::array, N> convert(std::array, N>&& data); + +// template +// typename std::enable_if::value, T>::type +// inline check_zero(T value) { +// return (std::abs(value) < 1e-8) ? static_cast(0) : value; +// } + +// template +// typename std::enable_if::value, T>::type +// inline check_zero(const T& value) { +// using RealType = typename T::value_type; +// RealType real_part = std::real(value); +// RealType imag_part = std::imag(value); + +// real_part = (std::abs(real_part) < 1e-8) ? 0 : real_part; +// imag_part = (std::abs(imag_part) < 1e-8) ? 0 : imag_part; + +// return std::complex(real_part, imag_part); +// } + +// template +// extern RI::Tensor check_zero(RI::Tensor&& data); +// template +// extern std::array, N> check_zero(std::array, N>&& data); + +template +struct plus +{ + T operator()(const T& lhs, const T& rhs) const + { + using namespace RI::Array_Operator; + return lhs + rhs; + } +}; +} // namespace LRI_CV_Tools + +#include "LRI_CV_Tools.hpp" +#include "write_ri_cv.hpp" +#endif diff --git a/source/source_lcao/module_ri/LRI_CV_Tools.hpp b/source/source_lcao/module_ri/LRI_CV_Tools.hpp index 110db1bf80..bbf393a6ec 100644 --- a/source/source_lcao/module_ri/LRI_CV_Tools.hpp +++ b/source/source_lcao/module_ri/LRI_CV_Tools.hpp @@ -1,562 +1,562 @@ -//======================= -// AUTHOR : Peize Lin -// DATE : 2022-10-24 -//======================= - -#ifndef LRI_CV_TOOLS_HPP -#define LRI_CV_TOOLS_HPP - -#include "../../source_base/mathzone.h" -#include "Inverse_Matrix.h" -#include "LRI_CV_Tools.h" -#include "RI_Util.h" - -#include -#include - -template -RI::Tensor LRI_CV_Tools::cal_I(const RI::Tensor& m, - const typename Inverse_Matrix::Method method, - const double& threshold_condition_number) -{ - Inverse_Matrix I; - I.input(m); - I.cal_inverse(method, threshold_condition_number); - return I.output(); -} - -template -std::vector>> LRI_CV_Tools::cal_I(const std::vector>>& ms, - const typename Inverse_Matrix::Method method, - const double& threshold_condition_number) -{ - Inverse_Matrix I; - I.input(ms); - I.cal_inverse(method, threshold_condition_number); - 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 -RI::Tensor LRI_CV_Tools::mul2(const T& t1, const RI::Tensor& t2) { - return t1 * t2; -} - -template -std::map> - LRI_CV_Tools::mul2(const T& t1, - const std::map>& t2) { - std::map> res; - for (const auto& outerPair: t2) { - const TkeyA keyA = outerPair.first; - const std::map& innerMap = outerPair.second; - std::map newInnerMap; - - for (const auto& innerPair: innerMap) { - const TkeyB keyB = innerPair.first; - const Tvalue value = innerPair.second; - newInnerMap[keyB] = mul2(t1, value); - } - - res[keyA] = newInnerMap; - } - - return res; -} - -/* -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 < v.size(); ++i) - for (std::size_t j = 0; j < N; ++j) - v[i][j] = v1[i][j] - v2[i][j]; - return v; -} - -template -std::map>> LRI_CV_Tools::minus( - std::map>>& v1, - std::map>>& v2) { - std::array>, N> v1_order - = change_order(std::move(v1)); - std::array>, N> v2_order - = change_order(std::move(v2)); - auto dv = minus(v1_order, v2_order); - return change_order(std::move(dv)); -} - -template -std::array>, N> LRI_CV_Tools::minus( - std::array>, N>& v1, - std::array>, N>& v2) { - std::array>, N> dv; - for (size_t i = 0; i != N; ++i) - dv[i] = minus(v1[i], v2[i]); - return dv; -} - -template -std::map> - LRI_CV_Tools::minus(std::map>& v1, - std::map>& v2) { - assert(v1.size() == v2.size()); - using namespace RI::Map_Operator; - using namespace RI::Array_Operator; - - std::map> dv; - auto it1 = v1.begin(); - auto it2 = v2.begin(); - while (it1 != v1.end() && it2 != v2.end()) { - assert(it1->first == it2->first); - const TkeyA& keyA = it1->first; - const std::map& map1 = it1->second; - const std::map& map2 = it2->second; - dv[keyA] = map1 - map2; - ++it1; - ++it2; - } - return dv; -} - -template -std::vector> - LRI_CV_Tools::add(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 < v.size(); ++i) - for (std::size_t j = 0; j < N; ++j) - v[i][j] = v1[i][j] + v2[i][j]; - return v; -} - -template -std::map>> LRI_CV_Tools::add( - std::map>>& v1, - std::map>>& v2) { - std::array>, N> v1_order - = change_order(std::move(v1)); - std::array>, N> v2_order - = change_order(std::move(v2)); - auto dv = add(v1_order, v2_order); - return change_order(std::move(dv)); -} - -template -std::array>, N> LRI_CV_Tools::add( - std::array>, N>& v1, - std::array>, N>& v2) { - std::array>, N> dv; - for (size_t i = 0; i != N; ++i) - dv[i] = add(v1[i], v2[i]); - return dv; -} - -template -std::map> - LRI_CV_Tools::add(std::map>& v1, - std::map>& v2) { - assert(v1.size() == v2.size()); - using namespace RI::Map_Operator; - using namespace RI::Array_Operator; - - std::map> dv; - auto it1 = v1.begin(); - auto it2 = v2.begin(); - while (it1 != v1.end() && it2 != v2.end()) { - assert(it1->first == it2->first); - const TkeyA& keyA = it1->first; - const std::map& map1 = it1->second; - const std::map& map2 = it2->second; - dv[keyA] = map1 + map2; - ++it1; - ++it2; - } - return dv; -} - -template -std::array LRI_CV_Tools::negative(const std::array& v_in) { - std::array v_out; - for (std::size_t i = 0; i < N; ++i) - v_out[i] = -v_in[i]; - return v_out; -} - -template -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 < c_in.shape[0]; ++i0) - for (size_t i1 = 0; i1 < c_in.shape[1]; ++i1) - for (size_t i2 = 0; i2 < c_in.shape[2]; ++i2) - c_out(i0, i2, i1) = c_in(i0, i1, i2); - return c_out; -} - -template -std::array LRI_CV_Tools::transpose12(const std::array& c_in) { - std::array c_out; - for (size_t i = 0; i < N; ++i) - c_out[i] = transpose12(c_in[i]); - return c_out; -} - -template -std::array, N> - LRI_CV_Tools::change_order(std::vector>&& ds_in) { - std::array, N> ds; - for (int ix = 0; ix < N; ++ix) { - ds[ix].resize(ds_in.size()); - for (int iv = 0; iv < ds_in.size(); ++iv) - ds[ix][iv] = std::move(ds_in[iv][ix]); - } - return ds; -} - -template -std::vector> - LRI_CV_Tools::change_order(std::array, N>&& ds_in) { - std::vector> ds(ds_in[0].size()); - for (int ix = 0; ix < N; ++ix) { - assert(ds.size() == ds_in[ix].size()); - for (int iv = 0; iv < ds.size(); ++iv) - ds[iv][ix] = std::move(ds_in[ix][iv]); - } - return ds; -} - -template -std::array>, N> LRI_CV_Tools::change_order( - std::vector>>&& ds_in) { - std::array>, N> ds; - for (int ix = 0; ix < N; ++ix) { - ds[ix].resize(ds_in.size()); - for (int i0 = 0; i0 < ds_in.size(); ++i0) { - ds[ix][i0].resize(ds_in[i0].size()); - for (int i1 = 0; i1 < ds_in[i0].size(); ++i1) - ds[ix][i0][i1] = std::move(ds_in[i0][i1][ix]); - } - } - return ds; -} - -template -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 < N; ++ix) - ds[ix][ds_A.first][ds_B.first] = std::move(ds_B.second[ix]); - return ds; -} - -template -std::map>> - LRI_CV_Tools::change_order( - std::array>, N>&& ds_in) { - std::map>> ds; - for (int ix = 0; ix < N; ++ix) - for (auto& ds_A: ds_in[ix]) - for (auto& ds_B: ds_A.second) - ds[ds_A.first][ds_B.first][ix] = std::move(ds_B.second); - return ds; -} - -template -std::array LRI_CV_Tools::cal_latvec_range(const double& rcut_times, - const UnitCell &ucell, - const std::vector& orb_cutoff) { - double Rcut_max = 0; - for(int T=0; T proj = ModuleBase::Mathzone::latvec_projection( - std::array,3>{ucell.a1, ucell.a2, ucell.a3}); - const ModuleBase::Vector3 latvec_times = Rcut_max * rcut_times / (proj * ucell.lat0); - const ModuleBase::Vector3 latvec_times_ceil = {static_cast(std::ceil(latvec_times.x)), - static_cast(std::ceil(latvec_times.y)), - static_cast(std::ceil(latvec_times.z))}; - const ModuleBase::Vector3 period = 2 * latvec_times_ceil + ModuleBase::Vector3{1,1,1}; - return std::array{period.x, period.y, period.z}; -} - -template -std::map,RI::Tensor>>> -LRI_CV_Tools::get_CVws( - const UnitCell &ucell, - const std::map>,RI::Tensor>> &CVs) -{ - std::map,RI::Tensor>>> CVws; - for(const auto &CVs_A : CVs) - { - const TA iat0 = CVs_A.first; - const int it0 = ucell.iat2it[iat0]; - const int ia0 = ucell.iat2ia[iat0]; - const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; - for(const auto &CVs_B : CVs_A.second) - { - const TA iat1 = CVs_B.first.first; - const int it1 = ucell.iat2it[iat1]; - const int ia1 = ucell.iat2ia[iat1]; - const std::array &cell1 = CVs_B.first.second; - const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; - const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); - CVws[it0][it1][R_delta] = CVs_B.second; - } - } - return CVws; -} - -template -std::map, std::array, 3>>>> LRI_CV_Tools:: - get_dCVws(const UnitCell& ucell, - const std::map>, std::array, 3>>>& dCVs) -{ - std::map, std::array, 3>>>> dCVws; - for (const auto& dCVs_A: dCVs) - { - const TA iat0 = dCVs_A.first; - const int it0 = ucell.iat2it[iat0]; - const int ia0 = ucell.iat2ia[iat0]; - const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; - for (const auto& dCVs_B: dCVs_A.second) - { - const TA iat1 = dCVs_B.first.first; - const int it1 = ucell.iat2it[iat1]; - const int ia1 = ucell.iat2ia[iat1]; - const std::array& cell1 = dCVs_B.first.second; - const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; - const Abfs::Vector3_Order R_delta - = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); - dCVws[it0][it1][R_delta] = dCVs_B.second; - } - } - return dCVws; -} - -template -void LRI_CV_Tools::init_elem(std::array, N>& data, - const size_t ndim0, - const size_t ndim1) { - for (size_t i = 0; i < N; ++i) { - data[i] = RI::Tensor({ndim0, ndim1}); - } -} - -template -void LRI_CV_Tools::add_elem(std::array& data, - const T& val, - const T& frac) { - for (size_t i = 0; i < N; ++i) - data[i] += frac * val; -} - -template -void LRI_CV_Tools::add_elem(std::array, N>& data, - const int lmp, - const int lmq, - const std::array& val, - const T& frac) { - for (size_t i = 0; i < N; ++i) { - data[i](lmp, lmq) += frac * val[i]; - } -} - -template -void LRI_CV_Tools::add_elem(std::array, N>& data, - const int lmp0, - const int lmq0, - const std::array, N>& val, - const int lmp1, - const int lmq1, - const T& frac) { - for (size_t i = 0; i < N; ++i) { - data[i](lmp0, lmq0) += frac * val[i](lmp1, lmq1); - } -} - -template -RI::Tensor LRI_CV_Tools::convert(RI::Tensor&& data) { - return RI::Global_Func::convert(data); -} - -template -std::array, N> - LRI_CV_Tools::convert(std::array, N>&& data) { - std::array, N> out; - for (size_t i = 0; i != N; ++i) - out[i] = RI::Global_Func::convert(data[i]); - return out; -} - -// template -// RI::Tensor LRI_CV_Tools::check_zero(RI::Tensor&& data) { -// RI::Tensor result(data.shape); - -// const std::size_t rows = data.shape[0]; -// const std::size_t cols = data.shape[1]; - -// for (std::size_t i = 0; i < rows; ++i) { -// for (std::size_t j = 0; j < cols; ++j) { -// result(i, j) = LRI_CV_Tools::check_zero(data(i, j)); -// } -// } - -// return result; -// } - -// template -// std::array, N> -// LRI_CV_Tools::check_zero(std::array, N>&& data) { -// std::array, N> result; - -// for (size_t i = 0; i != N; ++i) -// result[i] = LRI_CV_Tools::check_zero(std::move(data[i])); - -// return result; -// } - - -// dMRs[ipos0][ipos1] = \nabla_{ipos0} M R_{ipos1} -template -std::array,RI::Tensor>>,3>,3> -LRI_CV_Tools::cal_dMRs( - const UnitCell &ucell, - const std::array,RI::Tensor>>,3> &dMs) -{ - auto get_R_delta = [&](const TA &iat0, const std::pair &A1) -> std::array - { - const TA iat1 = A1.first; - const TC &cell1 = A1.second; - const int it0 = ucell.iat2it[iat0]; - const int ia0 = ucell.iat2ia[iat0]; - const int it1 = ucell.iat2it[iat1]; - const int ia1 = ucell.iat2ia[iat1]; - const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; - const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; - const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); - return std::array{R_delta.x, R_delta.y, R_delta.z}; - }; - constexpr int Npos = 3; - std::array,RI::Tensor>>,Npos>,Npos> dMRs; - for(int ipos0=0; ipos0 A1 = dMs_B.first; - const RI::Tensor &dM = dMs_B.second; - const std::array R_delta = get_R_delta(iat0, A1); - dMRs[ipos0][ipos1][iat0][A1] = dM * R_delta[ipos1]; - } - } - } - } - return dMRs; -} - -#endif +//======================= +// AUTHOR : Peize Lin +// DATE : 2022-10-24 +//======================= + +#ifndef LRI_CV_TOOLS_HPP +#define LRI_CV_TOOLS_HPP + +#include "../../source_base/mathzone.h" +#include "Inverse_Matrix.h" +#include "LRI_CV_Tools.h" +#include "RI_Util.h" + +#include +#include + +template +RI::Tensor LRI_CV_Tools::cal_I(const RI::Tensor& m, + const typename Inverse_Matrix::Method method, + const double& threshold_condition_number) +{ + Inverse_Matrix I; + I.input(m); + I.cal_inverse(method, threshold_condition_number); + return I.output(); +} + +template +std::vector>> LRI_CV_Tools::cal_I(const std::vector>>& ms, + const typename Inverse_Matrix::Method method, + const double& threshold_condition_number) +{ + Inverse_Matrix I; + I.input(ms); + I.cal_inverse(method, threshold_condition_number); + 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 +RI::Tensor LRI_CV_Tools::mul2(const T& t1, const RI::Tensor& t2) { + return t1 * t2; +} + +template +std::map> + LRI_CV_Tools::mul2(const T& t1, + const std::map>& t2) { + std::map> res; + for (const auto& outerPair: t2) { + const TkeyA keyA = outerPair.first; + const std::map& innerMap = outerPair.second; + std::map newInnerMap; + + for (const auto& innerPair: innerMap) { + const TkeyB keyB = innerPair.first; + const Tvalue value = innerPair.second; + newInnerMap[keyB] = mul2(t1, value); + } + + res[keyA] = newInnerMap; + } + + return res; +} + +/* +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 < v.size(); ++i) + for (std::size_t j = 0; j < N; ++j) + v[i][j] = v1[i][j] - v2[i][j]; + return v; +} + +template +std::map>> LRI_CV_Tools::minus( + std::map>>& v1, + std::map>>& v2) { + std::array>, N> v1_order + = change_order(std::move(v1)); + std::array>, N> v2_order + = change_order(std::move(v2)); + auto dv = minus(v1_order, v2_order); + return change_order(std::move(dv)); +} + +template +std::array>, N> LRI_CV_Tools::minus( + std::array>, N>& v1, + std::array>, N>& v2) { + std::array>, N> dv; + for (size_t i = 0; i != N; ++i) + dv[i] = minus(v1[i], v2[i]); + return dv; +} + +template +std::map> + LRI_CV_Tools::minus(std::map>& v1, + std::map>& v2) { + assert(v1.size() == v2.size()); + using namespace RI::Map_Operator; + using namespace RI::Array_Operator; + + std::map> dv; + auto it1 = v1.begin(); + auto it2 = v2.begin(); + while (it1 != v1.end() && it2 != v2.end()) { + assert(it1->first == it2->first); + const TkeyA& keyA = it1->first; + const std::map& map1 = it1->second; + const std::map& map2 = it2->second; + dv[keyA] = map1 - map2; + ++it1; + ++it2; + } + return dv; +} + +template +std::vector> + LRI_CV_Tools::add(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 < v.size(); ++i) + for (std::size_t j = 0; j < N; ++j) + v[i][j] = v1[i][j] + v2[i][j]; + return v; +} + +template +std::map>> LRI_CV_Tools::add( + std::map>>& v1, + std::map>>& v2) { + std::array>, N> v1_order + = change_order(std::move(v1)); + std::array>, N> v2_order + = change_order(std::move(v2)); + auto dv = add(v1_order, v2_order); + return change_order(std::move(dv)); +} + +template +std::array>, N> LRI_CV_Tools::add( + std::array>, N>& v1, + std::array>, N>& v2) { + std::array>, N> dv; + for (size_t i = 0; i != N; ++i) + dv[i] = add(v1[i], v2[i]); + return dv; +} + +template +std::map> + LRI_CV_Tools::add(std::map>& v1, + std::map>& v2) { + assert(v1.size() == v2.size()); + using namespace RI::Map_Operator; + using namespace RI::Array_Operator; + + std::map> dv; + auto it1 = v1.begin(); + auto it2 = v2.begin(); + while (it1 != v1.end() && it2 != v2.end()) { + assert(it1->first == it2->first); + const TkeyA& keyA = it1->first; + const std::map& map1 = it1->second; + const std::map& map2 = it2->second; + dv[keyA] = map1 + map2; + ++it1; + ++it2; + } + return dv; +} + +template +std::array LRI_CV_Tools::negative(const std::array& v_in) { + std::array v_out; + for (std::size_t i = 0; i < N; ++i) + v_out[i] = -v_in[i]; + return v_out; +} + +template +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 < c_in.shape[0]; ++i0) + for (size_t i1 = 0; i1 < c_in.shape[1]; ++i1) + for (size_t i2 = 0; i2 < c_in.shape[2]; ++i2) + c_out(i0, i2, i1) = c_in(i0, i1, i2); + return c_out; +} + +template +std::array LRI_CV_Tools::transpose12(const std::array& c_in) { + std::array c_out; + for (size_t i = 0; i < N; ++i) + c_out[i] = transpose12(c_in[i]); + return c_out; +} + +template +std::array, N> + LRI_CV_Tools::change_order(std::vector>&& ds_in) { + std::array, N> ds; + for (int ix = 0; ix < N; ++ix) { + ds[ix].resize(ds_in.size()); + for (int iv = 0; iv < ds_in.size(); ++iv) + ds[ix][iv] = std::move(ds_in[iv][ix]); + } + return ds; +} + +template +std::vector> + LRI_CV_Tools::change_order(std::array, N>&& ds_in) { + std::vector> ds(ds_in[0].size()); + for (int ix = 0; ix < N; ++ix) { + assert(ds.size() == ds_in[ix].size()); + for (int iv = 0; iv < ds.size(); ++iv) + ds[iv][ix] = std::move(ds_in[ix][iv]); + } + return ds; +} + +template +std::array>, N> LRI_CV_Tools::change_order( + std::vector>>&& ds_in) { + std::array>, N> ds; + for (int ix = 0; ix < N; ++ix) { + ds[ix].resize(ds_in.size()); + for (int i0 = 0; i0 < ds_in.size(); ++i0) { + ds[ix][i0].resize(ds_in[i0].size()); + for (int i1 = 0; i1 < ds_in[i0].size(); ++i1) + ds[ix][i0][i1] = std::move(ds_in[i0][i1][ix]); + } + } + return ds; +} + +template +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 < N; ++ix) + ds[ix][ds_A.first][ds_B.first] = std::move(ds_B.second[ix]); + return ds; +} + +template +std::map>> + LRI_CV_Tools::change_order( + std::array>, N>&& ds_in) { + std::map>> ds; + for (int ix = 0; ix < N; ++ix) + for (auto& ds_A: ds_in[ix]) + for (auto& ds_B: ds_A.second) + ds[ds_A.first][ds_B.first][ix] = std::move(ds_B.second); + return ds; +} + +template +std::array LRI_CV_Tools::cal_latvec_range(const double& rcut_times, + const UnitCell &ucell, + const std::vector& orb_cutoff) { + double Rcut_max = 0; + for(int T=0; T proj = ModuleBase::Mathzone::latvec_projection( + std::array,3>{ucell.a1, ucell.a2, ucell.a3}); + const ModuleBase::Vector3 latvec_times = Rcut_max * rcut_times / (proj * ucell.lat0); + const ModuleBase::Vector3 latvec_times_ceil = {static_cast(std::ceil(latvec_times.x)), + static_cast(std::ceil(latvec_times.y)), + static_cast(std::ceil(latvec_times.z))}; + const ModuleBase::Vector3 period = 2 * latvec_times_ceil + ModuleBase::Vector3{1,1,1}; + return std::array{period.x, period.y, period.z}; +} + +template +std::map,RI::Tensor>>> +LRI_CV_Tools::get_CVws( + const UnitCell &ucell, + const std::map>,RI::Tensor>> &CVs) +{ + std::map,RI::Tensor>>> CVws; + for(const auto &CVs_A : CVs) + { + const TA iat0 = CVs_A.first; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + for(const auto &CVs_B : CVs_A.second) + { + const TA iat1 = CVs_B.first.first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const std::array &cell1 = CVs_B.first.second; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); + CVws[it0][it1][R_delta] = CVs_B.second; + } + } + return CVws; +} + +template +std::map, std::array, 3>>>> LRI_CV_Tools:: + get_dCVws(const UnitCell& ucell, + const std::map>, std::array, 3>>>& dCVs) +{ + std::map, std::array, 3>>>> dCVws; + for (const auto& dCVs_A: dCVs) + { + const TA iat0 = dCVs_A.first; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + for (const auto& dCVs_B: dCVs_A.second) + { + const TA iat1 = dCVs_B.first.first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const std::array& cell1 = dCVs_B.first.second; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const Abfs::Vector3_Order R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + dCVws[it0][it1][R_delta] = dCVs_B.second; + } + } + return dCVws; +} + +template +void LRI_CV_Tools::init_elem(std::array, N>& data, + const size_t ndim0, + const size_t ndim1) { + for (size_t i = 0; i < N; ++i) { + data[i] = RI::Tensor({ndim0, ndim1}); + } +} + +template +void LRI_CV_Tools::add_elem(std::array& data, + const T& val, + const T& frac) { + for (size_t i = 0; i < N; ++i) + data[i] += frac * val; +} + +template +void LRI_CV_Tools::add_elem(std::array, N>& data, + const int lmp, + const int lmq, + const std::array& val, + const T& frac) { + for (size_t i = 0; i < N; ++i) { + data[i](lmp, lmq) += frac * val[i]; + } +} + +template +void LRI_CV_Tools::add_elem(std::array, N>& data, + const int lmp0, + const int lmq0, + const std::array, N>& val, + const int lmp1, + const int lmq1, + const T& frac) { + for (size_t i = 0; i < N; ++i) { + data[i](lmp0, lmq0) += frac * val[i](lmp1, lmq1); + } +} + +template +RI::Tensor LRI_CV_Tools::convert(RI::Tensor&& data) { + return RI::Global_Func::convert(data); +} + +template +std::array, N> + LRI_CV_Tools::convert(std::array, N>&& data) { + std::array, N> out; + for (size_t i = 0; i != N; ++i) + out[i] = RI::Global_Func::convert(data[i]); + return out; +} + +// template +// RI::Tensor LRI_CV_Tools::check_zero(RI::Tensor&& data) { +// RI::Tensor result(data.shape); + +// const std::size_t rows = data.shape[0]; +// const std::size_t cols = data.shape[1]; + +// for (std::size_t i = 0; i < rows; ++i) { +// for (std::size_t j = 0; j < cols; ++j) { +// result(i, j) = LRI_CV_Tools::check_zero(data(i, j)); +// } +// } + +// return result; +// } + +// template +// std::array, N> +// LRI_CV_Tools::check_zero(std::array, N>&& data) { +// std::array, N> result; + +// for (size_t i = 0; i != N; ++i) +// result[i] = LRI_CV_Tools::check_zero(std::move(data[i])); + +// return result; +// } + + +// dMRs[ipos0][ipos1] = \nabla_{ipos0} M R_{ipos1} +template +std::array,RI::Tensor>>,3>,3> +LRI_CV_Tools::cal_dMRs( + const UnitCell &ucell, + const std::array,RI::Tensor>>,3> &dMs) +{ + auto get_R_delta = [&](const TA &iat0, const std::pair &A1) -> std::array + { + const TA iat1 = A1.first; + const TC &cell1 = A1.second; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const Abfs::Vector3_Order R_delta = -tau0+tau1+(RI_Util::array3_to_Vector3(cell1)*ucell.latvec); + return std::array{R_delta.x, R_delta.y, R_delta.z}; + }; + constexpr int Npos = 3; + std::array,RI::Tensor>>,Npos>,Npos> dMRs; + for(int ipos0=0; ipos0 A1 = dMs_B.first; + const RI::Tensor &dM = dMs_B.second; + const std::array R_delta = get_R_delta(iat0, A1); + dMRs[ipos0][ipos1][iat0][A1] = dM * R_delta[ipos1]; + } + } + } + } + return dMRs; +} + +#endif diff --git a/source/source_lcao/module_ri/RI_2D_Comm.cpp b/source/source_lcao/module_ri/RI_2D_Comm.cpp index 90c016f51d..fc59265dac 100644 --- a/source/source_lcao/module_ri/RI_2D_Comm.cpp +++ b/source/source_lcao/module_ri/RI_2D_Comm.cpp @@ -6,6 +6,7 @@ #include "source_io/module_parameter/parameter.h" #include "RI_2D_Comm.h" #include "source_cell/klist.h" +#include "source_io/module_parameter/parameter.h" #include #include diff --git a/source/source_lcao/module_ri/RI_2D_Comm.h b/source/source_lcao/module_ri/RI_2D_Comm.h index 9b90c8a3ae..a68c6bd8fd 100644 --- a/source/source_lcao/module_ri/RI_2D_Comm.h +++ b/source/source_lcao/module_ri/RI_2D_Comm.h @@ -11,32 +11,32 @@ #include "source_cell/klist.h" #include - +#include #include -#include -#include +#include #include +#include #include -#include -#include +#include +#include namespace RI_2D_Comm { - using TA = int; - using Tcell = int; - static const size_t Ndim = 3; - using TC = std::array; - using TAC = std::pair; +using TA = int; +using Tcell = int; +static const size_t Ndim = 3; +using TC = std::array; +using TAC = std::pair; -//public: - template - extern std::vector>>> - split_m2D_ktoR(const UnitCell& ucell, - const K_Vectors& kv, - const std::vector& mks_2D, - const Parallel_2D& pv, - const int nspin, - const bool spgsym = false); +// public: +template +extern std::vector>>> split_m2D_ktoR( + const UnitCell& ucell, + const K_Vectors& kv, + const std::vector& mks_2D, + const Parallel_2D& pv, + const int nspin, + const bool spgsym = false); // judge[is] = {s0, s1} extern std::vector, std::set>> @@ -44,7 +44,7 @@ namespace RI_2D_Comm template extern void add_Hexx( - const UnitCell& ucell, + const UnitCell& ucell, const K_Vectors& kv, const int ik, const double alpha, @@ -68,11 +68,11 @@ namespace RI_2D_Comm extern void add_HexxR( const int current_spin, const double alpha, - const std::vector>>>& Hs, - const Parallel_Orbitals& pv, - const int npol, - hamilt::HContainer& HlocR, - const RI::Cell_Nearest* const cell_nearest = nullptr); + const std::vector>>>& Hs, + const Parallel_Orbitals& pv, + const int npol, + hamilt::HContainer& HlocR, + const RI::Cell_Nearest* const cell_nearest = nullptr); template extern std::vector> Hexxs_to_Hk( @@ -94,7 +94,28 @@ 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 UnitCell& ucell, const int iat, const int iw_b, const int is_b); -} + + template + extern std::map> comm_map2_first(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const std::set& s0, + const std::set& s1); + template + extern std::map> comm_map2(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const Tjudge& judge); + template + extern void set_value_add(Tkey&& key, Tvalue&& value, std::map& data); + template + extern void set_value_add(std::tuple&& key, + Tvalue&& value, + std::map>& data); + template + extern void add_datas(std::map&& data_local, std::map& data_recv); + template + extern void add_datas(std::map>&& data_local, + std::map>& data_recv); +} // namespace RI_2D_Comm #include "RI_2D_Comm.hpp" diff --git a/source/source_lcao/module_ri/RI_2D_Comm.hpp b/source/source_lcao/module_ri/RI_2D_Comm.hpp index dfd1162104..75e25daa3f 100644 --- a/source/source_lcao/module_ri/RI_2D_Comm.hpp +++ b/source/source_lcao/module_ri/RI_2D_Comm.hpp @@ -5,13 +5,17 @@ #ifndef RI_2D_COMM_HPP #define RI_2D_COMM_HPP - #include "RI_2D_Comm.h" #include "RI_Util.h" #include "source_base/tool_title.h" #include "source_base/timer.h" #include "source_lcao/LCAO_domain.h" #include "source_io/module_parameter/parameter.h" +#include +#include +#include +#include +#include #include #include @@ -37,7 +41,7 @@ auto RI_2D_Comm::split_m2D_ktoR(const UnitCell& ucell, -> std::vector>>> { ModuleBase::TITLE("RI_2D_Comm","split_m2D_ktoR"); - ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); + ModuleBase::timer::tick("RI_2D_Comm", "split_m2D_ktoR"); const TC period = RI_Util::get_Born_vonKarmen_period(kv); const std::map nspin_k = {{1,1}, {2,2}, {4,1}}; @@ -125,7 +129,7 @@ void RI_2D_Comm::add_Hexx( const UnitCell &ucell, const K_Vectors &kv, const int ik, - const double alpha, + const double alpha, const std::vector>>> &Hs, const Parallel_Orbitals& pv, TK* hk) @@ -145,7 +149,7 @@ void RI_2D_Comm::add_Hexx( { const TA &iat1 = Hs_tmpB.first.first; const TC &cell1 = Hs_tmpB.first.second; - const std::complex frac = alpha + const std::complex frac = alpha * std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (kv.kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1)*ucell.latvec)) ); const RI::Tensor &H = Hs_tmpB.second; for(size_t iw0_b=0; iw0_b void RI_2D_Comm::add_Hexx_td( - const UnitCell &ucell, + const UnitCell& ucell, const K_Vectors& kv, const int ik, const double alpha, @@ -183,20 +188,20 @@ void RI_2D_Comm::add_Hexx_td( ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx_td"); const std::map> is_list = {{1, {0}}, {2, {kv.isk[ik]}}, {4, {0, 1, 2, 3}}}; - for (const int is_b: is_list.at(PARAM.inp.nspin)) + for (const int is_b : is_list.at(PARAM.inp.nspin)) { - int is0_b, is1_b; + int is0_b = 0; + int is1_b = 0; std::tie(is0_b, is1_b) = RI_2D_Comm::split_is_block(is_b); - for (const auto& Hs_tmpA: Hs[is_b]) + for (const auto& Hs_tmpA : Hs[is_b]) { const TA& iat0 = Hs_tmpA.first; - for (const auto& Hs_tmpB: Hs_tmpA.second) + for (const auto& Hs_tmpB : Hs_tmpA.second) { const TA& iat1 = Hs_tmpB.first.first; const TC& cell1 = Hs_tmpB.first.second; const ModuleBase::Vector3 r_index = RI_Util::array3_to_Vector3(cell1); - // cal tddft phase for hybrid gauge - ModuleBase::Vector3 dtau = ucell.cal_dtau(iat0, iat1, r_index); + const ModuleBase::Vector3 dtau = ucell.cal_dtau(iat0, iat1, r_index); const double arg_td = At * dtau * ucell.lat0; const std::complex frac @@ -232,6 +237,7 @@ void RI_2D_Comm::add_Hexx_td( } ModuleBase::timer::tick("RI_2D_Comm", "add_Hexx_td"); } + std::tuple RI_2D_Comm::get_iat_iw_is_block(const UnitCell& ucell,const int& iwt) { @@ -346,4 +352,119 @@ void RI_2D_Comm::add_HexxR( ModuleBase::timer::tick("RI_2D_Comm", "add_HexxR"); } +template +std::map> RI_2D_Comm::comm_map2_first(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const std::set& s0, + const std::set& s1) +{ + RI::Communicate_Map_Period::Judge_Map2_First judge; + judge.s0 = s0; + judge.s1 = s1; + return comm_map2(mpi_comm, Ds_in, judge); +} + +template +std::map> RI_2D_Comm::comm_map2(const MPI_Comm& mpi_comm, + const std::map>& Ds_in, + const Tjudge& judge) +{ + Comm::Comm_Assemble, T, std::map>, Tjudge, std::map>> + com(mpi_comm); + + com.traverse_keys_provide = Comm::Communicate_Map::traverse_keys; + com.get_value_provide = Comm::Communicate_Map::get_value; + com.set_value_require = set_value_add; + com.flag_lock_set_value = Comm::Comm_Tools::Lock_Type::Copy_merge; + com.init_datas_local = Comm::Communicate_Map::init_datas_local; + com.add_datas = add_datas; + + std::map> Ds_out; + com.communicate(Ds_in, judge, Ds_out); + return Ds_out; +} + +template +void RI_2D_Comm::set_value_add(Tkey&& key, Tvalue&& value, std::map& data) +{ + using namespace RI::Array_Operator; + auto ptr = data.find(key); + if (ptr == data.end()) + data[key] = std::move(value); + else + ptr->second = ptr->second + std::move(value); +} + +template +void RI_2D_Comm::set_value_add(std::tuple&& key, + Tvalue&& value, + std::map>& data) +{ + set_value_add(std::move(std::get<1>(key)), std::move(value), data[std::get<0>(key)]); +} + +template +void RI_2D_Comm::add_datas(std::map&& data_local, std::map& data_recv) +{ + using namespace RI::Array_Operator; + auto ptr_local = data_local.begin(); + auto ptr_recv = data_recv.begin(); + for (; ptr_local != data_local.end() && ptr_recv != data_recv.end();) + { + const Tkey& key_local = ptr_local->first; + const Tkey& key_recv = ptr_recv->first; + if (key_local == key_recv) + { + ptr_recv->second = ptr_recv->second + std::move(ptr_local->second); + ++ptr_local; + ++ptr_recv; + } + else if (key_local < key_recv) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, key_local, std::move(ptr_local->second)); + ++ptr_local; + } + else + { + ++ptr_recv; + } + } + for (; ptr_local != data_local.end(); ++ptr_local) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, ptr_local->first, std::move(ptr_local->second)); + } +} + +template +void RI_2D_Comm::add_datas(std::map>&& data_local, + std::map>& data_recv) +{ + auto ptr_local = data_local.begin(); + auto ptr_recv = data_recv.begin(); + for (; ptr_local != data_local.end() && ptr_recv != data_recv.end();) + { + const Tkey0& key_local = ptr_local->first; + const Tkey0& key_recv = ptr_recv->first; + if (key_local == key_recv) + { + add_datas(std::move(ptr_local->second), ptr_recv->second); + ++ptr_local; + ++ptr_recv; + } + else if (key_local < key_recv) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, key_local, std::move(ptr_local->second)); + ++ptr_local; + } + else + { + ++ptr_recv; + } + } + for (; ptr_local != data_local.end(); ++ptr_local) + { + ptr_recv = data_recv.emplace_hint(ptr_recv, ptr_local->first, std::move(ptr_local->second)); + } +} + #endif diff --git a/source/source_lcao/module_ri/RI_Util.hpp b/source/source_lcao/module_ri/RI_Util.hpp index 7e0fd61d6c..a5bb67e4e7 100644 --- a/source/source_lcao/module_ri/RI_Util.hpp +++ b/source/source_lcao/module_ri/RI_Util.hpp @@ -6,8 +6,8 @@ #ifndef RI_UTIL_HPP #define RI_UTIL_HPP -#include "RI_Util.h" -#include "source_base/global_function.h" +#include "RI_Util.h" +#include "source_base/global_function.h" #include "source_io/module_parameter/parameter.h" namespace RI_Util @@ -82,7 +82,7 @@ namespace RI_Util { // 4/3 * pi * Rcut^3 = V_{supercell} = V_{unitcell} * Nk const int nspin0 = (PARAM.inp.nspin==2) ? 2 : 1; - const double Rcut = std::pow(0.75 * p_kv->get_nkstot_full()/nspin0 * ucell.omega / (ModuleBase::PI), 1.0/3.0); + const double Rcut = std::pow(0.75 * p_kv->get_nkstot_full() * ucell.omega / (ModuleBase::PI), 1.0/3.0); param["Rcut"] = ModuleBase::GlobalFunc::TO_STRING(Rcut); } else if(param.at("singularity_correction") == "revised_spencer") @@ -115,16 +115,32 @@ namespace RI_Util std::map>> coulomb_param_ewald; for(auto ¶m_list : coulomb_param_updated) { - for(auto ¶m : param_list.second) + switch(param_list.first) { - if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "limits" - || param.at("singularity_correction") == "revised_spencer") + case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: + { + for(auto ¶m : param_list.second) + { + if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "limits" + || param.at("singularity_correction") == "revised_spencer") + { + coulomb_param_center2[param_list.first].push_back(param); + } + else if (param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier" ) + { + coulomb_param_ewald[param_list.first].push_back(param); + } + } + break; + } + case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc: { - coulomb_param_center2[param_list.first].push_back(param); + coulomb_param_center2[param_list.first] = param_list.second; // Erfc is always calculated with Center2 method. + break; } - else if (param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier" ) + default: { - coulomb_param_ewald[param_list.first].push_back(param); + throw std::invalid_argument( std::string(__FILE__) + " line " + std::to_string(__LINE__) ); } } } @@ -134,13 +150,19 @@ namespace RI_Util std::map>>>> coulomb_settings; - if(!coulomb_param_center2.empty()) + const bool cal_center = !coulomb_param_center2.empty(); + const bool cal_ewald = !coulomb_param_ewald.empty(); + if(cal_center) + { + coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(cal_center, coulomb_param_center2); + } + if(cal_ewald) { - coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2] = std::make_pair(true, coulomb_param_center2); + coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Ewald] = std::make_pair(cal_ewald, coulomb_param_ewald); } - if (!coulomb_param_ewald.empty()) + if(cal_center && cal_ewald) { - coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Ewald] = std::make_pair(false, coulomb_param_ewald); + coulomb_settings[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].first = false; // If both methods are available, only HF for C is needed. } return coulomb_settings; diff --git a/source/source_lcao/module_ri/RPA_LRI.h b/source/source_lcao/module_ri/RPA_LRI.h index ae5754069f..00792a13e1 100644 --- a/source/source_lcao/module_ri/RPA_LRI.h +++ b/source/source_lcao/module_ri/RPA_LRI.h @@ -11,7 +11,6 @@ // #include "module_xc/exx_info.h" // #include "source_basis/module_ao/ORB_atomic_lm.h" #include "source_base/matrix.h" -#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info // #include "source_lcao/module_ri/Exx_LRI.h" // #include #include @@ -30,7 +29,9 @@ template class RPA_LRI using Tcell = int; static constexpr std::size_t Ndim = 3; using TC = std::array; + using Tq = std::array; using TAC = std::pair; + using TAq = std::pair; using TatomR = std::array; // tmp public: @@ -38,23 +39,42 @@ template class RPA_LRI { } ~RPA_LRI(){}; + void postSCF(const UnitCell& ucell, + const MPI_Comm& mpi_comm_in, + const elecstate::DensityMatrix& dm, + const elecstate::ElecState* pelec, + const K_Vectors& kv, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& parav, + const psi::Psi& psi); void init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in, const std::vector& orb_cutoff); - void cal_rpa_cv(const UnitCell &ucell); void cal_postSCF_exx(const elecstate::DensityMatrix& dm, const MPI_Comm& mpi_comm_in, const UnitCell& ucell, const K_Vectors& kv, const LCAO_Orbitals& orb); - void out_for_RPA(const UnitCell& ucell, - const Parallel_Orbitals& parav, - const psi::Psi& psi, - const elecstate::ElecState* pelec); + void output_ewald_coulomb(const UnitCell& ucell, const K_Vectors& kv, const LCAO_Orbitals& orb); + void cal_large_Cs(const UnitCell& ucell, const LCAO_Orbitals& orb, const K_Vectors& kv); + void cal_abfs_overlap(const UnitCell& ucell, const LCAO_Orbitals& orb, const K_Vectors& kv); + void inverse_olp(const UnitCell& ucell, + std::map>>>& overlap_abfs_abfs, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs_s); + void out_abfs_overlap(const UnitCell& ucell, + std::map>>& overlap_abfs_abfs, + std::map>>& overlap_abfs_abf, + std::string filename, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs_s, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs); void out_eigen_vector(const Parallel_Orbitals& parav, const psi::Psi& psi); - void out_struc(const UnitCell &ucell); + void out_struc(const UnitCell& ucell); void out_bands(const elecstate::ElecState *pelec); - void out_Cs(const UnitCell &ucell); - void out_coulomb_k(const UnitCell &ucell); + void output_cut_coulomb_cs(const UnitCell& ucell, Exx_LRI* exx_lri_rpa); + void out_Cs(const UnitCell& ucell, std::map>>& Cs_in, std::string filename); + void out_coulomb_k(const UnitCell& ucell, + std::map>>& Vs, + std::string filename, + Exx_LRI* exx_lri); // void print_matrix(char *desc, const ModuleBase::matrix &mat); // void print_complex_matrix(char *desc, const ModuleBase::ComplexMatrix &mat); // void init(const MPI_Comm &mpi_comm_in); @@ -67,9 +87,14 @@ template class RPA_LRI const K_Vectors *p_kv=nullptr; MPI_Comm mpi_comm; std::vector orb_cutoff_; + double ccp_rmesh_times_ewald = 0.0; std::vector>> lcaos; std::vector>> abfs; + // shrinked abfs + std::shared_ptr MGT; + std::vector>> abfs_shrink; + // Exx_LRI exx_postSCF_double(info); // LRI_CV cv; @@ -78,6 +103,9 @@ template class RPA_LRI // RI::RPA rpa_lri; // Tdata post_process_Erpa( const Tdata &Erpa_in ) const; + + Exx_LRI* exx_cut_coulomb = nullptr; + Exx_LRI* exx_full_coulomb = nullptr; }; Exx_LRI exx_lri_rpa(GlobalC::exx_info.info_ri); #include "RPA_LRI.hpp" diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp index 2580a75424..49f8fe018a 100644 --- a/source/source_lcao/module_ri/RPA_LRI.hpp +++ b/source/source_lcao/module_ri/RPA_LRI.hpp @@ -7,13 +7,73 @@ #define RPA_LRI_HPP #include #include +#include #include +#include +#include #include #include "source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h" #include "RPA_LRI.h" +#include "source_basis/module_ao/element_basis_index-ORB.h" +#include "source_estate/elecstate_lcao.h" #include "source_io/module_parameter/parameter.h" -#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info + +#if defined(__GLIBC__) +#include +#endif + +namespace RpaLriDetail +{ +inline void trim_malloc_cache() +{ +#if defined(__GLIBC__) + malloc_trim(0); +#endif +} +} + +template +void RPA_LRI::postSCF(const UnitCell& ucell, + const MPI_Comm& mpi_comm_in, + const elecstate::DensityMatrix& dm, + const elecstate::ElecState* pelec, + const K_Vectors& kv, + const LCAO_Orbitals& orb, + const Parallel_Orbitals& parav, + const psi::Psi& psi) +{ + ModuleBase::TITLE("RPA_LRI", "postSCF"); + ModuleBase::timer::tick("RPA_LRI", "postSCF"); + + this->cal_postSCF_exx(dm, mpi_comm_in, ucell, kv, orb); + this->init(mpi_comm_in, kv, orb.cutoffs()); + this->out_bands(pelec); + this->out_eigen_vector(parav, psi); + this->out_struc(ucell); + + std::cout << "rpa_pca_threshold: " << this->info.pca_threshold << std::endl; + std::cout << "rpa_ccp_rmesh_times: " << this->info.ccp_rmesh_times << std::endl; + std::cout << "rpa_lcao_exx(Ha): " << std::fixed << std::setprecision(15) << exx_cut_coulomb->Eexx / 2.0 << std::endl; + + std::cout << "etxc(Ha): " << std::fixed << std::setprecision(15) << pelec->f_en.etxc / 2.0 << std::endl; + std::cout << "etot(Ha): " << std::fixed << std::setprecision(15) << pelec->f_en.etot / 2.0 << std::endl; + std::cout << "Etot_without_rpa(Ha): " << std::fixed << std::setprecision(15) + << (pelec->f_en.etot - pelec->f_en.etxc + exx_cut_coulomb->Eexx) / 2.0 << std::endl; + delete exx_cut_coulomb; + exx_cut_coulomb = nullptr; + RpaLriDetail::trim_malloc_cache(); + + if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0) + { + cal_large_Cs(ucell, orb, kv); + cal_abfs_overlap(ucell, orb, kv); + RpaLriDetail::trim_malloc_cache(); + } + this->output_ewald_coulomb(ucell, kv, orb); + + ModuleBase::timer::tick("RPA_LRI", "postSCF"); +} template void RPA_LRI::init(const MPI_Comm& mpi_comm_in, const K_Vectors& kv_in, const std::vector& orb_cutoff) @@ -22,55 +82,21 @@ void RPA_LRI::init(const MPI_Comm& mpi_comm_in, const K_Vectors& kv_in ModuleBase::timer::tick("RPA_LRI", "init"); this->mpi_comm = mpi_comm_in; this->orb_cutoff_ = orb_cutoff; - this->lcaos = exx_lri_rpa.lcaos; - this->abfs = exx_lri_rpa.abfs; + this->lcaos = exx_cut_coulomb->lcaos; this->p_kv = &kv_in; + this->MGT = exx_cut_coulomb->MGT; - // this->cv = std::move(exx_lri_rpa.cv); - // exx_lri_rpa.cv = exx_lri_rpa.cv; -} - -template -void RPA_LRI::cal_rpa_cv(const UnitCell& ucell) -{ - std::vector atoms(ucell.nat); - for (int iat = 0; iat < ucell.nat; ++iat) + if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0) { - atoms[iat] = iat; + this->abfs_shrink = exx_cut_coulomb->abfs; } - const std::array period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]}; - - const std::array period_Vs = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell,orb_cutoff_); - const std::pair, std::vector>>>> list_As_Vs - = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, atoms, period_Vs, 2, false); - - std::map>> Vs = exx_lri_rpa.exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.cal_Vs(ucell, - list_As_Vs.first, - list_As_Vs.second[0], - { - {"writable_Vws", true} - }); - this->Vs_period = RI::RI_Tools::cal_period(Vs, period); - - const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell,orb_cutoff_); - const std::pair, std::vector>>>> list_As_Cs - = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); - - std::pair>>, - std::map, 3>>>> - Cs_dCs = exx_lri_rpa.exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.cal_Cs_dCs(ucell, - list_As_Cs.first, - list_As_Cs.second[0], - { - {"cal_dC", false}, - {"writable_Cws", true }, - {"writable_dCws", true }, - {"writable_Vws", false}, - {"writable_dVws", false} - }); - std::map>>& Cs = std::get<0>(Cs_dCs); - this->Cs_period = RI::RI_Tools::cal_period(Cs, period); - this->Cs_period = exx_lri_rpa.exx_lri.post_2D.set_tensors_map2(this->Cs_period); + else + { + this->abfs = exx_cut_coulomb->abfs; + } + // this->cv = std::move(exx_lri_rpa.cv); + // exx_lri_rpa.cv = exx_lri_rpa.cv; + ModuleBase::timer::tick("RPA_LRI", "init"); } template @@ -80,6 +106,13 @@ void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix const K_Vectors& kv, const LCAO_Orbitals& orb) { + ModuleBase::TITLE("RPA_LRI", "cal_postSCF_exx"); + ModuleBase::timer::tick("RPA_LRI", "cal_postSCF_exx"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = &kv; + this->orb_cutoff_ = orb.cutoffs(); + Mix_DMk_2D mix_DMk_2D; bool exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1); if (exx_spacegroup_symmetry) @@ -93,10 +126,9 @@ void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix { const std::array period = RI_Util::get_Born_vonKarmen_period(kv); const auto& Rs = RI_Util::get_Born_von_Karmen_cells(period); - symrot.find_irreducible_sector(ucell.symm, ucell.atoms, ucell.st, - Rs, period, ucell.lat); + symrot.find_irreducible_sector(ucell.symm, ucell.atoms, ucell.st, Rs, period, ucell.lat); // set Lmax of the rotation matrices to max(l_ao, l_abf), to support rotation under ABF - symrot.set_abfs_Lmax(Exx_Abfs::Construct_Orbs::get_Lmax(exx_lri_rpa.abfs)); + symrot.set_abfs_Lmax(GlobalC::exx_info.info_ri.abfs_Lmax); symrot.cal_Ms(kv, ucell, *dm.get_paraV_pointer()); // output Ts (symrot_R.txt) and Ms (symrot_k.txt) ModuleSymmetry::print_symrot_info_R(symrot, ucell.symm, ucell.lmax, Rs); @@ -111,51 +143,795 @@ void RPA_LRI::cal_postSCF_exx(const elecstate::DensityMatrix : RI_2D_Comm::split_m2D_ktoR(ucell,kv, mix_DMk_2D.get_DMk_k_out(), *dm.get_paraV_pointer(), PARAM.inp.nspin, exx_spacegroup_symmetry); // set parameters for bare Coulomb potential - GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; + GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; // not used now, Hf/Ccp -> singularity_correction, see conv_coulomb_pot_k.cpp GlobalC::exx_info.info_global.hybrid_alpha = 1; + // reserve exx_ccp_rmesh_times to calculate full Coulomb + this->ccp_rmesh_times_ewald = GlobalC::exx_info.info_ri.ccp_rmesh_times; + // rpa=1 set + // GlobalC::exx_info.info_ri.ccp_rmesh_times=rpa_ccp_rmesh_times + // Using this->info.ccp_rmesh_times to calculate cut Coulomb this->Vs_period GlobalC::exx_info.info_ri.ccp_rmesh_times = PARAM.inp.rpa_ccp_rmesh_times; - GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Fock].resize(1); - GlobalC::exx_info.info_global.coulomb_param[Conv_Coulomb_Pot_K::Coulomb_Type::Fock] = {{ - {"alpha", "1"}, - {"singularity_correction", "spencer"} }}; + if (!exx_cut_coulomb) + exx_cut_coulomb = new Exx_LRI(GlobalC::exx_info.info_ri); + if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0) + { + this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times); + const std::vector>> abfs_same_atom + = Exx_Abfs::Construct_Orbs::abfs_same_atom(ucell, + orb, + this->lcaos, + this->info.kmesh_times, + this->info.shrink_abfs_pca_thr); + if (this->info.files_shrink_abfs.empty()) + { + this->abfs_shrink = abfs_same_atom; + } + else + { + this->abfs_shrink = Exx_Abfs::IO::construct_abfs(abfs_same_atom, + orb, + this->info.files_shrink_abfs, + this->info.kmesh_times); + } + Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, abfs_shrink, GlobalV::ofs_running); + exx_cut_coulomb->init_spencer(mpi_comm_in, ucell, kv, orb, abfs_shrink); + } + else + exx_cut_coulomb->init_spencer(mpi_comm_in, ucell, kv, orb); + // cal C and V for exx + this->output_cut_coulomb_cs(ucell, exx_cut_coulomb); + // cal CVCD + if (exx_spacegroup_symmetry && PARAM.inp.exx_symmetry_realspace) + { + exx_cut_coulomb->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer(), &symrot); + } + else + { + exx_cut_coulomb->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer()); + } + // cout<<"postSCF_Eexx: "< +void RPA_LRI::output_cut_coulomb_cs(const UnitCell& ucell, Exx_LRI* exx_lri_rpa) +{ + ModuleBase::TITLE("RPA_LRI", "output_cut_coulomb_cs"); + ModuleBase::timer::tick("RPA_LRI", "output_cut_coulomb_cs"); - if (exx_spacegroup_symmetry && PARAM.inp.exx_symmetry_realspace) { - exx_lri_rpa.cal_exx_elec(Ds, ucell,*dm.get_paraV_pointer(), &symrot); - } else { - exx_lri_rpa.cal_exx_elec(Ds, ucell,*dm.get_paraV_pointer()); + std::map>> Vs_cut_IJR; + std::map>> Cs; + std::map>> tmp; + std::cout << "Use rpa_ccp_rmesh_times=" << this->info.ccp_rmesh_times << " to calculate cut Coulomb" << std::endl; + // Shrink_ABFS_ORBITAL cannot exceed this angular momentum of MGT + exx_lri_rpa->cal_cut_coulomb_cs(Vs_cut_IJR, Cs, ucell, PARAM.inp.out_ri_cv); + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + atoms[iat] = iat; + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, this->orb_cutoff_); + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, atoms, period_Vs, 2, false); + const auto list_A0_pair_R = list_As_Vs_atoms.first; + const auto list_A1_pair_R = list_As_Vs_atoms.second[0]; + std::set atoms00; + std::set atoms01; + for (const auto& I: list_A0_pair_R) + { + atoms00.insert(I); + } + for (const auto& JR: list_A1_pair_R) + { + atoms01.insert(JR.first); } + std::map>> Vs_cut_IJ + = RI_2D_Comm::comm_map2_first(this->mpi_comm, Vs_cut_IJR, atoms00, atoms01); + Vs_cut_IJR.clear(); + const std::array period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]}; + this->Vs_period = RI::RI_Tools::cal_period(Vs_cut_IJ, period); + this->out_coulomb_k(ucell, this->Vs_period, "coulomb_cut_", exx_lri_rpa); + Vs_period.clear(); + Vs_period.swap(tmp); + + this->Cs_period = RI::RI_Tools::cal_period(Cs, period); + this->Cs_period = exx_lri_rpa->exx_lri.post_2D.set_tensors_map2(this->Cs_period); + + if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0) + this->out_Cs(ucell, this->Cs_period, "Cs_shrinked_data_"); + else + this->out_Cs(ucell, this->Cs_period, "Cs_data_"); + Cs_period.clear(); + Cs_period.swap(tmp); + + ModuleBase::timer::tick("RPA_LRI", "output_cut_coulomb_cs"); } template -void RPA_LRI::out_for_RPA(const UnitCell& ucell, - const Parallel_Orbitals& parav, - const psi::Psi& psi, - const elecstate::ElecState* pelec) +void RPA_LRI::output_ewald_coulomb(const UnitCell& ucell, const K_Vectors& kv, const LCAO_Orbitals& orb) { - ModuleBase::TITLE("DFT_RPA_interface", "out_for_RPA"); - this->out_bands(pelec); - this->out_eigen_vector(parav, psi); - this->out_struc(ucell); + ModuleBase::TITLE("RPA_LRI", "output_ewald_coulomb"); + ModuleBase::timer::tick("RPA_LRI", "output_ewald_coulomb"); - this->cal_rpa_cv(ucell); - std::cout << "rpa_pca_threshold: " << this->info.pca_threshold << std::endl; - std::cout << "rpa_ccp_rmesh_times: " << this->info.ccp_rmesh_times << std::endl; - std::cout << "rpa_lcao_exx(Ha): " << std::fixed << std::setprecision(15) << exx_lri_rpa.Eexx / 2.0 << std::endl; - this->out_Cs(ucell); - this->out_coulomb_k(ucell); + GlobalC::exx_info.info_ri.ccp_rmesh_times = this->ccp_rmesh_times_ewald; + if (!exx_full_coulomb) + exx_full_coulomb = new Exx_LRI(GlobalC::exx_info.info_ri); - std::cout << "etxc(Ha): " << std::fixed << std::setprecision(15) << pelec->f_en.etxc / 2.0 << std::endl; - std::cout << "etot(Ha): " << std::fixed << std::setprecision(15) << pelec->f_en.etot / 2.0 << std::endl; - std::cout << "Etot_without_rpa(Ha): " << std::fixed << std::setprecision(15) - << (pelec->f_en.etot - pelec->f_en.etxc + exx_lri_rpa.Eexx) / 2.0 << std::endl; + if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0) + exx_full_coulomb->init(mpi_comm, ucell, kv, orb, this->abfs_shrink); + else + exx_full_coulomb->init(mpi_comm, ucell, kv, orb, this->abfs); + std::map>> Vs_full_IJR; + std::map>> Cs; + std::map>> tmp; + exx_full_coulomb->cal_ewald_coulomb(Vs_full_IJR, Cs, ucell, PARAM.inp.out_ri_cv); + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + atoms[iat] = iat; + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->ccp_rmesh_times_ewald, ucell, this->orb_cutoff_); + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(mpi_comm, atoms, period_Vs, 2, false); + const auto list_A0_pair_R = list_As_Vs_atoms.first; + const auto list_A1_pair_R = list_As_Vs_atoms.second[0]; + std::set atoms00; + std::set atoms01; + for (const auto& I: list_A0_pair_R) + { + atoms00.insert(I); + } + for (const auto& JR: list_A1_pair_R) + { + atoms01.insert(JR.first); + } + std::map>> Vs_full_IJ + = RI_2D_Comm::comm_map2_first(mpi_comm, Vs_full_IJR, atoms00, atoms01); + Vs_full_IJR.clear(); - return; + const std::array period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]}; + this->Vs_period = RI::RI_Tools::cal_period(Vs_full_IJ, period); + this->out_coulomb_k(ucell, this->Vs_period, "coulomb_mat_", exx_full_coulomb); + Vs_period.clear(); + Vs_period.swap(tmp); + Cs.clear(); + Cs.swap(tmp); + + delete exx_full_coulomb; + exx_full_coulomb = nullptr; + RpaLriDetail::trim_malloc_cache(); + + ModuleBase::timer::tick("RPA_LRI", "output_ewald_coulomb"); +} + +template +void RPA_LRI::cal_large_Cs(const UnitCell& ucell, const LCAO_Orbitals& orb, const K_Vectors& kv) +{ + ModuleBase::TITLE("RPA_LRI", "cal_large_Cs"); + ModuleBase::timer::tick("RPA_LRI", "cal_large_Cs"); + if (!exx_cut_coulomb) + exx_cut_coulomb = new Exx_LRI(GlobalC::exx_info.info_ri); + exx_cut_coulomb->init_spencer(this->mpi_comm, ucell, kv, orb); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "exx_cut_coulomb->init"); + this->abfs = exx_cut_coulomb->abfs; + this->MGT = exx_cut_coulomb->MGT; + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + { + atoms[iat] = iat; + } + std::map atoms_pos; + for (int iat = 0; iat < ucell.nat; ++iat) + atoms_pos[iat] = RI_Util::Vector3_to_array3(ucell.atoms[ucell.iat2it[iat]].tau[ucell.iat2ia[iat]]); + const std::array latvec = {RI_Util::Vector3_to_array3(ucell.a1), + RI_Util::Vector3_to_array3(ucell.a2), + RI_Util::Vector3_to_array3(ucell.a3)}; + const std::array period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]}; + this->exx_cut_coulomb->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period); + auto center2_obj_it = this->exx_cut_coulomb->exx_objs.find(Conv_Coulomb_Pot_K::Coulomb_Method::Center2); + if (center2_obj_it == this->exx_cut_coulomb->exx_objs.end()) + { + throw std::invalid_argument("RPA_LRI::cal_large_Cs expected a Center2 cut-Coulomb object after init_spencer."); + } + center2_obj_it->second.cv.set_orbitals(ucell, + orb, + this->lcaos, + exx_cut_coulomb->abfs, + center2_obj_it->second.abfs_ccp, + this->info.kmesh_times, + this->MGT, // get MGT from exx_cut_coulomb and used in `cal_abfs_overlap` + true); + + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->info.ccp_rmesh_times, ucell, orb_cutoff_); + std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "cal_large_Vs start"); + std::map>> Vs_cut_IJR + = center2_obj_it->second.cv.cal_Vs(ucell, list_As_Vs.first, list_As_Vs.second[0], {{"writable_Vws", true}}); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "cal_large_Vs end"); + + const std::array period_Cs = LRI_CV_Tools::cal_latvec_range(2, ucell, orb_cutoff_); + const std::pair, std::vector>>>> list_As_Cs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Cs, 2, false); + std::pair>>, + std::map, 3>>>> + Cs_dCs = center2_obj_it->second.cv.cal_Cs_dCs(ucell, + list_As_Cs.first, + list_As_Cs.second[0], + {{"cal_dC", false}, + {"writable_Cws", true}, + {"writable_dCws", true}, + {"writable_Vws", false}, + {"writable_dVws", false}}); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "cal_large_Cs"); + + std::map>> tmp; + if (PARAM.inp.out_unshrinked_v) + { + this->Vs_period = RI::RI_Tools::cal_period(Vs_cut_IJR, period); + Vs_cut_IJR.clear(); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "Vs_period"); + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, atoms, period_Vs, 2, false); + const auto list_A0_pair_R = list_As_Vs_atoms.first; + const auto list_A1_pair_R = list_As_Vs_atoms.second[0]; + std::set atoms00; + std::set atoms01; + for (const auto& I: list_A0_pair_R) + { + atoms00.insert(I); + } + for (const auto& JR: list_A1_pair_R) + { + atoms01.insert(JR.first); + } + + this->Vs_period = RI_2D_Comm::comm_map2_first(this->mpi_comm, this->Vs_period, atoms00, atoms01); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "Vs_period_comm"); + + this->out_coulomb_k(ucell, this->Vs_period, "coulomb_unshrinked_cut_", exx_cut_coulomb); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "out_large_Vs"); + this->Vs_period.clear(); + this->Vs_period.swap(tmp); + } + + std::map>>& Cs = std::get<0>(Cs_dCs); + this->Cs_period = RI::RI_Tools::cal_period(Cs, period); + this->Cs_period = exx_cut_coulomb->exx_lri.post_2D.set_tensors_map2(this->Cs_period); + this->out_Cs(ucell, this->Cs_period, "Cs_data_"); + ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "out_large_Cs"); + this->Cs_period.clear(); + this->Cs_period.swap(tmp); + delete exx_cut_coulomb; + exx_cut_coulomb = nullptr; + RpaLriDetail::trim_malloc_cache(); + + ModuleBase::timer::tick("RPA_LRI", "cal_large_Cs"); +} + +template +void RPA_LRI::cal_abfs_overlap(const UnitCell& ucell, const LCAO_Orbitals& orb, const K_Vectors& kv) +{ + ModuleBase::TITLE("DFT_RPA_interface", "cal_abfs_overlap"); + const auto& abfs_s = this->abfs_shrink; + + // + Matrix_Orbs11 m_abfs_abfs; + // + Matrix_Orbs11 m_abfs_abf; + + m_abfs_abf.MGT = this->MGT; + m_abfs_abf.init(abfs_s, this->abfs, ucell, orb, this->info.kmesh_times); + m_abfs_abf.init_radial_table(); + + m_abfs_abfs.MGT = this->MGT; + m_abfs_abfs.init(abfs_s, abfs_s, ucell, orb, this->info.kmesh_times); + m_abfs_abfs.init_radial_table(); + // get Rlist + const std::array period = RI_Util::get_Born_vonKarmen_period(kv); + const auto R_period = RI_Util::get_Born_von_Karmen_cells(period); + std::map>> overlap_abfs_abfs; + std::map>> overlap_abfs_abf; + + // index of smaller abfs + const ModuleBase::Element_Basis_Index::Range range_abfs_s = ModuleBase::Element_Basis_Index::construct_range(abfs_s); + const ModuleBase::Element_Basis_Index::IndexLNM index_abfs_s + = ModuleBase::Element_Basis_Index::construct_index(range_abfs_s); + // index of larger abfs + const ModuleBase::Element_Basis_Index::Range range_abfs = ModuleBase::Element_Basis_Index::construct_range(this->abfs); + const ModuleBase::Element_Basis_Index::IndexLNM index_abfs + = ModuleBase::Element_Basis_Index::construct_index(range_abfs); + + auto orb_cutoff_ = orb.cutoffs(); + const std::array period_Vs = LRI_CV_Tools::cal_latvec_range(2, ucell, orb_cutoff_); + std::vector atoms(ucell.nat); + for (int iat = 0; iat < ucell.nat; ++iat) + atoms[iat] = iat; + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, atoms, period_Vs, 2, false); + +// Huanjing Gong debug +// std::stringstream ss; +// ss << "IJR_" << GlobalV::MY_RANK << ".txt"; +// std::ofstream ofs; +// ofs.open(ss.str().c_str(), std::ios::out); +// for (size_t iA = 0; iA < list_As_Vs.first.size(); ++iA) +// { +// const auto& A = list_As_Vs.first[iA]; +// for (const auto& BR: list_As_Vs.second[0]) +// { +// const auto& B = BR.first; +// const auto& R = BR.second; +// ofs << "ABR: " << A << B << "," << R.at(0) << R.at(1) << R.at(2) << std::endl; +// } +// } +// ofs.close(); +#pragma omp parallel + { + using LocalMapType = std::map>, RI::Tensor>; + std::map overlap_abfs_abfs_local; + std::map overlap_abfs_abf_local; + +#pragma omp for schedule(dynamic) nowait + for (size_t iA = 0; iA < list_As_Vs.first.size(); ++iA) + { + const auto& A = list_As_Vs.first[iA]; + for (const auto& BR: list_As_Vs.second[0]) + { + const auto& B = BR.first; + const auto& R = BR.second; + + const size_t TA = ucell.iat2it[A]; + const size_t IA = ucell.iat2ia[A]; + const auto& tauA = ucell.atoms[TA].tau[IA]; + const size_t TB = ucell.iat2it[B]; + const size_t IB = ucell.iat2ia[B]; + const auto& tauB = ucell.atoms[TB].tau[IB]; + + const ModuleBase::Vector3 tauB_shift + = tauB + (RI_Util::array3_to_Vector3(R) * ucell.latvec); + const ModuleBase::Vector3 tau_delta = tauB_shift - tauA; + static const ModuleBase::Vector3 tau0(0.0, 0.0, 0.0); + + auto& local_abfs_abfs = overlap_abfs_abfs_local[A]; + local_abfs_abfs[{B, R}] + = m_abfs_abfs.template cal_overlap_matrix(TA, + TB, + tau0, + tau_delta, + index_abfs_s, + index_abfs_s, + Matrix_Orbs11::Matrix_Order::AB); + + auto& local_abfs_abf = overlap_abfs_abf_local[A]; + local_abfs_abf[{B, R}] + = m_abfs_abf.template cal_overlap_matrix(TA, + TB, + tau0, + tau_delta, + index_abfs_s, + index_abfs, + Matrix_Orbs11::Matrix_Order::AB); + } + } + +#pragma omp critical(RPA_LRI_merge) + { + for (auto& aPair: overlap_abfs_abfs_local) + { + auto& aKey = aPair.first; + auto& aSubMap = aPair.second; + for (auto& subPair: aSubMap) + { + auto& key = subPair.first; + auto& value = subPair.second; + overlap_abfs_abfs[aKey][key] = std::move(value); + } + } + for (auto& aPair: overlap_abfs_abf_local) + { + auto& aKey = aPair.first; + auto& aSubMap = aPair.second; + for (auto& subPair: aSubMap) + { + auto& key = subPair.first; + auto& value = subPair.second; + overlap_abfs_abf[aKey][key] = std::move(value); + } + } + } + } + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + const std::array period_Vs_IJ = LRI_CV_Tools::cal_latvec_range(2, ucell, orb_cutoff_); + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, atoms, period_Vs, 2, false); + const auto list_A0_pair_R = list_As_Vs_atoms.first; + const auto list_A1_pair_R = list_As_Vs_atoms.second[0]; + std::set atoms00; + std::set atoms01; + for (const auto& I: list_A0_pair_R) + { + atoms00.insert(I); + } + for (const auto& JR: list_A1_pair_R) + { + atoms01.insert(JR.first); + } + std::map>> overlap_abfs_abfs_IJ + = RI_2D_Comm::comm_map2_first(mpi_comm, overlap_abfs_abfs, atoms00, atoms01); + overlap_abfs_abfs.clear(); + std::map>> overlap_abfs_abf_IJ + = RI_2D_Comm::comm_map2_first(mpi_comm, overlap_abfs_abf, atoms00, atoms01); + overlap_abfs_abf.clear(); + + out_abfs_overlap(ucell, overlap_abfs_abfs_IJ, overlap_abfs_abf_IJ, "shrink_sinvS_", index_abfs_s, index_abfs); } +template +void RPA_LRI::out_abfs_overlap(const UnitCell& ucell, + std::map>>& overlap_abfs_abfs, + std::map>>& overlap_abfs_abf, + std::string filename, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs_s, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs) +{ + ModuleBase::TITLE("RPA_LRI", "out_abfs_overlap"); + ModuleBase::timer::tick("RPA_LRI", "out_abfs_overlap"); + const double threshold = 1e-15; + const auto format = std::scientific; + int prec = 15; + + int all_mu_s = 0; + int all_mu = 0; + std::vector mu_s_shift(ucell.nat); + std::vector mu_shift(ucell.nat); + for (int I = 0; I != ucell.nat; I++) + { + mu_s_shift[I] = all_mu_s; + mu_shift[I] = all_mu; + all_mu_s += index_abfs_s[ucell.iat2it[I]].count_size; + all_mu += index_abfs[ucell.iat2it[I]].count_size; + } + const int nks_tot = PARAM.inp.nspin == 2 ? (int)p_kv->get_nks() / 2 : p_kv->get_nks(); + std::stringstream ss; + ss << filename << GlobalV::MY_RANK << ".txt"; + + std::ofstream ofs; + ofs.open(ss.str().c_str(), std::ios::out); + + ofs << nks_tot << std::endl; + + // Fourier of ss(R->k), s(R->k) + std::map>>> olp_q_ss; + std::map>>> olp_q_s; + for (int ik = 0; ik != nks_tot; ik++) + { + for (auto& Ip: overlap_abfs_abfs) + { + auto I = Ip.first; + for (auto& JPp: Ip.second) + { + auto J = JPp.first.first; + auto R = JPp.first.second; + auto q = RI_Util::Vector3_to_array3(p_kv->kvec_c[ik]); + RI::Tensor> tmp_olp_ss + = RI::Global_Func::convert>(JPp.second); + RI::Tensor> tmp_olp_s + = RI::Global_Func::convert>(overlap_abfs_abf[I][{J, R}]); + if (olp_q_ss[I][{J, q}].empty()) + { + olp_q_ss[I][{J, q}] = RI::Tensor>({tmp_olp_ss.shape[0], tmp_olp_ss.shape[1]}); + olp_q_s[I][{J, q}] = RI::Tensor>({tmp_olp_s.shape[0], tmp_olp_s.shape[1]}); + } + const double arg = 1 * (p_kv->kvec_c[ik] * (RI_Util::array3_to_Vector3(R) * ucell.latvec)) + * ModuleBase::TWO_PI; // latvec + const std::complex kphase = std::complex(cos(arg), sin(arg)); + + olp_q_ss[I][{J, q}] = olp_q_ss[I][{J, q}] + tmp_olp_ss * kphase; + olp_q_s[I][{J, q}] = olp_q_s[I][{J, q}] + tmp_olp_s * kphase; + } + } + } + // for multi-mpi + for (int I = 0; I != ucell.nat; I++) + { + for (int J = 0; J != ucell.nat; J++) + { + for (int ik = 0; ik != nks_tot; ik++) + { + auto q = RI_Util::Vector3_to_array3(p_kv->kvec_c[ik]); + if (olp_q_ss[I][{J, q}].empty()) + { + auto mu = index_abfs_s[ucell.iat2it[I]].count_size; + auto nu = index_abfs_s[ucell.iat2it[J]].count_size; + olp_q_ss[I][{J, q}] = RI::Tensor>({mu, nu}); + } + if (olp_q_s[I][{J, q}].empty()) + { + auto mu = index_abfs_s[ucell.iat2it[I]].count_size; + auto nu = index_abfs[ucell.iat2it[J]].count_size; + olp_q_s[I][{J, q}] = RI::Tensor>({mu, nu}); + } + for (int ir = 0; ir < olp_q_ss[I][{J, q}].shape[0]; ir++) + { + for (int ic = 0; ic < olp_q_ss[I][{J, q}].shape[1]; ic++) + { + Parallel_Reduce::reduce_all>(olp_q_ss[I][{J, q}](ir, ic)); + } + for (int ic = 0; ic < olp_q_s[I][{J, q}].shape[1]; ic++) + { + Parallel_Reduce::reduce_all>(olp_q_s[I][{J, q}](ir, ic)); + } + } + } + } + } + + // out_ri_tensor("olp_ss.dat", olp_q_ss, 0.); + // Inverse of overlap(q) + inverse_olp(ucell, olp_q_ss, index_abfs_s); + // out_ri_tensor("olp_ss_inv.dat", olp_q_ss, 0.); + // out_ri_tensor("olp_s.dat", olp_q_s, 0.); + for (auto& Ip: overlap_abfs_abf) + { + auto I = Ip.first; + size_t mu_num_s = index_abfs_s[ucell.iat2it[I]].count_size; + size_t mu_num = index_abfs[ucell.iat2it[I]].count_size; + + for (int ik = 0; ik != nks_tot; ik++) + { + std::map>> sinvS; + for (auto& JPp: Ip.second) + { + auto J = JPp.first.first; + auto R = JPp.first.second; + if (sinvS[J].empty()) + { + sinvS[J] = RI::Tensor>( + {overlap_abfs_abfs[I][{J, R}].shape[0], overlap_abfs_abf[I][{J, R}].shape[1]}); + } + } + for (const auto& pair: sinvS) + { + auto J = pair.first; + auto q = RI_Util::Vector3_to_array3(p_kv->kvec_c[ik]); + for (int K = 0; K != ucell.nat; K++) + { + sinvS[J] += olp_q_ss.at(I).at({K, q}) * olp_q_s.at(K).at({J, q}); + } + } + for (auto& iJU: sinvS) + { + auto iJ = iJU.first; + auto& vq_J = iJU.second; + size_t nu_num = index_abfs[ucell.iat2it[iJ]].count_size; + ofs << all_mu_s << " " << all_mu << " " << mu_s_shift[I] + 1 << " " << mu_s_shift[I] + mu_num_s + << " " << mu_shift[iJ] + 1 << " " << mu_shift[iJ] + nu_num << std::endl; + ofs << ik + 1 << " " << p_kv->wk[ik] / 2.0 * PARAM.inp.nspin << std::endl; + for (int i = 0; i != vq_J.data->size(); i++) + { + // ofs << std::setw(25) << std::fixed << std::setprecision(15) << (*vq_J.data)[i].real() + // << std::setw(25) << std::fixed << std::setprecision(15) << (*vq_J.data)[i].imag() << + // std::endl; + // if (fabs((*vq_J.data)[i].real()) > threshold || fabs((*vq_J.data)[i].imag()) > threshold) + ofs << std::showpoint << format << std::setprecision(prec) << (*vq_J.data)[i].real() << " " + << std::showpoint << format << std::setprecision(prec) << (*vq_J.data)[i].imag() << "\n"; + // else + // ofs << std::showpoint << format << std::setprecision(prec) << 0.0 << " " << std::showpoint + // << format << std::setprecision(prec) << 0.0 << "\n"; + } + } + } + } + ofs.close(); + ModuleBase::timer::tick("RPA_LRI", "out_abfs_overlap"); +} + +template +void RPA_LRI::inverse_olp(const UnitCell& ucell, + std::map>>>& overlap_abfs_abfs, + const ModuleBase::Element_Basis_Index::IndexLNM& index_abfs_s) +{ + ModuleBase::TITLE("RPA_LRI", "inverse_olp"); + ModuleBase::timer::tick("RPA_LRI", "inverse_olp"); + const int nks_tot = PARAM.inp.nspin == 2 ? (int)p_kv->get_nks() / 2 : p_kv->get_nks(); + size_t all_mu_s = 0; + std::vector mu_s_shift(ucell.nat); + for (int I = 0; I != ucell.nat; I++) + { + mu_s_shift[I] = all_mu_s; + all_mu_s += index_abfs_s[ucell.iat2it[I]].count_size; + } + RI::Tensor> olp_all = RI::Tensor>({all_mu_s, all_mu_s}); + for (int ik = 0; ik < nks_tot; ik++) + { + for (auto& Ip: overlap_abfs_abfs) + { + auto I = Ip.first; + size_t mu_s_I = index_abfs_s[ucell.iat2it[I]].count_size; + for (auto& JPp: Ip.second) + { + auto J = JPp.first.first; + auto q = JPp.first.second; + if (q != RI_Util::Vector3_to_array3(p_kv->kvec_c[ik])) + continue; + // std::cout << "IJ: " << I << "," << J << std::endl; + auto mu_s_J = index_abfs_s[ucell.iat2it[J]].count_size; + for (int ir = 0; ir < mu_s_I; ir++) + { + for (int ic = 0; ic < mu_s_J; ic++) + { + olp_all(mu_s_shift[I] + ir, mu_s_shift[J] + ic) = JPp.second(ir, ic); + } + } + } + } + // for multi-mpi + // for (int ir = 0; ir < all_mu_s; ir++) + // { + // for (int ic = 0; ic < all_mu_s; ic++) + // { + // Parallel_Reduce::reduce_all>(olp_all(ir, ic)); + // } + // } + + // check Hermitian + for (int ir = 0; ir < all_mu_s; ir++) + { + for (int ic = ir; ic < all_mu_s; ic++) + { + auto delta = std::abs(olp_all(ir, ic) - std::conj(olp_all(ic, ir))); + if (delta > 1e-10) + { + std::cout << "Warning: olp_all is not Hermitian!" << std::endl; + std::cout << "ik,ir,ic: " << ik << "," << ir << "," << ic << std::endl; + std::cout << "delta(ir, ic): " << delta << std::endl; + } + } + } + // out_pure_ri_tensor("olp_all.dat", olp_all, 0.); + auto olp_inv = LRI_CV_Tools::cal_I(olp_all, + Inverse_Matrix>::Method::syev, + GlobalC::exx_info.info_ri.shrink_LU_inv_thr); + for (int ir = 0; ir < all_mu_s; ir++) + { + for (int ic = ir; ic < all_mu_s; ic++) + { + olp_inv(ic, ir) = std::conj(olp_inv(ir, ic)); + } + } + // out_pure_ri_tensor("olp_inv.dat", olp_inv, 0.); + for (auto& Ip: overlap_abfs_abfs) + { + auto I = Ip.first; + size_t mu_s_I = index_abfs_s[ucell.iat2it[I]].count_size; + for (auto& JPp: Ip.second) + { + auto q = JPp.first.second; + if (q != RI_Util::Vector3_to_array3(p_kv->kvec_c[ik])) + continue; + auto J = JPp.first.first; + auto mu_s_J = index_abfs_s[ucell.iat2it[J]].count_size; + + for (int ir = 0; ir < mu_s_I; ir++) + { + for (int ic = 0; ic < mu_s_J; ic++) + JPp.second(ir, ic) = olp_inv(mu_s_shift[I] + ir, mu_s_shift[J] + ic); + } + } + } + } + ModuleBase::timer::tick("RPA_LRI", "inverse_olp"); +} + +// debug function +// template +// void RPA_LRI::out_pure_ri_tensor(const std::string fn, +// RI::Tensor>& olp, +// const double threshold) +// { +// std::ofstream fs; +// auto format = std::scientific; +// int prec = 15; +// fs.open(fn); +// int nr = olp.shape[0]; +// int nc = olp.shape[1]; +// size_t nnz = nr * nc; +// fs << "%%MatrixMarket matrix coordinate complex general" << std::endl; +// fs << "%" << std::endl; + +// fs << nr << " " << nc << " " << nnz << std::endl; + +// for (int j = 0; j < nc; j++) +// { +// for (int i = 0; i < nr; i++) +// { +// auto v = olp(i, j); +// if (fabs(v.real()) > threshold || fabs(v.imag()) > threshold) +// fs << i + 1 << " " << j + 1 << " " << std::showpoint << format << std::setprecision(prec) << v.real() +// << " " << std::showpoint << format << std::setprecision(prec) << v.imag() << "\n"; +// } +// } + +// fs.close(); +// } + +// template +// void RPA_LRI::out_pure_ri_tensor(const std::string fn, RI::Tensor& olp, const double threshold) +// { +// std::ofstream fs; +// auto format = std::scientific; +// int prec = 15; +// fs.open(fn); +// int nr = olp.shape[0]; +// int nc = olp.shape[1]; +// size_t nnz = nr * nc; +// fs << "%%MatrixMarket matrix coordinate complex general" << std::endl; +// fs << "%" << std::endl; + +// fs << nr << " " << nc << " " << nnz << std::endl; + +// for (int j = 0; j < nc; j++) +// { +// for (int i = 0; i < nr; i++) +// { +// auto v = olp(i, j); +// if (fabs(v) > threshold) +// fs << i + 1 << " " << j + 1 << " " << std::showpoint << format << std::setprecision(prec) << v << "\n"; +// } +// } + +// fs.close(); +// } + +// template +// void RPA_LRI::out_ri_tensor(const std::string fn, +// std::map>>>& olp, +// const double threshold) +// { +// std::ofstream fs; +// auto format = std::scientific; +// int prec = 15; +// fs.open(fn); +// for (auto& IJq: olp) +// { +// int I = IJq.first; +// for (auto& Jq: IJq.second) +// { +// int J = Jq.first.first; +// auto q = Jq.first.second; +// auto mat = Jq.second; +// int nr = mat.shape[0]; +// int nc = mat.shape[1]; +// size_t nnz = nr * nc; +// fs << "%%MatrixMarket matrix coordinate complex general" << std::endl; +// fs << I << " " << J << " " << q.at(0) << " " << q.at(1) << " " << q.at(2) << std::endl; +// fs << "%" << std::endl; + +// fs << nr << " " << nc << " " << nnz << std::endl; + +// for (int j = 0; j < nc; j++) +// { +// for (int i = 0; i < nr; i++) +// { +// auto v = mat(i, j); +// if (fabs(v.real()) > threshold || fabs(v.imag()) > threshold) +// fs << i + 1 << " " << j + 1 << " " << std::showpoint << format << std::setprecision(prec) +// << v.real() << " " << std::showpoint << format << std::setprecision(prec) << v.imag() +// << "\n"; +// } +// } +// } +// } + +// fs.close(); +// } + template void RPA_LRI::out_eigen_vector(const Parallel_Orbitals& parav, const psi::Psi& psi) { @@ -203,7 +979,7 @@ void RPA_LRI::out_eigen_vector(const Parallel_Orbitals& parav, const p is_wfc_ib_iw[is](ib_global, iw) = wfc_iks[iw]; } } // ib - } // is + } // is ofs << ik + 1 << std::endl; for (int iw = 0; iw < PARAM.globalv.nlocal; iw++) { @@ -211,8 +987,8 @@ void RPA_LRI::out_eigen_vector(const Parallel_Orbitals& parav, const p { for (int is = 0; is < npsin_tmp; is++) { - ofs << std::setw(21) << std::fixed << std::setprecision(15) << is_wfc_ib_iw[is](ib, iw).real() - << std::setw(21) << std::fixed << std::setprecision(15) << is_wfc_ib_iw[is](ib, iw).imag() + ofs << std::setw(30) << std::fixed << std::setprecision(15) << is_wfc_ib_iw[is](ib, iw).real() + << std::setw(30) << std::fixed << std::setprecision(15) << is_wfc_ib_iw[is](ib, iw).imag() << std::endl; } } @@ -223,7 +999,7 @@ void RPA_LRI::out_eigen_vector(const Parallel_Orbitals& parav, const p } template -void RPA_LRI::out_struc(const UnitCell &ucell) +void RPA_LRI::out_struc(const UnitCell& ucell) { if (GlobalV::MY_RANK != 0) { @@ -231,16 +1007,14 @@ void RPA_LRI::out_struc(const UnitCell &ucell) } ModuleBase::TITLE("DFT_RPA_interface", "out_struc"); double TWOPI_Bohr2A = ModuleBase::TWO_PI * ModuleBase::BOHR_TO_A; - const int nks_tot = PARAM.inp.nspin == 2 ? (int)p_kv->get_nkstot() / 2 : p_kv->get_nkstot(); - const int nks_tot_full = p_kv->get_nkstot_full(); - const int natom = ucell.nat; + const int nks_tot = PARAM.inp.nspin == 2 ? (int)p_kv->get_nks() / 2 : p_kv->get_nks(); ModuleBase::Matrix3 lat = ucell.latvec / ModuleBase::BOHR_TO_A; ModuleBase::Matrix3 G_RPA = ucell.G * TWOPI_Bohr2A; std::stringstream ss; ss << "stru_out"; std::ofstream ofs; ofs.open(ss.str().c_str(), std::ios::out); - ofs << std::fixed << std::setprecision(9) << lat.e11 << std::setw(15) << lat.e12 << std::setw(15) << lat.e13 << std::endl; + ofs << lat.e11 << std::setw(15) << lat.e12 << std::setw(15) << lat.e13 << std::endl; ofs << lat.e21 << std::setw(15) << lat.e22 << std::setw(15) << lat.e23 << std::endl; ofs << lat.e31 << std::setw(15) << lat.e32 << std::setw(15) << lat.e33 << std::endl; @@ -248,25 +1022,43 @@ void RPA_LRI::out_struc(const UnitCell &ucell) ofs << G_RPA.e21 << std::setw(15) << G_RPA.e22 << std::setw(15) << G_RPA.e23 << std::endl; ofs << G_RPA.e31 << std::setw(15) << G_RPA.e32 << std::setw(15) << G_RPA.e33 << std::endl; - ofs << natom << std::endl; - for(int iat=0; iat < natom; ++iat) { - int it = ucell.iat2it[iat]; - ModuleBase::Vector3 atom_pos = ucell.atoms[ it ].tau[ ucell.iat2ia[iat] ]/ ModuleBase::BOHR_TO_A; - ofs << atom_pos.x << std::setw(15) << atom_pos.y << std::setw(15) << atom_pos.z << std::setw(15) << (it + 1) << std::endl; + ofs << ucell.nat << std::endl; + std::string& Coordinate = ucell.Coordinate; + bool direct = (Coordinate == "Direct"); + // Only consider Direct or Cartesian + for (int it = 0; it < ucell.ntype; it++) + { + Atom* atom = &ucell.atoms[it]; + for (int ia = 0; ia < ucell.atoms[it].na; ia++) + { + const double& x = direct ? ucell.atoms[it].tau[ia].x * ucell.lat0 + : ucell.atoms[it].tau[ia].x; + const double& y = direct ? ucell.atoms[it].tau[ia].y * ucell.lat0 + : ucell.atoms[it].tau[ia].y; + const double& z = direct ? ucell.atoms[it].tau[ia].z * ucell.lat0 + : ucell.atoms[it].tau[ia].z; + ofs << std::setw(15) << std::fixed << std::setprecision(9) << x << std::setw(15) << std::fixed + << std::setprecision(9) << y << std::setw(15) << std::fixed << std::setprecision(9) << z + << std::setw(15) << 1 << std::endl; + } } ofs << p_kv->nmp[0] << std::setw(6) << p_kv->nmp[1] << std::setw(6) << p_kv->nmp[2] << std::setw(6) << std::endl; for (int ik = 0; ik != nks_tot; ik++) { - ofs << std::setw(15) << p_kv->kvec_c[ik].x * TWOPI_Bohr2A << std::setw(15) - << p_kv->kvec_c[ik].y * TWOPI_Bohr2A << std::setw(15) << p_kv->kvec_c[ik].z * TWOPI_Bohr2A << std::endl; + ofs << std::setw(15) << std::fixed << std::setprecision(9) << p_kv->kvec_c[ik].x * TWOPI_Bohr2A << std::setw(15) + << std::fixed << std::setprecision(9) << p_kv->kvec_c[ik].y * TWOPI_Bohr2A << std::setw(15) << std::fixed + << std::setprecision(9) << p_kv->kvec_c[ik].z * TWOPI_Bohr2A << std::endl; } - - for (int ik = 0; ik != nks_tot_full; ++ik){ - ofs << (p_kv->ibz_index[ik] + 1) << std::endl; + // added for BZ to IBZ (actually LibRPA interface only support BZ by 2025/03/30) + if (PARAM.inp.symmetry == "-1") + { + for (int ik = 0; ik != nks_tot; ++ik) + { + ofs << (ik + 1) << std::endl; + } } - ofs.close(); return; } @@ -286,7 +1078,7 @@ void RPA_LRI::out_bands(const elecstate::ElecState* pelec) std::ofstream ofs; ofs.open(ss.str().c_str(), std::ios::out); ofs << nks_tot << std::endl; - ofs << PARAM.inp.nspin << std::endl; + ofs << nspin_tmp << std::endl; ofs << PARAM.inp.nbands << std::endl; ofs << PARAM.globalv.nlocal << std::endl; ofs << (pelec->eferm.ef / 2.0) << std::endl; @@ -299,8 +1091,8 @@ void RPA_LRI::out_bands(const elecstate::ElecState* pelec) for (int ib = 0; ib != PARAM.inp.nbands; ib++) { ofs << std::setw(5) << ib + 1 << " " << std::setw(8) << pelec->wg(ik + is * nks_tot, ib) * nks_tot - << std::setw(18) << std::fixed << std::setprecision(8) << pelec->ekb(ik + is * nks_tot, ib) / 2.0 - << std::setw(18) << std::fixed << std::setprecision(8) + << std::setw(25) << std::fixed << std::setprecision(15) << pelec->ekb(ik + is * nks_tot, ib) / 2.0 + << std::setw(25) << std::fixed << std::setprecision(15) << pelec->ekb(ik + is * nks_tot, ib) * ModuleBase::Ry_to_eV << std::endl; } } @@ -310,14 +1102,17 @@ void RPA_LRI::out_bands(const elecstate::ElecState* pelec) } template -void RPA_LRI::out_Cs(const UnitCell& ucell) +void RPA_LRI::out_Cs(const UnitCell& ucell, std::map>>& Cs_in, std::string filename) { + ModuleBase::TITLE("DFT_RPA_interface", "out_Cs"); + ModuleBase::timer::tick("RPA_LRI", "out_Cs"); + std::stringstream ss; - ss << "Cs_data_" << GlobalV::MY_RANK << ".txt"; + ss << filename << GlobalV::MY_RANK << ".txt"; std::ofstream ofs; ofs.open(ss.str().c_str(), std::ios::out); ofs << ucell.nat << " " << 0 << std::endl; - for (auto& Ip: this->Cs_period) + for (auto& Ip: Cs_in) { size_t I = Ip.first; size_t i_num = ucell.atoms[ucell.iat2it[I]].nw; @@ -337,38 +1132,52 @@ void RPA_LRI::out_Cs(const UnitCell& ucell) { for (int mu = 0; mu != tmp_Cs.shape[0]; mu++) { - ofs << std::setw(15) << std::fixed << std::setprecision(9) << tmp_Cs(mu, i, j) << std::endl; + ofs << std::setw(30) << std::fixed << std::setprecision(15) << tmp_Cs(mu, i, j) << std::endl; } } } } } ofs.close(); + ModuleBase::timer::tick("RPA_LRI", "out_Cs"); return; } template -void RPA_LRI::out_coulomb_k(const UnitCell &ucell) +void RPA_LRI::out_coulomb_k(const UnitCell& ucell, + std::map>>& Vs, + std::string filename, + Exx_LRI* exx_lri) { + ModuleBase::TITLE("DFT_RPA_interface", "out_coulomb_k"); + ModuleBase::timer::tick("RPA_LRI", "out_coulomb_k"); + int all_mu = 0; - vector mu_shift(ucell.nat); + std::vector mu_shift(ucell.nat); + if (exx_lri->exx_objs.empty()) + { + throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + } + const auto basis_method = exx_lri->exx_objs.count(Conv_Coulomb_Pot_K::Coulomb_Method::Center2) + ? Conv_Coulomb_Pot_K::Coulomb_Method::Center2 + : exx_lri->exx_objs.begin()->first; for (int I = 0; I != ucell.nat; I++) { mu_shift[I] = all_mu; - all_mu += exx_lri_rpa.exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.get_index_abfs_size(ucell.iat2it[I]); + all_mu += exx_lri->exx_objs.at(basis_method).cv.get_index_abfs_size(ucell.iat2it[I]); } const int nks_tot = PARAM.inp.nspin == 2 ? (int)p_kv->get_nks() / 2 : p_kv->get_nks(); std::stringstream ss; - ss << "coulomb_mat_" << GlobalV::MY_RANK << ".txt"; + ss << filename << GlobalV::MY_RANK << ".txt"; std::ofstream ofs; ofs.open(ss.str().c_str(), std::ios::out); ofs << nks_tot << std::endl; - for (auto& Ip: this->Vs_period) + for (auto& Ip: Vs) { auto I = Ip.first; - size_t mu_num = exx_lri_rpa.exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.get_index_abfs_size(ucell.iat2it[I]); + size_t mu_num = exx_lri->exx_objs.at(basis_method).cv.get_index_abfs_size(ucell.iat2it[I]); for (int ik = 0; ik != nks_tot; ik++) { @@ -383,7 +1192,6 @@ void RPA_LRI::out_coulomb_k(const UnitCell &ucell) continue; } RI::Tensor> tmp_VR = RI::Global_Func::convert>(JPp.second); - const double arg = 1 * (p_kv->kvec_c[ik] * (RI_Util::array3_to_Vector3(R) * ucell.latvec)) * ModuleBase::TWO_PI; // latvec const std::complex kphase = std::complex(cos(arg), sin(arg)); @@ -397,21 +1205,23 @@ void RPA_LRI::out_coulomb_k(const UnitCell &ucell) { auto iJ = vq_Jp.first; auto& vq_J = vq_Jp.second; - size_t nu_num = exx_lri_rpa.exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.get_index_abfs_size(ucell.iat2it[iJ]); + size_t nu_num = exx_lri->exx_objs.at(basis_method).cv.get_index_abfs_size(ucell.iat2it[iJ]); ofs << all_mu << " " << mu_shift[I] + 1 << " " << mu_shift[I] + mu_num << " " << mu_shift[iJ] + 1 << " " << mu_shift[iJ] + nu_num << std::endl; - ofs << ik + 1 << " " << std::fixed << std::setprecision(12) << p_kv->wk[ik] / 2.0 * PARAM.inp.nspin << std::endl; + ofs << ik + 1 << " " << p_kv->wk[ik] / 2.0 * PARAM.inp.nspin << std::endl; for (int i = 0; i != vq_J.data->size(); i++) { - ofs << std::setw(21) << (*vq_J.data)[i].real() - << std::setw(21) << (*vq_J.data)[i].imag() << std::endl; + ofs << std::setw(25) << std::fixed << std::setprecision(15) << (*vq_J.data)[i].real() + << std::setw(25) << std::fixed << std::setprecision(15) << (*vq_J.data)[i].imag() << std::endl; } } } } ofs.close(); + ModuleBase::timer::tick("RPA_LRI", "out_coulomb_k"); } + // template // void RPA_LRI::init(const MPI_Comm &mpi_comm_in) // { diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp index 1719810107..1c7c0ecf5b 100644 --- a/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp +++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.cpp @@ -83,7 +83,7 @@ namespace Conv_Coulomb_Pot_K { for(const auto ¶m : param_list.second) { - if(param.at("singularity_correction") == "limits") + if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier") { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_limits( orbs.get_psif() ); } else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer") { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_fock_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("Rcut")) ); } @@ -96,7 +96,7 @@ namespace Conv_Coulomb_Pot_K { for(const auto ¶m : param_list.second) { - if(param.at("singularity_correction") == "limits") + if(param.at("singularity_correction") == "limits" || param.at("singularity_correction") == "massidda" || param.at("singularity_correction") == "carrier") { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_limits( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")) ); } else if(param.at("singularity_correction") == "spencer" || param.at("singularity_correction") == "revised_spencer") { psik2_ccp = psik2_ccp + std::stod(param.at("alpha")) * cal_psi_erfc_spencer( orbs.get_psif(), orbs.get_k_radial(), std::stod(param.at("omega")), std::stod(param.at("Rcut")) ); } @@ -146,7 +146,111 @@ namespace Conv_Coulomb_Pot_K return orbs_ccp; } - template<> + template <> + Numerical_Orbital_Lm cal_orbs_ccp_spencer( + const Numerical_Orbital_Lm& orbs, + const std::map>>& + coulomb_param, + const double rmesh_times) + { + std::vector psik2_ccp(orbs.get_psif().size(), 0.0); + + for (const auto& param_list: coulomb_param) + { + switch (param_list.first) + { + case Conv_Coulomb_Pot_K::Coulomb_Type::Fock: { + for (const auto& param: param_list.second) + { + psik2_ccp = psik2_ccp + + std::stod(param.at("alpha")) + * cal_psi_fock_spencer(orbs.get_psif(), + orbs.get_k_radial(), + std::stod(param.at("Rcut"))); + } + break; + } + case Conv_Coulomb_Pot_K::Coulomb_Type::Erfc: { + for (const auto& param: param_list.second) + { + if (param.at("singularity_correction") == "limits" + || param.at("singularity_correction") == "massidda" + || param.at("singularity_correction") == "carrier") + { + psik2_ccp = psik2_ccp + + std::stod(param.at("alpha")) + * cal_psi_erfc_limits(orbs.get_psif(), + orbs.get_k_radial(), + std::stod(param.at("omega"))); + } + else if (param.at("singularity_correction") == "spencer" + || param.at("singularity_correction") == "revised_spencer") + { + psik2_ccp = psik2_ccp + + std::stod(param.at("alpha")) + * cal_psi_erfc_spencer(orbs.get_psif(), + orbs.get_k_radial(), + std::stod(param.at("omega")), + std::stod(param.at("Rcut"))); + } + else + { + throw std::invalid_argument("singularity_correction = " + param.at("singularity_correction") + + " in " + std::string(__FILE__) + " line " + + std::to_string(__LINE__)); + } + } + break; + } + default: { + throw std::invalid_argument(std::string(__FILE__) + " line " + std::to_string(__LINE__)); + } + } + } + + const double dr = orbs.get_rab().back(); + const int Nr = (static_cast(orbs.getNr() * rmesh_times)) | 1; + + std::vector rab(Nr); + for (size_t ir = 0; ir < std::min(orbs.getNr(), Nr); ++ir) + { + rab[ir] = orbs.getRab(ir); + } + for (size_t ir = orbs.getNr(); ir < Nr; ++ir) + { + rab[ir] = dr; + } + + std::vector r_radial(Nr); + for (size_t ir = 0; ir < std::min(orbs.getNr(), Nr); ++ir) + { + r_radial[ir] = orbs.getRadial(ir); + } + for (size_t ir = orbs.getNr(); ir < Nr; ++ir) + { + r_radial[ir] = orbs.get_r_radial().back() + (ir - orbs.getNr() + 1) * dr; + } + + Numerical_Orbital_Lm orbs_ccp; + orbs_ccp.set_orbital_info(orbs.getLabel(), + orbs.getType(), + orbs.getL(), + orbs.getChi(), + Nr, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), + ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), + Numerical_Orbital_Lm::Psi_Type::Psik2, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(psik2_ccp), + orbs.getNk(), + orbs.getDk(), + orbs.getDruniform(), + false, + true, + PARAM.inp.cal_force); + return orbs_ccp; + } + + template<> double get_rmesh_proportion( const Numerical_Orbital_Lm &orbs, const double psi_threshold) diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.h b/source/source_lcao/module_ri/conv_coulomb_pot_k.h index f9e97b93b6..8793f573ca 100644 --- a/source/source_lcao/module_ri/conv_coulomb_pot_k.h +++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.h @@ -20,6 +20,11 @@ namespace Conv_Coulomb_Pot_K const std::map>> &coulomb_param, const double rmesh_times); + template extern T cal_orbs_ccp_spencer( + const T &orbs, + const std::map>> &coulomb_param, + const double rmesh_times); + //private: template< typename T > extern double get_rmesh_proportion( const T &orbs, diff --git a/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp b/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp index 32177d71d8..bfd07fc17b 100644 --- a/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp +++ b/source/source_lcao/module_ri/conv_coulomb_pot_k.hpp @@ -32,6 +32,18 @@ namespace Conv_Coulomb_Pot_K return rmesh_proportion; } + template< typename T > + std::vector cal_orbs_ccp_spencer( + const std::vector & orbs, + const std::map>> &coulomb_param, + const double rmesh_times) + { + std::vector orbs_ccp(orbs.size()); + for( size_t i=0; i!=orbs.size(); ++i ) + orbs_ccp[i] = cal_orbs_ccp_spencer(orbs[i], coulomb_param, rmesh_times); + return orbs_ccp; + } + // for cal_orbs_ccp() template std::vector operator*(const T &s, const std::vector &v_in) @@ -52,4 +64,4 @@ namespace Conv_Coulomb_Pot_K } } -#endif \ No newline at end of file +#endif diff --git a/source/source_lcao/module_ri/ewald_Vq.h b/source/source_lcao/module_ri/ewald_Vq.h new file mode 100644 index 0000000000..bbd2cff5d4 --- /dev/null +++ b/source/source_lcao/module_ri/ewald_Vq.h @@ -0,0 +1,230 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-03-08 +//======================= + +#ifndef EWALD_VQ_H +#define EWALD_VQ_H + +#include "LRI_CV.h" +#include "gaussian_abfs.h" +#include "source_base/element_basis_index.h" +#include "source_cell/klist.h" +#include "source_hamilt/module_xc/exx_info.h" +#include "source_io/module_parameter/parameter.h" + +#include +#include +#include +#include + +template +class Ewald_Vq +{ + public: + Ewald_Vq(); + ~Ewald_Vq(); + /** + * @brief The Ewald summation decomposes the bare Coulomb interaction into two components: + * the short-range contribution, evaluated in real space, and the long-range contribution, + * computed in reciprocal space. A similar strategy can be employed for calculating four-center + * full-range Coulomb integrals Vq = (\psi\psi|1/r|\psi\psi) in reciprocal space. + * To use: + * 1. Ewald_Vq evq + * 2. evq.init + * 3. evq.init_ions -> relate to latvec + * 4. evq.cal_Vq -> return full-range Vq + * 5. evq.cal_Vs -> return FT of Vq + */ + private: + using TA = int; + using Tcell = int; + static constexpr std::size_t Ndim = 3; + using TC = std::array; + using TAC = std::pair; + + using TK = std::array; + using TAK = std::pair; + + public: + void init(const UnitCell& ucell, + const LCAO_Orbitals& orb, + const MPI_Comm& mpi_comm_in, + const K_Vectors* kv_in, + std::vector>>& lcaos_in, + std::vector>>& abfs_in, + const std::map>> &coulomb_param_in, + std::shared_ptr MGT_in, + const double &ccp_rmesh_times_in, + const double &kmesh_times_in); + + void init_ions(const UnitCell& ucell, const std::array& period_Vs_NAO); + + double get_singular_chi(const UnitCell& ucell, const std::vector>& param_list, const double& qdiv); + + inline std::map>>> cal_Vq( + const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in); // return Vq [0, Nk) + inline std::map>, Ndim>>> cal_dVq( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in); // return Vq [0, Nk) + + inline std::map>> cal_Vs(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in); + inline std::map, Ndim>>> cal_dVs( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in); + + private: + double ccp_rmesh_times; + LRI_CV cv; + Gaussian_Abfs gaussian_abfs; + const K_Vectors* p_kv; + std::vector> kvec_c; + // std::vector wk; + MPI_Comm mpi_comm; + ModuleBase::realArray gaunt; + std::array nmp; + const double ewald_lambda = 1.0; + + std::vector>> multipole; + ModuleBase::Element_Basis_Index::IndexLNM index_abfs; + + std::vector lcaos_rcut; + std::vector g_lcaos_rcut; + std::vector g_abfs_ccp_rcut; + + std::map>> coulomb_param; + const int nspin0 = std::map{{1, 1}, {2, 2}, {4, 1}}.at(PARAM.inp.nspin); + int nks0; + std::vector atoms_vec; + + std::vector>> g_lcaos; + std::vector>> g_abfs; + std::vector>> g_abfs_ccp; + + /* + MPI distribute + distribute_atoms_periods: + - list_A0 / list_A1 : {ia0, {ia1, R}} ; range -> [-Rmax, Rmax) + - list_A0_k / list_A1_k : {ia0, {ia1, ik}} ; range -> [-Nk/2, Nk/2) + + distribute_atoms: + - list_A0_pair_R / list_A1_pair_R : {ia0, ia1} for R ; range -> [-Rmax, + Rmax) + - list_A0_pair_k / list_A1_pair_k : {ia0, ia1} for k ; range -> [-Nk/2, + Nk/2) + - list_A0_pair_R_period / list_A1_pair_R_period : {ia0, ia1} for R ; range + -> match with kmesh + */ + std::vector list_A0; + std::vector list_A1; + std::vector list_A0_k; + std::vector list_A1_k; + std::vector list_A0_pair_R; + std::vector list_A1_pair_R; + std::vector list_A0_pair_R_period; + std::vector list_A1_pair_R_period; + std::vector list_A0_pair_k; + std::vector list_A1_pair_k; + + private: + inline std::map>> cal_Vs_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1); + inline std::map, Ndim>>> cal_dVs_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1); + + inline std::map>> cal_Vs_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_in); + inline std::map, Ndim>>> cal_dVs_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_in); + template + std::map> set_Vs_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_in, + std::map>& Vs_dVs_gauss_in); + + template + using T_func_DPget_Vq_dVq + = std::function& tau)>; + inline std::map>>> cal_Vq_gauss( + const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi); // return Vq [-Nk/2, Nk/2) + inline std::map>, Ndim>>> cal_dVq_gauss( + const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi); // return dVq [-Nk/2, Nk/2) + template + std::map> set_Vq_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const int& shift_for_mpi, + const T_func_DPget_Vq_dVq& func_DPget_Vq_dVq); + + inline std::map>>> cal_Vq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_minus_gauss); // return Vq [0, Nk) + inline std::map>, Ndim>>> cal_dVq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_minus_gauss); // return Vq [0, Nk) + template + std::map> set_Vq_dVq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_minus_gauss); + + template + using T_func_DPcal_Vq_dVq_minus_gauss + = std::function>(std::map>& Vs_dVs_minus_gauss)>; + template + using T_func_DPcal_Vq_dVq_gauss = std::function>(const int& shift_for_mpi)>; + template + std::map> set_Vq_dVq( + const UnitCell& ucell, + const std::vector& list_A0_pair_k, + const std::vector& list_A1_pair_k, + std::map>& Vs_dVs_minus_gauss_in, + const T_func_DPcal_Vq_dVq_minus_gauss& func_cal_Vq_dVq_minus_gauss, + const T_func_DPcal_Vq_dVq_gauss& func_cal_Vq_dVq_gauss); // return Vq [0, Nk) + + template + std::map> set_Vs_dVs(const UnitCell& ucell, + const std::vector& list_A0_pair_R, + const std::vector& list_A1_pair_R, + std::map>& Vq); + + std::vector>> init_gauss( + std::vector>>& orb_in); + + inline double cal_V_Rcut(const int it0, const int it1); + inline double get_Rcut_max(const int it0, const int it1); +}; +#include "ewald_Vq.hpp" + +#endif \ No newline at end of file diff --git a/source/source_lcao/module_ri/ewald_Vq.hpp b/source/source_lcao/module_ri/ewald_Vq.hpp new file mode 100644 index 0000000000..6e9843351b --- /dev/null +++ b/source/source_lcao/module_ri/ewald_Vq.hpp @@ -0,0 +1,941 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-03-08 +//======================= + +#ifndef EWALD_VQ_HPP +#define EWALD_VQ_HPP + +#include +#include +#include + +// #include +#include "RI_2D_Comm.h" +#include "RI_Util.h" +#include "conv_coulomb_pot_k.h" +#include "exx_abfs-construct_orbs.h" +#include "gaussian_abfs.h" +#include "source_basis/module_ao/element_basis_index-ORB.h" +#include "source_base/element_basis_index.h" +#include "source_base/timer.h" +#include "source_base/tool_title.h" +#include "singular_value.h" + +#include + +template +Ewald_Vq::Ewald_Vq(){} + +template +Ewald_Vq::~Ewald_Vq(){} + +template +void Ewald_Vq::init(const UnitCell& ucell, + const LCAO_Orbitals& orb, + const MPI_Comm& mpi_comm_in, + const K_Vectors* kv_in, + std::vector>>& lcaos_in, + std::vector>>& abfs_in, + const std::map>> &coulomb_param_in, + std::shared_ptr MGT_in, + const double &ccp_rmesh_times_in, + const double &kmesh_times_in) +{ + ModuleBase::TITLE("Ewald_Vq", "init"); + ModuleBase::timer::tick("Ewald_Vq", "init"); + + this->mpi_comm = mpi_comm_in; + this->p_kv = kv_in; + this->nks0 = this->p_kv->get_nkstot_full(); + this->kvec_c.resize(this->nks0); + this->ccp_rmesh_times = ccp_rmesh_times_in; + this->coulomb_param = coulomb_param_in; + + this->g_lcaos = this->init_gauss(lcaos_in); + this->g_abfs = this->init_gauss(abfs_in); + this->g_abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp(this->g_abfs, + this->coulomb_param, + this->ccp_rmesh_times); + this->multipole = Exx_Abfs::Construct_Orbs::get_multipole(abfs_in); + this->lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(lcaos_in); + this->g_lcaos_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->g_lcaos); + this->g_abfs_ccp_rcut = Exx_Abfs::Construct_Orbs::get_Rcut(this->g_abfs_ccp); + + const ModuleBase::Element_Basis_Index::Range range_abfs = ModuleBase::Element_Basis_Index::construct_range(abfs_in); + this->index_abfs = ModuleBase::Element_Basis_Index::construct_index(range_abfs); + + this->cv + .set_orbitals(ucell, orb, this->g_lcaos, this->g_abfs, this->g_abfs_ccp, kmesh_times_in, MGT_in, false); + this->gaunt.create(MGT_in->Gaunt_Coefficients.getBound1(), + MGT_in->Gaunt_Coefficients.getBound2(), + MGT_in->Gaunt_Coefficients.getBound3()); + this->gaunt = MGT_in->Gaunt_Coefficients; + + this->atoms_vec.resize(ucell.nat); + std::iota(this->atoms_vec.begin(), this->atoms_vec.end(), 0); + this->nmp = {this->p_kv->nmp[0], this->p_kv->nmp[1], this->p_kv->nmp[2]}; + + ModuleBase::timer::tick("Ewald_Vq", "init"); +} + +template +void Ewald_Vq::init_ions(const UnitCell& ucell, const std::array& period_Vs_NAO) +{ + ModuleBase::TITLE("Ewald_Vq", "init_ions"); + ModuleBase::timer::tick("Ewald_Vq", "init_ions"); + + const std::array period_Vs + = LRI_CV_Tools::cal_latvec_range(1 + this->ccp_rmesh_times, ucell, this->g_lcaos_rcut); + + const std::pair, std::vector>>>> list_As_Vs + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, this->atoms_vec, period_Vs, 2, false); + + this->list_A0 = list_As_Vs.first; + this->list_A1 = list_As_Vs.second[0]; + + const std::array Nks = {this->nks0}; + const std::pair, std::vector>>> list_As_Vq + = RI::Distribute_Equally::distribute_atoms_periods(this->mpi_comm, this->atoms_vec, Nks, 2, false); + this->list_A0_k = list_As_Vq.first; + this->list_A1_k = list_As_Vq.second[0]; + + const std::pair, std::vector>>> list_As_Vs_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, period_Vs_NAO, 2, false); + this->list_A0_pair_R = list_As_Vs_atoms.first; + this->list_A1_pair_R = list_As_Vs_atoms.second[0]; + + const std::pair, std::vector>>> list_As_Vs_atoms_period + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, this->nmp, 2, false); + this->list_A0_pair_R_period = list_As_Vs_atoms_period.first; + this->list_A1_pair_R_period = list_As_Vs_atoms_period.second[0]; + + const std::pair, std::vector>>> list_As_Vq_atoms + = RI::Distribute_Equally::distribute_atoms(this->mpi_comm, this->atoms_vec, Nks, 2, false); + this->list_A0_pair_k = list_As_Vq_atoms.first; + this->list_A1_pair_k = list_As_Vq_atoms.second[0]; + + for (size_t ik = 0; ik != this->nks0; ++ik) + this->kvec_c[ik] = this->p_kv->kvec_c_full[ik]; + + std::vector> neg_kvec(this->nks0); + std::transform(this->kvec_c.begin(), + this->kvec_c.end(), + neg_kvec.begin(), + [](ModuleBase::Vector3& vec) -> ModuleBase::Vector3 { return -vec; }); + this->gaussian_abfs.init(ucell, 2 * GlobalC::exx_info.info_ri.abfs_Lmax + 1, neg_kvec, ucell.G, this->ewald_lambda); + + ModuleBase::timer::tick("Ewald_Vq", "init_ions"); +} + +template +double Ewald_Vq::get_singular_chi(const UnitCell& ucell, const std::vector>& param_list, const double& qdiv) +{ + ModuleBase::TITLE("Ewald_Vq", "get_singular_chi"); + ModuleBase::timer::tick("Ewald_Vq", "get_singular_chi"); + + double chi = 0.0; + for(const auto ¶m : param_list) + { + if(param.at("singularity_correction") == "carrier") + { + chi = Singular_Value::cal_carrier(ucell, this->kvec_c, qdiv, 100, 30, 1e-6, 3); + } + else if(param.at("singularity_correction") == "massidda") + { + chi = Singular_Value::cal_massidda(ucell, this->nmp, qdiv, 1, 5, 1e-4); + } + else + { + throw std::domain_error(std::string(__FILE__) + " line " + std::to_string(__LINE__) + + ": singularity_correction must be carrier or massidda"); + } + } + + ModuleBase::timer::tick("Ewald_Vq", "get_singular_chi"); + return chi; +} + +template +auto Ewald_Vq::cal_Vs_gauss(const UnitCell& ucell, const std::vector& list_A0, const std::vector& list_A1) + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_gauss"); + + std::map flags = {{"writable_Vws", true}}; + std::map>> Vs_gauss = this->cv.cal_Vs(ucell, list_A0, list_A1, flags); + this->cv.Vws = LRI_CV_Tools::get_CVws(ucell, Vs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_gauss"); + return Vs_gauss; +} + +template +auto Ewald_Vq::cal_dVs_gauss(const UnitCell& ucell, const std::vector& list_A0, const std::vector& list_A1) + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_gauss"); + + std::map flags = {{"writable_dVws", true}}; + + std::map, Ndim>>> dVs_gauss + = this->cv.cal_dVs(ucell, list_A0, list_A1, flags); + this->cv.dVws = LRI_CV_Tools::get_dCVws(ucell, dVs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_gauss"); + return dVs_gauss; +} + +template +auto Ewald_Vq::cal_Vs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_in) + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_minus_gauss"); + + std::map>> Vs_gauss = this->cal_Vs_gauss(ucell, list_A0, list_A1); + std::map>> Vs_minus_gauss + = this->set_Vs_dVs_minus_gauss(ucell, list_A0, list_A1, Vs_in, Vs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs_minus_gauss"); + return Vs_minus_gauss; +} + +template +auto Ewald_Vq::cal_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_in) + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_minus_gauss"); + + std::map, Ndim>>> dVs_gauss = this->cal_dVs_gauss(list_A0, list_A1); + std::map, Ndim>>> dVs_minus_gauss + = this->set_Vs_dVs_minus_gauss(ucell, list_A0, list_A1, dVs_in, dVs_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs_minus_gauss"); + return dVs_minus_gauss; +} + +template +double Ewald_Vq::cal_V_Rcut(const int it0, const int it1) +{ + return this->g_abfs_ccp_rcut.at(it0) + this->g_lcaos_rcut.at(it1); +} + +template +double Ewald_Vq::get_Rcut_max(const int it0, const int it1) +{ + double lcaos_rmax = this->lcaos_rcut.at(it0) * this->ccp_rmesh_times + this->lcaos_rcut.at(it1); + double g_lcaos_rmax = this->g_lcaos_rcut.at(it0) * this->ccp_rmesh_times + this->g_lcaos_rcut.at(it1); + return std::min(lcaos_rmax, g_lcaos_rmax); +} + +template +template +auto Ewald_Vq::set_Vs_dVs_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_in, + std::map>& Vs_dVs_gauss_in) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> pVs_dVs_gauss; +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat0 = list_A0[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const TA iat1 = list_A1[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const TC& cell1 = list_A1[i1].second; + + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + + const double Rcut = std::min(this->cal_V_Rcut(it0, it1), this->cal_V_Rcut(it1, it0)); + const Abfs::Vector3_Order R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + if (R_delta.norm() * ucell.lat0 < Rcut) + { + const size_t size0 = this->index_abfs[it0].count_size; + const size_t size1 = this->index_abfs[it1].count_size; + Tresult data; + LRI_CV_Tools::init_elem(data, size0, size1); + + // pA * pB * V(R)_gauss + for (int l0 = 0; l0 != this->g_abfs_ccp.at(it0).size(); ++l0) + { + for (int l1 = 0; l1 != this->g_abfs.at(it1).size(); ++l1) + { + for (size_t n0 = 0; n0 != this->g_abfs_ccp.at(it0).at(l0).size(); ++n0) + { + const double pA = this->multipole.at(it0).at(l0).at(n0); + for (size_t n1 = 0; n1 != this->g_abfs.at(it1).at(l1).size(); ++n1) + { + const double pB = this->multipole.at(it1).at(l1).at(n1); + Tin_convert pp = RI::Global_Func::convert(pA * pB); + for (size_t m0 = 0; m0 != 2 * l0 + 1; ++m0) + { + for (size_t m1 = 0; m1 != 2 * l1 + 1; ++m1) + { + const size_t index0 = this->index_abfs.at(it0).at(l0).at(n0).at(m0); + const size_t index1 = this->index_abfs.at(it1).at(l1).at(n1).at(m1); + + LRI_CV_Tools::add_elem(data, + index0, + index1, + Vs_dVs_gauss_in.at(list_A0[i0]).at(list_A1[i1]), + index0, + index1, + pp); + } + } + } + } + } + } +#pragma omp critical(Ewald_Vq_set_Vs_dVs_minus_gauss) + pVs_dVs_gauss[list_A0[i0]][list_A1[i1]] = data; + } + } + } + + std::map> Vs_dVs_minus_gauss = LRI_CV_Tools::minus(Vs_dVs_in, pVs_dVs_gauss); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs_minus_gauss"); + return Vs_dVs_minus_gauss; +} + +template +auto Ewald_Vq::cal_Vq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_gauss"); + + const T_func_DPget_Vq_dVq>> func_DPget_Vq = std::bind(&Gaussian_Abfs::get_Vq, + &this->gaussian_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + chi, + std::placeholders::_4, + this->gaunt); + auto Vq_gauss = this->set_Vq_dVq_gauss(ucell, list_A0_k, list_A1_k, shift_for_mpi, func_DPget_Vq); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_gauss"); + return Vq_gauss; +} + +template +auto Ewald_Vq::cal_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const double& chi, + const int& shift_for_mpi) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_gauss"); + + const T_func_DPget_Vq_dVq>, Ndim>> func_DPget_dVq + = std::bind(&Gaussian_Abfs::get_dVq, + &this->gaussian_abfs, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + chi, + std::placeholders::_4, + this->gaunt); + + using namespace RI::Array_Operator; + std::map>, Ndim>>> dVq_gauss; + auto res = this->set_Vq_dVq_gauss(ucell, list_A0_k, list_A1_k, shift_for_mpi, func_DPget_dVq); + + for (size_t i0 = 0; i0 < list_A0_k.size(); ++i0) + { + const TA iat0 = list_A0_k[i0]; + const int it0 = ucell.iat2it[iat0]; + for (size_t i1 = 0; i1 < list_A1_k.size(); ++i1) + { + const TA iat1 = list_A1_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + if (iat0 != iat1) + { + const int ik = list_A1_k[i1].second[0]; + const TAK index0 = std::make_pair(iat1, TK{ik}); + dVq_gauss[iat0][index0] = -res.at(list_A0_k[i0]).at(list_A1_k[i1]); + const TAK index1 = std::make_pair(iat0, TK{ik}); + dVq_gauss[iat1][index1] = res.at(list_A0_k[i0]).at(list_A1_k[i1]); + } + else + dVq_gauss[list_A0_k[i0]][list_A1_k[i1]] = res.at(list_A0_k[i0]).at(list_A1_k[i1]); + } + } + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_gauss"); + return dVq_gauss; +} + +template +template +auto Ewald_Vq::set_Vq_dVq_gauss(const UnitCell& ucell, + const std::vector& list_A0_k, + const std::vector& list_A1_k, + const int& shift_for_mpi, + const T_func_DPget_Vq_dVq& func_DPget_Vq_dVq) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_gauss"); + + std::map> Vq_dVq_gauss_out; + for(const auto ¶m_list : this->coulomb_param) + { + std::complex alpha; + for(const auto ¶m : param_list.second) + { + alpha = std::complex(std::stod(param.at("alpha")), 0); + } +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0_k.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1_k.size(); ++i1) + { + const TA iat0 = list_A0_k[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + + const TA iat1 = list_A1_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const size_t ik = list_A1_k[i1].second[0] + shift_for_mpi; + + const ModuleBase::Vector3 tau = tau0 - tau1; + auto data + = func_DPget_Vq_dVq(this->g_abfs_ccp.at(it0).size() - 1, this->g_abfs.at(it1).size() - 1, ik, tau); + +#pragma omp critical(Ewald_Vq_set_Vq_dVq_gauss) + Vq_dVq_gauss_out[list_A0_k[i0]][list_A1_k[i1]] = LRI_CV_Tools::mul2(alpha, data); + } + } + } + + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_gauss"); + return Vq_dVq_gauss_out; +} + +template +auto Ewald_Vq::cal_Vq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>>& Vs_minus_gauss) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_minus_gauss"); + + auto Vq_minus_gauss + = this->set_Vq_dVq_minus_gauss>>(ucell, list_A0, list_A1, Vs_minus_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq_minus_gauss"); + return Vq_minus_gauss; +} + +template +auto Ewald_Vq::cal_dVq_minus_gauss( + const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map, Ndim>>>& dVs_minus_gauss) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_minus_gauss"); + + auto dVq_minus_gauss + = this->set_Vq_dVq_minus_gauss>, Ndim>>(ucell, + list_A0, + list_A1, + dVs_minus_gauss); + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq_minus_gauss"); + return dVq_minus_gauss; +} + +template +template +auto Ewald_Vq::set_Vq_dVq_minus_gauss(const UnitCell& ucell, + const std::vector& list_A0, + const std::vector& list_A1, + std::map>& Vs_dVs_minus_gauss) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> datas; + + // auto start = std::chrono::system_clock::now(); + +#pragma omp parallel + { + std::map> local_datas; + +#pragma omp for schedule(dynamic) nowait + for (size_t ik = 0; ik != this->nks0; ++ik) + { + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat0 = list_A0[i0]; + const int it0 = ucell.iat2it[iat0]; + const int ia0 = ucell.iat2ia[iat0]; + const TA iat1 = list_A1[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ia1 = ucell.iat2ia[iat1]; + const TC& cell1 = list_A1[i1].second; + + const ModuleBase::Vector3 tau0 = ucell.atoms[it0].tau[ia0]; + const ModuleBase::Vector3 tau1 = ucell.atoms[it1].tau[ia1]; + const double Rcut = std::min(this->get_Rcut_max(it0, it1), this->get_Rcut_max(it1, it0)); + const ModuleBase::Vector3 R_delta + = -tau0 + tau1 + (RI_Util::array3_to_Vector3(cell1) * ucell.latvec); + + if (R_delta.norm() * ucell.lat0 < Rcut) + { + const std::complex phase + = std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT + * (this->kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1) * ucell.latvec))); + + Tout Vs_dVs_tmp = LRI_CV_Tools::mul2( + phase, + LRI_CV_Tools::convert(std::move(Vs_dVs_minus_gauss.at(iat0).at(list_A1[i1])))); + + const TAK index = std::make_pair(iat1, TK{static_cast(ik)}); + if (!LRI_CV_Tools::exist(local_datas[iat0][index])) + local_datas[iat0][index] = Vs_dVs_tmp; + else + local_datas[iat0][index] = local_datas.at(iat0).at(index) + Vs_dVs_tmp; + } + } + } + } + +#pragma omp critical(Ewald_Vq_set_Vq_dVq_minus_gauss) + { + for (auto it0 = local_datas.begin(); it0 != local_datas.end(); ++it0) + { + const TA& key0 = it0->first; + std::map& map1 = it0->second; + for (auto it1 = map1.begin(); it1 != map1.end(); ++it1) + { + const TAK& key1 = it1->first; + Tout& value = it1->second; + + if (!LRI_CV_Tools::exist(datas[key0][key1])) + datas[key0][key1] = value; + else + datas[key0][key1] = datas.at(key0).at(key1) + value; + } + } + } + } + + // auto end = std::chrono::system_clock::now(); + // auto duration = std::chrono::duration_cast(end + // - start); std::cout << "set_Vq_dVq_minus_gauss Time: " + // << double(duration.count()) * + // std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq_minus_gauss"); + return datas; +} + +template +auto Ewald_Vq::cal_Vq(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in) + -> std::map>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vq"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq"); + + std::map>> Vs_minus_gauss = this->cal_Vs_minus_gauss(ucell, + this->list_A0, + this->list_A1, + Vs_in); //{ia0, {ia1, R}} + const T_func_DPcal_Vq_dVq_minus_gauss>, RI::Tensor> func_cal_Vq_minus_gauss + = std::bind(&Ewald_Vq::cal_Vq_minus_gauss, + this, + std::ref(ucell), + this->list_A0_pair_R, + this->list_A1_pair_R, + std::placeholders::_1); + const T_func_DPcal_Vq_dVq_gauss>> func_cal_Vq_gauss + = std::bind(&Ewald_Vq::cal_Vq_gauss, + this, + std::ref(ucell), + this->list_A0_k, + this->list_A1_k, + chi, + std::placeholders::_1); + + auto Vq = this->set_Vq_dVq(ucell, + this->list_A0_pair_k, + this->list_A1_pair_k, + Vs_minus_gauss, + func_cal_Vq_minus_gauss, + func_cal_Vq_gauss); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vq"); + return Vq; +} + +template +auto Ewald_Vq::cal_dVq(const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in) + -> std::map>, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVq"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq"); + + std::map, Ndim>>> dVs_minus_gauss + = this->cal_dVs_minus_gauss(ucell, + this->list_A0, + this->list_A1, + dVs_in); //{ia0, {ia1, R}} + const T_func_DPcal_Vq_dVq_minus_gauss>, Ndim>, + std::array, Ndim>> + func_cal_dVq_minus_gauss = std::bind(&Ewald_Vq::cal_dVq_minus_gauss, + this, + std::ref(ucell), + this->list_A0_pair_R, + this->list_A1_pair_R, + std::placeholders::_1); + const T_func_DPcal_Vq_dVq_gauss>, Ndim>> func_cal_dVq_gauss + = std::bind(&Ewald_Vq::cal_dVq_gauss, + this, + std::ref(ucell), + this->list_A0_k, + this->list_A1_k, + chi, + std::placeholders::_1); + + auto dVq = this->set_Vq_dVq(ucell, + this->list_A0_pair_k, + this->list_A1_pair_k, + dVs_minus_gauss, + func_cal_dVq_minus_gauss, + func_cal_dVq_gauss); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVq"); + return dVq; +} + +template +template +auto Ewald_Vq::set_Vq_dVq(const UnitCell& ucell, + const std::vector& list_A0_pair_k, + const std::vector& list_A1_pair_k, + std::map>& Vs_dVs_minus_gauss_in, + const T_func_DPcal_Vq_dVq_minus_gauss& func_cal_Vq_dVq_minus_gauss, + const T_func_DPcal_Vq_dVq_gauss& func_cal_Vq_dVq_gauss) + -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vq_dVq"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + std::map> Vq_dVq; + const int shift_for_mpi = std::floor(this->nks0 / 2.0); + + // MPI: {ia0, {ia1, R}} to {ia0, ia1} + std::set atoms00; + std::set atoms01; + for (const auto& I: this->list_A0_pair_R) + { + atoms00.insert(I); + } + for (const auto& JR: this->list_A1_pair_R) + { + atoms01.insert(JR.first); + } + + std::map> Vs_dVs_minus_gauss + = RI_2D_Comm::comm_map2_first(this->mpi_comm, Vs_dVs_minus_gauss_in, atoms00, atoms01); + std::map> Vq_dVq_minus_gauss = func_cal_Vq_dVq_minus_gauss(Vs_dVs_minus_gauss); //{ia0, ia1} + + // MPI: {ia0, {ia1, k}} to {ia0, ia1} + std::map> Vq_dVq_gauss_out = func_cal_Vq_dVq_gauss(shift_for_mpi); //{ia0, {ia1, k}} + // MPI: {ia0, {ia1, k}} to {ia0, ia1} + std::set atoms10; + std::set atoms11; + for (const auto& I: this->list_A0_pair_k) + { + atoms10.insert(I); + } + for (const auto& JR: this->list_A1_pair_k) + { + atoms11.insert(JR.first); + } + + std::map> Vq_dVq_gauss + = RI_2D_Comm::comm_map2_first(this->mpi_comm, Vq_dVq_gauss_out, atoms10, atoms11); //{ia0, ia1} + +#pragma omp parallel + for (size_t i0 = 0; i0 < list_A0_pair_k.size(); ++i0) + { +#pragma omp for schedule(dynamic) nowait + for (size_t i1 = 0; i1 < list_A1_pair_k.size(); ++i1) + { + const TA iat0 = list_A0_pair_k[i0]; + const int it0 = ucell.iat2it[iat0]; + const TA iat1 = list_A1_pair_k[i1].first; + const int it1 = ucell.iat2it[iat1]; + const int ik = list_A1_pair_k[i1].second[0] + shift_for_mpi; + const TAK re_index = std::make_pair(iat1, std::array{ik}); + + // check the Fourier transformed V(q) + // whether ccp_rmesh_times * Rcut >= rIJ + // skip some IJ pairs + auto it_outer = Vq_dVq_minus_gauss.find(list_A0_pair_k[i0]); + if (it_outer == Vq_dVq_minus_gauss.end()) + continue; + + auto it_inner = it_outer->second.find(re_index); + if (it_inner == it_outer->second.end()) + continue; + + const size_t size0 = this->index_abfs[it0].count_size; + const size_t size1 = this->index_abfs[it1].count_size; + Tout data; + LRI_CV_Tools::init_elem(data, size0, size1); + for (int l0 = 0; l0 != this->g_abfs_ccp.at(it0).size(); ++l0) + { + for (int l1 = 0; l1 != this->g_abfs.at(it1).size(); ++l1) + { + for (size_t n0 = 0; n0 != this->g_abfs_ccp.at(it0).at(l0).size(); ++n0) + { + const double pA = this->multipole.at(it0).at(l0).at(n0); + for (size_t n1 = 0; n1 != this->g_abfs.at(it1).at(l1).size(); ++n1) + { + const double pB = this->multipole.at(it1).at(l1).at(n1); + Tin_convert frac = RI::Global_Func::convert(pA * pB); + for (size_t m0 = 0; m0 != 2 * l0 + 1; ++m0) + { + const size_t index0 = this->index_abfs.at(it0).at(l0).at(n0).at(m0); + const size_t lm0 = l0 * l0 + m0; + for (size_t m1 = 0; m1 != 2 * l1 + 1; ++m1) + { + const size_t index1 = this->index_abfs.at(it1).at(l1).at(n1).at(m1); + const size_t lm1 = l1 * l1 + m1; + + LRI_CV_Tools::add_elem(data, + index0, + index1, + Vq_dVq_gauss.at(list_A0_pair_k[i0]).at(list_A1_pair_k[i1]), + lm0, + lm1, + frac); + } + } + } + } + } + } + +#pragma omp critical(Ewald_Vq_set_Vq_dVq) + if (LRI_CV_Tools::exist(Vq_dVq_minus_gauss.at(list_A0_pair_k[i0]).at(re_index))) + Vq_dVq[list_A0_pair_k[i0]][re_index] = Vq_dVq_minus_gauss.at(list_A0_pair_k[i0]).at(re_index) + data; + } + } + + ModuleBase::timer::tick("Ewald_Vq", "set_Vq_dVq"); + return Vq_dVq; +} + +template +auto Ewald_Vq::cal_Vs(const UnitCell& ucell, + const double& chi, + std::map>>& Vs_in) //{ia0, {ia1, R}} + -> std::map>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_Vs"); + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs"); + + std::map>>> Vq = this->cal_Vq(ucell, chi, Vs_in); + auto Vs = this->set_Vs_dVs>(ucell, + this->list_A0_pair_R_period, + this->list_A1_pair_R_period, + Vq); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_Vs"); + return Vs; +} + +template +auto Ewald_Vq::cal_dVs( + const UnitCell& ucell, + const double& chi, + std::map, Ndim>>>& dVs_in) //{ia0, {ia1, R}} + -> std::map, Ndim>>> +{ + ModuleBase::TITLE("Ewald_Vq", "cal_dVs"); + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs"); + + std::map>, Ndim>>> dVq + = this->cal_dVq(ucell, chi, dVs_in); + auto dVs = this->set_Vs_dVs, Ndim>>(ucell, + this->list_A0_pair_R_period, + this->list_A1_pair_R_period, + dVq); //{ia0, ia1} + + ModuleBase::timer::tick("Ewald_Vq", "cal_dVs"); + return dVs; +} + +template +template +auto Ewald_Vq::set_Vs_dVs(const UnitCell& ucell, + const std::vector& list_A0_pair_R, + const std::vector& list_A1_pair_R, + std::map>& Vq) -> std::map> +{ + ModuleBase::TITLE("Ewald_Vq", "set_Vs_dVs"); + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs"); + + using namespace RI::Array_Operator; + using Tin_convert = typename LRI_CV_Tools::TinType::type; + + const double cfrac = 1.0 / this->nks0; + std::map> datas; + + // auto start = std::chrono::system_clock::now(); +#pragma omp parallel + { + std::map> local_datas; + +#pragma omp for schedule(dynamic) nowait + for (size_t ik = 0; ik != this->nks0; ++ik) + { + for (size_t i0 = 0; i0 < list_A0_pair_R.size(); ++i0) + { + for (size_t i1 = 0; i1 < list_A1_pair_R.size(); ++i1) + { + const TA iat0 = list_A0_pair_R[i0]; + const TA iat1 = list_A1_pair_R[i1].first; + const TC& cell1 = list_A1_pair_R[i1].second; + const std::complex frac + = std::exp(-ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT + * (this->kvec_c[ik] * (RI_Util::array3_to_Vector3(cell1) * ucell.latvec))) + * cfrac; + + const TAK index = std::make_pair(iat1, std::array{static_cast(ik)}); + + // check the Fourier transformed V(q) + // whether ccp_rmesh_times * Rcut >= rIJ + // skip some IJ pairs + auto it_outer = Vq.find(iat0); + if (it_outer == Vq.end()) + continue; + + auto it_inner = it_outer->second.find(index); + if (it_inner == it_outer->second.end()) + continue; + + if (LRI_CV_Tools::exist(Vq.at(iat0).at(index))) + { + Tout Vq_tmp = LRI_CV_Tools::convert(LRI_CV_Tools::mul2(frac, Vq.at(iat0).at(index))); + + if (!LRI_CV_Tools::exist(local_datas[iat0][list_A1_pair_R[i1]])) + local_datas[iat0][list_A1_pair_R[i1]] = Vq_tmp; + else + local_datas[iat0][list_A1_pair_R[i1]] + = local_datas.at(iat0).at(list_A1_pair_R[i1]) + Vq_tmp; + } + } + } + } +#pragma omp critical(Ewald_Vq_set_Vs_dVs) + { + for (auto& outer_pair: local_datas) + { + TA key0 = outer_pair.first; + for (auto& inner_pair: outer_pair.second) + { + TAC key1 = inner_pair.first; + Tout& value = inner_pair.second; + if (!LRI_CV_Tools::exist(datas[key0][key1])) + datas[key0][key1] = value; + else + datas[key0][key1] = datas.at(key0).at(key1) + value; + } + } + } + } + // auto end = std::chrono::system_clock::now(); + // auto duration + // = std::chrono::duration_cast(end - start); + // std::cout << "set_Vs_dVs Time: " + // << double(duration.count()) + // * std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + + ModuleBase::timer::tick("Ewald_Vq", "set_Vs_dVs"); + return datas; +} + +template +std::vector>> Ewald_Vq::init_gauss( + std::vector>>& orb_in) +{ + std::vector>> gauss; + gauss.resize(orb_in.size()); + for (size_t T = 0; T != orb_in.size(); ++T) + { + gauss[T].resize(orb_in[T].size()); + for (size_t L = 0; L != orb_in[T].size(); ++L) + { + gauss[T][L].resize(orb_in[T][L].size()); + for (size_t N = 0; N != orb_in[T][L].size(); ++N) + { + gauss[T][L][N] = this->gaussian_abfs.Gauss(orb_in[T][L][N], this->ewald_lambda); + } + } + } + + return gauss; +} + +#endif diff --git a/source/source_lcao/module_ri/exx_rotate_abfs.h b/source/source_lcao/module_ri/exx_rotate_abfs.h new file mode 100644 index 0000000000..7f546f4183 --- /dev/null +++ b/source/source_lcao/module_ri/exx_rotate_abfs.h @@ -0,0 +1,75 @@ + +#ifndef EXX_ROTATE_ABFS_H +#define EXX_ROTATE_ABFS_H + +#include "LRI_CV.h" +// #include "module_xc/exx_info.h" +// #include "module_basis/module_ao/ORB_atomic_lm.h" +#include "source_base/matrix.h" +#include "Exx_LRI.h" +// #include "module_ri/Exx_LRI.h" +// #include +#include +#include +#include +#include +#include + +template +class Moment_abfs +{ + private: + using TA = int; + using Tcell = int; + static constexpr std::size_t Ndim = 3; + using TC = std::array; + using Tq = std::array; + using TAC = std::pair; + using TAq = std::pair; + + public: + Moment_abfs(Exx_Info::Exx_Info_RI& info_in) : info(info_in) {}; + ~Moment_abfs() {}; + void cal_VR( + const UnitCell& ucell, + const std::vector>>& orb_in, + const std::pair, std::vector>>>>& list_r, + const std::vector& orb_cutoff, + const double Rc, + LRI_CV& cv, + std::map>>& Vs_cut); + void discard0_VR( + const UnitCell& ucell, + const std::vector>>& orb_in, + const std::pair, std::vector>>>>& list_r, + const std::vector& orb_cutoff, + const double Rc, + LRI_CV& cv, + std::map>>& Vs_cut); + void cal_multipole(const std::vector>>& orb_in); + void rotate_abfs(std::vector>>& orb_in); + double sum_triple_Y_YLM_real(int l1, + int m1, // real m1, not index + int l2, + int m2, // real m2, not index + const std::vector& rly, // real Y_LM(R) + const ORB_gaunt_table& MGT, + const double distance); + double cal_cl1l2(int l1, int l2) const; + /// double factorial + double dfact(const int& l) const; + int factorial(const int& n) const; + double ln_factorial(int n) const; + + void out_pure_ri_tensor(const std::string fn, RI::Tensor>& olp, const double threshold); + void out_pure_ri_tensor(const std::string fn, RI::Tensor& olp, const double threshold); + + std::vector>> multipole; + + private: + // std::map>> VR; + Exx_Info::Exx_Info_RI& info; +}; +#include "exx_rotate_abfs.hpp" + +#endif diff --git a/source/source_lcao/module_ri/exx_rotate_abfs.hpp b/source/source_lcao/module_ri/exx_rotate_abfs.hpp new file mode 100644 index 0000000000..063fcb134c --- /dev/null +++ b/source/source_lcao/module_ri/exx_rotate_abfs.hpp @@ -0,0 +1,746 @@ +#ifndef EXX_ROTATE_ABFS_HPP +#define EXX_ROTATE_ABFS_HPP +#include "source_base/constants.h" +#include "source_base/math_integral.h" +#include "source_basis/module_ao/element_basis_index-ORB.h" +#include "exx_rotate_abfs.h" + +#include // For std::erfc function used in smooth truncation +#include + +template +void Moment_abfs::cal_multipole(const std::vector>>& orb_in) +{ + ModuleBase::TITLE("Rotate_abfs", "cal_multipole"); + ModuleBase::timer::tick("Rotate_abfs", "cal_multipole"); + + this->multipole.resize(orb_in.size()); + for (size_t T = 0; T != orb_in.size(); ++T) + { + this->multipole[T].resize(orb_in[T].size()); + for (size_t L = 0; L != orb_in[T].size(); ++L) + { + this->multipole[T][L].resize(orb_in[T][L].size()); + for (size_t N = 0; N != orb_in[T][L].size(); ++N) + { + const Numerical_Orbital_Lm& orb_lm = orb_in[T][L][N]; + const int nr = orb_lm.getNr(); + double* integrated_func = new double[nr]; + for (size_t ir = 0; ir != nr; ++ir) + integrated_func[ir] = orb_lm.getPsi(ir) * std::pow(orb_lm.getRadial(ir), 2 + L) / (2 * L + 1); + + ModuleBase::Integral::Simpson_Integral(nr, integrated_func, orb_lm.getRab(), this->multipole[T][L][N]); + } + } + } + + ModuleBase::timer::tick("Rotate_abfs", "cal_multipole"); +} + +template +void Moment_abfs::rotate_abfs(std::vector>>& orb_in) +{ + ModuleBase::TITLE("Rotate_abfs", "rotate_abfs"); + ModuleBase::timer::tick("Rotate_abfs", "rotate_abfs"); + + // construct tranformation matrix A + for (int T = 0; T != orb_in.size(); ++T) + { + for (int L = 0; L != orb_in[T].size(); ++L) + { + for (int N = 0; N != orb_in[T][L].size(); ++N) + { + Numerical_Orbital_Lm& orb_lm_old = orb_in[T][L][N]; + Numerical_Orbital_Lm orb_lm_mod = orb_lm_old * 0.0; + double square = 0.0; + for (int N2 = 0; N2 != orb_in[T][L].size(); ++N2) + { + square += this->multipole[T][L][N2] * this->multipole[T][L][N2]; + } + double norm = std::sqrt(square); + // change abfs + if (N == 0) + { + for (int N2 = 0; N2 != orb_in[T][L].size(); ++N2) + orb_lm_mod += orb_in[T][L][N2] * this->multipole[T][L][N2] / norm; + } + else + { + for (int N2 = 0; N2 != orb_in[T][L].size(); ++N2) + { + if (N2 == N) + { + orb_lm_mod += (1.0 - this->multipole[T][L][N] * this->multipole[T][L][N2] / square) + * orb_in[T][L][N2]; + } + else + { + orb_lm_mod + += (-this->multipole[T][L][N] * this->multipole[T][L][N2] / square) * orb_in[T][L][N2]; + } + } + } + orb_lm_old = orb_lm_mod; + // change moment + if (N == 0) + { + this->multipole[T][L][N] = norm; + std::cout << "Atom type " << T << ", L " << L << ", N " << N + << ", multipole after rotation: " << this->multipole[T][L][N] << std::endl; + } + else + { + this->multipole[T][L][N] = 0.0; + } + } + } + } + + ModuleBase::timer::tick("Rotate_abfs", "rotate_abfs"); +} + +template +double Moment_abfs::dfact(const int& l) const +{ + double result = 1; + for (int i = l; i > 1; i -= 2) + { + result *= i; + } + return result; +} + +template +int Moment_abfs::factorial(const int& n) const +{ + if (n == 0) + { + return 1; + } + else if (n > 0) + { + return n * this->factorial(n - 1); + } + else + { + ModuleBase::WARNING_QUIT("Moment_abfs::factorial", "n is out of range"); + return 0; + } +} + +template +double Moment_abfs::ln_factorial(int n) const +{ + double res = 0.0; + for (int i = 2; i <= n; ++i) + res += std::log(i); + return res; +} + +template +double Moment_abfs::cal_cl1l2(int l1, int l2) const +{ + double result = 0.0; + // int overflow + result = ModuleBase::FOUR_PI * std::sqrt(1.0 / ModuleBase::PI_HALF) * dfact(2 * l1 + 2 * l2 - 1) / dfact(2 * l1 - 1) + / dfact(2 * l2 - 1); + + return result; +} + +template +double Moment_abfs::sum_triple_Y_YLM_real(int l1, + int m1, // real m1, not index + int l2, + int m2, // real m2, not index + const std::vector& rly, // real Y_LM(R) + const ORB_gaunt_table& MGT, + const double distance) +{ + double sum = 0.0; + const double tiny2 = 1e-10; + const int L = l1 + l2; + const int idx1 = MGT.get_lm_index(l1, m1 + l1); + const int idx2 = MGT.get_lm_index(l2, m2 + l2); + + // cyl(m1,m2) = sum_M C(l1,l2,L,m1,m2,M) Y_LM(R) + for (int M = -L; M <= L; ++M) + { + const int idxL = MGT.get_lm_index(L, M + L); + const double C = MGT.Gaunt_Coefficients(idx1, idx2, idxL); + const double ylm_solid = rly.at(idxL); + const double ylm_real = (distance > tiny2) ? ylm_solid / pow(distance, l1 + l2) : ylm_solid; + + if (std::abs(C) > 1e-14) + { + sum += C * ylm_real; + } + } + + return sum; +} + +template +void Moment_abfs::cal_VR( + const UnitCell& ucell, + const std::vector>>& orb_in, + const std::pair, std::vector>>>>& list_r, + const std::vector& orb_cutoff, + const double Rc, + LRI_CV& cv, + std::map>>& Vs_cut) +{ + ModuleBase::TITLE("Rotate_abfs", "cal_VR"); + ModuleBase::timer::tick("Rotate_abfs", "cal_VR"); + // copy in source\module_hamilt_lcao\hamilt_lcaodft\center2_orb-orb11.cpp + const double tiny1 = 1e-12; + const ModuleBase::Element_Basis_Index::Range range = ModuleBase::Element_Basis_Index::construct_range(orb_in); + // index: T: type, L: angular momentum, N: radial index, M: magnetic moment + const ModuleBase::Element_Basis_Index::IndexLNM index = ModuleBase::Element_Basis_Index::construct_index(range); + + ORB_gaunt_table MGT0; + int Lmax = 0; + for (size_t T = 0; T != orb_in.size(); ++T) + { + Lmax = std::max(Lmax, static_cast(orb_in[T].size()) - 1); + } + + ModuleBase::TITLE("cal_Gaunt_before"); + MGT0.init_Gaunt_CH(Lmax); + MGT0.init_Gaunt(Lmax); + ModuleBase::TITLE("cal_Gaunt_after"); + + const auto list_A0 = list_r.first; + const auto list_A1 = list_r.second[0]; + + auto& Vws = cv.Vws; + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { + const TA iat0 = list_A0[i0]; + const int T1 = ucell.iat2it[iat0]; + const size_t I1 = ucell.iat2ia[iat0]; + const auto& tauA = ucell.atoms[T1].tau[I1]; + const size_t sizeA = index[T1].count_size; + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat1 = list_A1[i1].first; + const int T2 = ucell.iat2it[iat1]; + const size_t I2 = ucell.iat2ia[iat1]; + const auto& tauB = ucell.atoms[T2].tau[I2]; + const size_t sizeB = index[T2].count_size; + const auto R = list_A1[i1].second; + // delta_R: Angstrom + const auto delta_R = tauB - tauA + (RI_Util::array3_to_Vector3(R) * ucell.latvec); + // bohr + const double distance_true = (delta_R).norm() * ucell.lat0; + // bohr + const double distance = (distance_true >= tiny1) ? distance_true : distance_true + tiny1; + // Rcut_lcao: bohr, ucell.lat0 = 1.8897 transform angstrom to bohr + double Rcut_lcao = orb_cutoff[T1] + orb_cutoff[T2]; + // Rcut_coul: bohr + double Rcut_coul = std::min(cv.cal_V_Rcut(T1, T2), cv.cal_V_Rcut(T2, T2)); + if (distance < Rcut_lcao || distance >= Rcut_coul) + continue; + const auto JR = std::make_pair(iat1, R); + auto tmp_tensor = RI::Tensor({sizeA, sizeB}); + for (int L1 = 0; L1 != orb_in[T1].size(); ++L1) + { + for (int L2 = 0; L2 != orb_in[T2].size(); ++L2) + { + std::vector rly; + // keep bohr + ModuleBase::Ylm::rl_sph_harm(L1 + L2, + (delta_R * ucell.lat0).x, + (delta_R * ucell.lat0).y, + (delta_R * ucell.lat0).z, + rly); + const double prefactor1 = std::pow(distance, L1 + L2 + 1); + for (int M1 = -L1; M1 <= L1; ++M1) + { + const int index_M1 = M1 + L1; + for (int M2 = -L2; M2 <= L2; ++M2) + { + const int index_M2 = M2 + L2; + const double prefactor = std::pow(-1, L2) * std::pow(ModuleBase::TWO_PI, 1.5) / prefactor1; + const double clmlm = this->cal_cl1l2(L1, L2); + // For real spherical harmonics, m order is: 0, 0, 1, -1, 0, 1, -1, 2, -2, ... + const double ylm = sum_triple_Y_YLM_real(L1, M1, L2, M2, rly, MGT0, distance); + + // Determine N1 and N2 loop ranges based on rotate_abfs + // When rotate_abfs=true: only N=0 has non-zero moment, calculate only N1=0 and N2=0 + // When rotate_abfs=false: all moments are non-zero, calculate all N1, N2 + const int N1_max = GlobalC::exx_info.info_ri.rotate_abfs ? 1 : orb_in[T1][L1].size(); + const int N2_max = GlobalC::exx_info.info_ri.rotate_abfs ? 1 : orb_in[T2][L2].size(); + + for (int N1 = 0; N1 != N1_max; ++N1) + { + for (int N2 = 0; N2 != N2_max; ++N2) + { + double mom1 = this->multipole[T1][L1][N1]; + const double mom2 = this->multipole[T2][L2][N2]; + // every L has only one moment!=0 after rotation (N=0) + const size_t iA = index[T1][L1][N1][index_M1]; + const size_t iB = index[T2][L2][N2][index_M2]; + + const double value = prefactor * mom1 * mom2 * clmlm * ylm; + + // Apply smooth truncation using erfc function in log space, + // exactly as implemented in FHI-aims to ensure consistency + // with k-space 1-cos(qRc) truncation scheme. + // + // FHI-aims formula (cut_coulomb_operator.f90 lines 205, 220): + // damp = 0.5 * erfc( (ln(r) - ln(Rc)) / ln(width) ) + // + // This gives: + // - r = Rc : damp = 0.5 + // - r = Rc/width : damp = 0.5 * erfc(-1) ≈ 0.921 + // - r = Rc*width : damp = 0.5 * erfc(1) ≈ 0.079 + // + // The log-space erfc truncation and 1-cos(qRc) form a Fourier + // transform pair, eliminating high-frequency oscillations + // that cause aliasing in coarse k-grids. + // + // Reference: Spencer & Alavi, PRB 77, 193110 (2008) + // Reference: FHI-aims/src/cut_coulomb_operator.f90 + // - lines 71-78: analytic expression + // - lines 205, 220: implementation in log space + // - runtime_choices.f90 line 2701: width_factor = 8.0 + // + // Default width parameter from FHI-aims (can be adjusted). + // Smaller width = sharper truncation (better for coarse k-grids) + // For high-lying states, stronger truncation is often needed. + // width = 1.05: r = Rc*1.2 gives ~1.5% contribution + // width = 1.03: r = Rc*1.1 gives ~0.5% contribution + // width = 1.02: r = Rc*1.05 gives ~0.08% contribution (nearly hard) + // width = 1.01: essentially hard cutoff at Rc + const double width = 0.9; // Width factor - tune this for high states! + + double cutoff_factor = 1.0; + // Uncomment to test hard cutoff (for debugging) + // cutoff_factor = (distance < Rc) ? 1.0 : 0.0; + // tmp_tensor(iA, iB) = value * cutoff_factor; + // continue; // Skip the erfc truncation below + + if (distance > 0.0 && width > 1.0) + { + // Log-space erfc truncation (FHI-aims implementation) + cutoff_factor = 0.5 * std::erfc(std::log(distance / Rc) / std::log(width)); + + // Debug output for high states (check if truncation is working) + static int debug_count = 0; + if (debug_count < 10 && distance > Rc * 0.9 && distance < Rc * 1.2) + { + std::cout << "DEBUG: distance=" << distance << " Rc=" << Rc + << " cutoff_factor=" << cutoff_factor << " value=" << value + << std::endl; + debug_count++; + } + } + else if (distance <= 0.0) + { + // At r = 0, no truncation + cutoff_factor = 1.0; + } + else + { + // width <= 1.0: no smooth truncation, use hard cutoff + cutoff_factor = (distance < Rc) ? 1.0 : 0.0; + // const double gamma = 5.0 / Rc; + // double x = gamma * distance; + // cutoff_factor = std::erfc(x); + // cutoff_factor = (cutoff_factor > 0) ? cutoff_factor : 0.0; + } + + tmp_tensor(iA, iB) = value * cutoff_factor; + } + } + // if (iat0 == 0 && iat0 == 0 && R[0] == 2 && R[1] == 2 && R[2] == 1 && iat0 == 0 && + // iat1 == 0) + // { + // std::cout << "iA: " << iA << ", iB: " << iB << ", L2: " << L2 << ", M2: " << M2 + // << ", V= " << value << ", prefactor:" << prefactor << ",mom1: " << mom1 + // << ", mom2: " << mom2 << ", clmlm: " << clmlm << ", ylm: " << ylm + // << std::endl; + // } + + // if (R[0] == 2 && R[1] == 2 && R[2] == 1 && iat0 == 0 && iat1 == 0) + // { + // out_pure_ri_tensor("Vs_tensor.txt", tmp_tensor, 0.0); + // } + // debug + // std::cout << "T1: " << T1 << ", L1: " << L1 << ", T2: " << T2 << ", L2: " << L2 + // << ", delta_R: " << delta_R[0] << ", " << delta_R[1] << ", " << delta_R[2] + // << ", distance: " << distance << ", outside V= " << value + // << ", prefactor:" << prefactor << ",mom1: " << mom1 << ", mom2: " << mom2 + // << ", clmlm: " << clmlm << ", ylm_real: " << ylm_real << std::endl; + } + } + } + } + Vws[T1][T2][delta_R] = tmp_tensor; + // I must contain all atoms in unit cell + auto& target_inner = Vs_cut.at(iat0); + if (target_inner.find(JR) == target_inner.end()) + { + target_inner.emplace(JR, tmp_tensor); + } + // otherwise, warning + else + { + target_inner[JR] = tmp_tensor; + const auto J = JR.first; + const auto R = JR.second; + // std::cout << "J=" << J << ", R= " << R[0] << ", " << R[1] << ", " << R[2] << std::endl; + ModuleBase::WARNING_QUIT("merge_VR", "JR already exists in Vs_cut[I], which is unexpected."); + } + } + } + ModuleBase::timer::tick("Rotate_abfs", "cal_VR"); +} + +template +void Moment_abfs::discard0_VR( + const UnitCell& ucell, + const std::vector>>& orb_in, + const std::pair, std::vector>>>>& list_r, + const std::vector& orb_cutoff, + const double Rc, + LRI_CV& cv, + std::map>>& Vs_cut) +{ + ModuleBase::TITLE("Rotate_abfs", "discard0_VR"); + ModuleBase::timer::tick("Rotate_abfs", "discard0_VR"); + + const double tiny1 = 1e-12; + const ModuleBase::Element_Basis_Index::Range range = ModuleBase::Element_Basis_Index::construct_range(orb_in); + const ModuleBase::Element_Basis_Index::IndexLNM index = ModuleBase::Element_Basis_Index::construct_index(range); + + const auto list_A0 = list_r.first; + const auto list_A1 = list_r.second[0]; + auto& Vws = cv.Vws; + + // Process cv.Vws - only modify tensors in the moment method range + for (size_t i0 = 0; i0 < list_A0.size(); ++i0) + { + const TA iat0 = list_A0[i0]; + const int T1 = ucell.iat2it[iat0]; + const size_t I1 = ucell.iat2ia[iat0]; + const auto& tauA = ucell.atoms[T1].tau[I1]; + + for (size_t i1 = 0; i1 < list_A1.size(); ++i1) + { + const TA iat1 = list_A1[i1].first; + const int T2 = ucell.iat2it[iat1]; + const size_t I2 = ucell.iat2ia[iat1]; + const auto& tauB = ucell.atoms[T2].tau[I2]; + const auto R = list_A1[i1].second; + + // delta_R: Angstrom + const auto delta_R = tauB - tauA + (RI_Util::array3_to_Vector3(R) * ucell.latvec); + // bohr + const double distance_true = (delta_R).norm() * ucell.lat0; + const double distance = (distance_true >= tiny1) ? distance_true : distance_true + tiny1; + + double Rcut_lcao = orb_cutoff[T1] + orb_cutoff[T2]; + double Rcut_coul = std::min(cv.cal_V_Rcut(T1, T2), cv.cal_V_Rcut(T2, T2)); + + // Skip if not in moment method range + if (distance < Rcut_lcao || distance >= Rcut_coul) + continue; + + // Check if this tensor exists in Vws + if (Vws.find(T1) != Vws.end() && Vws[T1].find(T2) != Vws[T1].end()) + { + auto& delta_R_map = Vws[T1][T2]; + if (delta_R_map.find(delta_R) != delta_R_map.end()) + { + RI::Tensor& tensor = delta_R_map[delta_R]; + + // Zero out elements where N1 != 0 or N2 != 0 + for (int L1 = 0; L1 != orb_in[T1].size(); ++L1) + { + for (int L2 = 0; L2 != orb_in[T2].size(); ++L2) + { + for (int M1 = -L1; M1 <= L1; ++M1) + { + const int index_M1 = M1 + L1; + for (int M2 = -L2; M2 <= L2; ++M2) + { + const int index_M2 = M2 + L2; + + // Set all N1 != 0 or N2 != 0 elements to zero + for (int N1 = 1; N1 != orb_in[T1][L1].size(); ++N1) + { + const size_t iA = index[T1][L1][N1][index_M1]; + for (int N2 = 0; N2 != orb_in[T2][L2].size(); ++N2) + { + const size_t iB = index[T2][L2][N2][index_M2]; + tensor(iA, iB) = static_cast(0); + } + } + for (int N2 = 1; N2 != orb_in[T2][L2].size(); ++N2) + { + const size_t iB = index[T2][L2][N2][index_M2]; + for (int N1 = 0; N1 != orb_in[T1][L1].size(); ++N1) + { + const size_t iA = index[T1][L1][N1][index_M1]; + tensor(iA, iB) = static_cast(0); + } + } + } + } + } + } + } + } + } + } + + // Process Vs_cut - only modify tensors in the moment method range + for (auto& iat_inner_map : Vs_cut) + { + const TA iat0 = iat_inner_map.first; + const int T1 = ucell.iat2it[iat0]; + const size_t I1 = ucell.iat2ia[iat0]; + const auto& tauA = ucell.atoms[T1].tau[I1]; + + for (auto& JR_tensor : iat_inner_map.second) + { + const TA iat1 = JR_tensor.first.first; + const int T2 = ucell.iat2it[iat1]; + const size_t I2 = ucell.iat2ia[iat1]; + const auto& tauB = ucell.atoms[T2].tau[I2]; + const auto& R = JR_tensor.first.second; + + // delta_R: Angstrom + const auto delta_R = tauB - tauA + (RI_Util::array3_to_Vector3(R) * ucell.latvec); + // bohr + const double distance_true = (delta_R).norm() * ucell.lat0; + const double distance = (distance_true >= tiny1) ? distance_true : distance_true + tiny1; + + double Rcut_lcao = orb_cutoff[T1] + orb_cutoff[T2]; + double Rcut_coul = std::min(cv.cal_V_Rcut(T1, T2), cv.cal_V_Rcut(T2, T2)); + + // Skip if not in moment method range + if (distance < Rcut_lcao || distance >= Rcut_coul) + continue; + + RI::Tensor& tensor = JR_tensor.second; + + // Zero out elements where N1 != 0 or N2 != 0 + for (int L1 = 0; L1 != orb_in[T1].size(); ++L1) + { + for (int L2 = 0; L2 != orb_in[T2].size(); ++L2) + { + for (int M1 = -L1; M1 <= L1; ++M1) + { + const int index_M1 = M1 + L1; + for (int M2 = -L2; M2 <= L2; ++M2) + { + const int index_M2 = M2 + L2; + + // Set all N1 != 0 or N2 != 0 elements to zero + for (int N1 = 1; N1 != orb_in[T1][L1].size(); ++N1) + { + const size_t iA = index[T1][L1][N1][index_M1]; + for (int N2 = 0; N2 != orb_in[T2][L2].size(); ++N2) + { + const size_t iB = index[T2][L2][N2][index_M2]; + tensor(iA, iB) = static_cast(0); + } + } + for (int N2 = 1; N2 != orb_in[T2][L2].size(); ++N2) + { + const size_t iB = index[T2][L2][N2][index_M2]; + for (int N1 = 0; N1 != orb_in[T1][L1].size(); ++N1) + { + const size_t iA = index[T1][L1][N1][index_M1]; + tensor(iA, iB) = static_cast(0); + } + } + } + } + } + } + } + } + + ModuleBase::timer::tick("Rotate_abfs", "discard0_VR"); +} + +template +void Moment_abfs::out_pure_ri_tensor(const std::string fn, RI::Tensor& olp, const double threshold) +{ + std::ofstream fs; + auto format = std::scientific; + int prec = 15; + fs.open(fn); + int nr = olp.shape[0]; + int nc = olp.shape[1]; + size_t nnz = nr * nc; + fs << "%%MatrixMarket matrix coordinate complex general" << std::endl; + fs << "%" << std::endl; + + fs << nr << " " << nc << " " << nnz << std::endl; + + for (int i = 0; i < nr; i++) + { + for (int j = 0; j < nc; j++) + { + auto v = olp(i, j); + if (fabs(v) > threshold) + fs << i + 1 << " " << j + 1 << " " << std::showpoint << format << std::setprecision(prec) << v << "\n"; + } + } + + fs.close(); +} + +template +void Moment_abfs::out_pure_ri_tensor(const std::string fn, + RI::Tensor>& olp, + const double threshold) +{ + std::ofstream fs; + auto format = std::scientific; + int prec = 15; + fs.open(fn); + int nr = olp.shape[0]; + int nc = olp.shape[1]; + size_t nnz = nr * nc; + fs << "%%MatrixMarket matrix coordinate complex general" << std::endl; + fs << "%" << std::endl; + + fs << nr << " " << nc << " " << nnz << std::endl; + + for (int j = 0; j < nc; j++) + { + for (int i = 0; i < nr; i++) + { + auto v = olp(i, j); + if (fabs(v.real()) > threshold || fabs(v.imag()) > threshold) + fs << i + 1 << " " << j + 1 << " " << std::showpoint << format << std::setprecision(prec) << v.real() + << " " << std::showpoint << format << std::setprecision(prec) << v.imag() << "\n"; + } + } + + fs.close(); +} +// template +// void Moment_abfs::diverge_list( +// const std::pair, std::vector>>>>& +// list_As_Vs, std::pair, std::vector>>>>& +// list_k, std::pair, std::vector>>>>& list_r, +// const UnitCell& ucell, +// const std::vector& orb_cutoff) +// { +// ModuleBase::TITLE("Rotate_abfs", "diverge_list"); +// ModuleBase::timer::tick("Rotate_abfs", "diverge_list"); + +// double Rcut_max = 0; +// for (int T = 0; T < ucell.ntype; ++T) +// Rcut_max = std::max(Rcut_max, orb_cutoff[T]); + +// list_k.first.clear(); +// list_k.second.clear(); +// list_r.first.clear(); +// list_r.second.clear(); +// list_k.second.resize(1); +// list_r.second.resize(1); +// int flag_k = 0; +// int flag_r = 0; +// for (size_t iA = 0; iA < list_As_Vs.first.size(); ++iA) +// { +// const auto& A = list_As_Vs.first[iA]; +// const size_t TA = ucell.iat2it[A]; +// const size_t IA = ucell.iat2ia[A]; +// const auto& tauA = ucell.atoms[TA].tau[IA]; +// for (const auto& BR: list_As_Vs.second[0]) +// { +// const auto& B = BR.first; +// const size_t TB = ucell.iat2it[B]; +// const size_t IB = ucell.iat2ia[B]; +// const auto& tauB = ucell.atoms[TB].tau[IB]; +// const auto& R = BR.second; + +// const ModuleBase::Vector3 tauB_shift = tauB + (RI_Util::array3_to_Vector3(R) * ucell.latvec); +// const ModuleBase::Vector3 tau_delta = (tauB_shift - tauA) * ucell.lat0; +// const double distance = tau_delta.norm(); +// if (distance <= Rcut_max) +// { +// if (std::find(list_k.first.begin(), list_k.first.end(), A) == list_k.first.end()) +// { +// list_k.first.emplace_back(A); +// } +// if (std::find(list_k.second[0].begin(), list_k.second[0].end(), BR) == list_k.second[0].end()) +// { +// list_k.second[0].emplace_back(BR); +// } +// } +// else +// { +// if (std::find(list_r.first.begin(), list_r.first.end(), A) == list_r.first.end()) +// { +// list_r.first.emplace_back(A); +// } +// if (std::find(list_r.second[0].begin(), list_r.second[0].end(), BR) == list_r.second[0].end()) +// { +// list_r.second[0].emplace_back(BR); +// } +// } +// } +// } +// for (const auto& I: list_r.first) +// { +// for (const auto& JR: list_r.second[0]) +// flag_r += 1; +// } +// for (const auto& I: list_k.first) +// { +// for (const auto& JR: list_k.second[0]) +// flag_k += 1; +// } +// std::cout << "All No.(atom pairs)=" << flag_k + flag_r << ", " << flag_k << " inside Rcut, " << flag_r +// << " outside Rcut" << std::endl; +// ModuleBase::timer::tick("Rotate_abfs", "diverge_list"); +// } + +// template +// void Moment_abfs::merge_list(std::map>>& Vs_cut) +// { +// ModuleBase::TITLE("Rotate_abfs", "merge_list"); +// ModuleBase::timer::tick("Rotate_abfs", "merge_list"); + +// for (const auto& IJRc: this->VR) +// { +// const TA& I = IJRc.first; +// const auto& JRc = IJRc.second; + +// // if Vs_cut[I] does not exist, then create an empty inner map +// auto& target_inner = Vs_cut[I]; + +// for (const auto& JRc_tensor: JRc) +// { +// const TAC& JR = JRc_tensor.first; +// const RI::Tensor& tensor = JRc_tensor.second; + +// // if JR does not exist in Vs_cut[I], then insert it +// if (target_inner.find(JR) == target_inner.end()) +// { +// target_inner.emplace(JR, tensor); +// } +// // otherwise, warning +// else +// { +// target_inner[JR] = tensor; +// const auto J = JR.first; +// const auto R = JR.second; +// std::cout << "J=" << J << ", R= " << R[0] << ", " << R[1] << ", " << R[2] << std::endl; +// // ModuleBase::WARNING_QUIT("merge_VR", "JR already exists in Vs_cut[I], which is unexpected."); +// } +// } +// } +// ModuleBase::timer::tick("Rotate_abfs", "merge_list"); +// } + +#endif diff --git a/source/source_lcao/module_ri/gaussian_abfs.cpp b/source/source_lcao/module_ri/gaussian_abfs.cpp new file mode 100644 index 0000000000..ad076bd72c --- /dev/null +++ b/source/source_lcao/module_ri/gaussian_abfs.cpp @@ -0,0 +1,448 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-02-27 +//======================= + +#ifndef GAUSSIAN_ABFS_CPP +#define GAUSSIAN_ABFS_CPP + +#include "gaussian_abfs.h" + +#include +// #include + +#include "LRI_CV_Tools.h" +#include "source_base/global_variable.h" +#include "source_base/math_ylmreal.h" +#include "source_base/timer.h" +#include "source_base/tool_title.h" +//#include "source_pw/hamilt_pwdft/global.h" + +#include + +void Gaussian_Abfs::init(const UnitCell& ucell, + const int& Lmax, + const std::vector>& kvec_c, + const ModuleBase::Matrix3& G, + const double& lambda) +{ + ModuleBase::TITLE("Gaussian_Abfs", "init"); + ModuleBase::timer::tick("Gaussian_Abfs", "init"); + + this->kvec_c = kvec_c; + const int nks0 = kvec_c.size(); + + this->lambda = lambda; + this->tpiba = ucell.tpiba; + this->lat0 = ucell.lat0; + this->omega = ucell.omega; + const double eta = 35; + std::vector> Gvec; + Gvec.resize(3); + Gvec[0].x = G.e11; + Gvec[0].y = G.e12; + Gvec[0].z = G.e13; + + Gvec[1].x = G.e21; + Gvec[1].y = G.e22; + Gvec[1].z = G.e23; + + Gvec[2].x = G.e31; + Gvec[2].y = G.e32; + Gvec[2].z = G.e33; + + this->n_cells.resize(nks0); + this->qGvecs.resize(nks0); + this->check_gamma.resize(nks0); + this->ylm.resize(nks0); + const int total_lm = (Lmax + 1) * (Lmax + 1); + +#pragma omp parallel for schedule(dynamic) + for (size_t ik = 0; ik != nks0; ++ik) + { + ModuleBase::Vector3 qvec = this->kvec_c[ik]; + const double Gmax = std::sqrt(eta * this->lambda) + qvec.norm() * this->tpiba; + std::vector n_supercells = get_n_supercells(this->lat0, G, Gmax); + int total_cells = std::accumulate(n_supercells.begin(), n_supercells.end(), 1, [](int a, int b) { + return a * (2 * b + 1); + }); + + std::vector> qGvec_ik(total_cells); + std::vector check_gamma_ik(total_cells); + for (int idx = 0; idx < total_cells; ++idx) + { + int G0 = (idx / ((2 * n_supercells[1] + 1) * (2 * n_supercells[2] + 1))) - n_supercells[0]; + int G1 = ((idx / (2 * n_supercells[2] + 1)) % (2 * n_supercells[1] + 1)) - n_supercells[1]; + int G2 = (idx % (2 * n_supercells[2] + 1)) - n_supercells[2]; + ModuleBase::Vector3 qGvec + = -(qvec + Gvec[0] * static_cast(G0) + Gvec[1] * static_cast(G1) + + Gvec[2] * static_cast(G2)); + qGvec_ik[idx] = qGvec; + if (G0 == 0 && G1 == 0 && G2 == 0) + check_gamma_ik[idx] = true; + else + check_gamma_ik[idx] = false; + } + ModuleBase::matrix ylm_ik(total_lm, total_cells); + ModuleBase::YlmReal::Ylm_Real(total_lm, total_cells, qGvec_ik.data(), ylm_ik); + +#pragma omp critical(Gaussian_Abfs_init) + { + this->n_cells[ik] = total_cells; + this->qGvecs[ik] = qGvec_ik; + this->check_gamma[ik] = check_gamma_ik; + this->ylm[ik] = ylm_ik; + } + } + + ModuleBase::timer::tick("Gaussian_Abfs", "init"); +} + +auto Gaussian_Abfs::get_Vq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt) -> RI::Tensor> +{ + ModuleBase::TITLE("Gaussian_Abfs", "get_Vq"); + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + + const T_func_DPcal_lattice_sum> func_DPcal_lattice_sum + = std::bind(&Gaussian_Abfs::get_lattice_sum, + this, + this->tpiba, + ik, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + tau); + auto res = this->DPcal_Vq_dVq>>(this->omega, + lp_max, + lq_max, + ik, + chi, + tau, + gaunt, + func_DPcal_lattice_sum); + + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + return res; +} + +auto Gaussian_Abfs::get_dVq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt) -> std::array>, 3> +{ + ModuleBase::TITLE("Gaussian_Abfs", "get_dVq"); + ModuleBase::timer::tick("Gaussian_Abfs", "get_dVq"); + + const T_func_DPcal_lattice_sum, 3>> func_DPcal_d_lattice_sum + = std::bind(&Gaussian_Abfs::get_d_lattice_sum, + this, + this->tpiba, + ik, + std::placeholders::_1, + std::placeholders::_2, + std::placeholders::_3, + std::placeholders::_4, + tau); + auto res = this->DPcal_Vq_dVq>, 3>>(this->omega, + lp_max, + lq_max, + ik, + chi, + tau, + gaunt, + func_DPcal_d_lattice_sum); + + ModuleBase::timer::tick("Gaussian_Abfs", "get_Vq"); + return res; +} + +template +auto Gaussian_Abfs::DPcal_Vq_dVq(const double& omega, + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt, + const T_func_DPcal_lattice_sum& func_DPcal_lattice_sum) -> Tout +{ + const int Lmax = lp_max + lq_max; + const int n_LM = (Lmax + 1) * (Lmax + 1); + const size_t vq_ndim0 = (lp_max + 1) * (lp_max + 1); + const size_t vq_ndim1 = (lq_max + 1) * (lq_max + 1); + Tout Vq_dVq; + LRI_CV_Tools::init_elem(Vq_dVq, vq_ndim0, vq_ndim1); + /* + n_add_ksq * 2 = lp_max + lq_max - abs(lp_max - lq_max) + if lp_max < lq_max + n_add_ksq * 2 = lp_max + lq_max - (lq_max - lp_max) + = lp_max * 2 + if lp_max > lq_max + n_add_ksq * 2 = lp_max + lq_max - (lp_max - lq_max) + = lq_max * 2 + thus, + n_add_ksq = min(lp_max, lq_max) + */ + const int n_add_ksq = std::min(lp_max, lq_max); + std::vector> lattice_sum; + lattice_sum.resize(n_add_ksq + 1); + + const double exponent = 1.0 / this->lambda; + ModuleBase::Vector3 qvec = this->kvec_c[ik]; + + for (int i_add_ksq = 0; i_add_ksq != n_add_ksq + 1; ++i_add_ksq) // integrate lp, lq, L to one index i_add_ksq, i.e. + // (lp+lq-L)/2 + { + const double power = -2.0 + 2 * i_add_ksq; + const int this_Lmax = Lmax - 2 * i_add_ksq; // calculate Lmax at current lp+lq + const bool exclude_Gamma = (qvec.norm() < 1e-10 && i_add_ksq == 0); // only Gamma point and lq+lp-2>0 need to be + // corrected + lattice_sum[i_add_ksq] = func_DPcal_lattice_sum(power, exponent, exclude_Gamma, this_Lmax); + } + + /* The exponent term comes in from Taylor expanding the + Gaussian at zero to first order in k^2, which cancels the k^-2 from the + Coulomb interaction. While terms of this order are in principle + neglected, we make one exception here. Without this, the final result + would (slightly) depend on the Ewald lambda.*/ + if (qvec.norm() < 1e-10) + { + std::complex val = chi - exponent; + std::complex frac = 1.0 / std::sqrt(ModuleBase::FOUR_PI); + LRI_CV_Tools::add_elem(lattice_sum[0][0], val, frac); + } + + for (int lp = 0; lp != lp_max + 1; ++lp) + { + double norm_1 = double_factorial(2 * lp - 1) * std::sqrt(ModuleBase::PI * 0.5); + for (int lq = 0; lq != lq_max + 1; ++lq) + { + double norm_2 = double_factorial(2 * lq - 1) * std::sqrt(ModuleBase::PI * 0.5); + std::complex phase = std::pow(ModuleBase::IMAG_UNIT, lp - lq); + std::complex cfac + = ModuleBase::FOUR_PI * phase * std::pow(ModuleBase::TWO_PI, 3) / (norm_1 * norm_2) / omega; + for (int L = std::abs(lp - lq); L <= lp + lq; L += 2) // if lp+lq-L == odd, then Gaunt_Coefficients = 0 + { + const int i_add_ksq = (lp + lq - L) / 2; + for (int mp = 0; mp != 2 * lp + 1; ++mp) + { + const int lmp = lp * lp + mp; + for (int mq = 0; mq != 2 * lq + 1; ++mq) + { + const int lmq = lq * lq + mq; + for (int m = 0; m != 2 * L + 1; ++m) + { + const int lm = L * L + m; + double triple_Y = gaunt(lmp, lmq, lm); + std::complex fac = triple_Y * cfac; + LRI_CV_Tools::add_elem(Vq_dVq, lmp, lmq, lattice_sum[i_add_ksq][lm], fac); + } + } + } + } + } + } + + return Vq_dVq; +} + +Numerical_Orbital_Lm Gaussian_Abfs::Gauss(const Numerical_Orbital_Lm& orb, const double& lambda) +{ + Numerical_Orbital_Lm gaussian; + const int angular_momentum_l = orb.getL(); + const double eta = 35; + const double rcut = std::sqrt(eta / lambda); + const double dr = orb.get_rab().back(); + int Nr = std::ceil(rcut / dr); + if (Nr % 2 == 0) + Nr += 1; + + std::vector rab(Nr); + for (size_t ir = 0; ir < Nr; ++ir) + rab[ir] = dr; + std::vector r_radial(Nr); + for (size_t ir = 0; ir < Nr; ++ir) + r_radial[ir] = ir * dr; + + const double frac = std::pow(lambda, angular_momentum_l + 1.5) / double_factorial(2 * angular_momentum_l - 1) + / std::sqrt(ModuleBase::PI * 0.5); + + std::vector psi(Nr); + + for (size_t ir = 0; ir != Nr; ++ir) + psi[ir] + = frac * std::pow(r_radial[ir], angular_momentum_l) * std::exp(-lambda * r_radial[ir] * r_radial[ir] * 0.5); + + gaussian.set_orbital_info(orb.getLabel(), + orb.getType(), + angular_momentum_l, + orb.getChi(), + Nr, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(rab), + ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), + Numerical_Orbital_Lm::Psi_Type::Psi, + ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), + orb.getNk(), + orb.getDk(), + orb.getDruniform(), + false, + true, + PARAM.inp.cal_force); + + return gaussian; +} + +double Gaussian_Abfs::double_factorial(const int& n) +{ + double result = 1.0; + for (int i = n; i > 0; i -= 2) + { + if (i == 1) + result *= 1.0; + else + result *= static_cast(i); + } + return result; +} + +auto Gaussian_Abfs::get_lattice_sum(const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau) -> std::vector> +{ + const T_func_DPcal_phase> func_DPcal_phase + = [&tau](const ModuleBase::Vector3& vec) -> std::complex { + return std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (vec * tau)); + }; + + return this + ->DPcal_lattice_sum>(tpiba, ik, power, exponent, exclude_Gamma, lmax, func_DPcal_phase); +} + +auto Gaussian_Abfs::get_d_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau) -> std::vector, 3>> +{ + const T_func_DPcal_phase, 3>> func_DPcal_d_phase + = [&tau, &tpiba](const ModuleBase::Vector3& vec) -> std::array, 3> { + using namespace RI::Array_Operator; + std::complex phase = std::exp(ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (vec * tau)); + std::array, 3> ip_vec = {phase * vec.x, phase * vec.y, phase * vec.z}; + std::array, 3> d_phase = tpiba * ModuleBase::IMAG_UNIT * ip_vec; + + return d_phase; + }; + + return this->DPcal_lattice_sum, 3>>(tpiba, + ik, + power, + exponent, + exclude_Gamma, + lmax, + func_DPcal_d_phase); +} + +template +auto Gaussian_Abfs::DPcal_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const T_func_DPcal_phase& func_DPcal_phase) -> std::vector +{ + if (power < 0.0 && !exclude_Gamma && this->kvec_c[ik].norm() < 1e-10) + ModuleBase::WARNING_QUIT("Gaussian_Abfs::lattice_sum", "Gamma point for power<0.0 cannot be evaluated!"); + + using namespace RI::Array_Operator; + + const int total_lm = (lmax + 1) * (lmax + 1); + std::vector result(total_lm, Tresult{}); + const int total_cells = this->n_cells[ik]; + +#pragma omp declare reduction(vec_plus : std::vector : std::transform(omp_out.begin(), \ + omp_out.end(), \ + omp_in.begin(), \ + omp_out.begin(), \ + LRI_CV_Tools::plus())) \ + initializer(omp_priv = decltype(omp_orig)(omp_orig.size())) +// // auto start0 = std::chrono::system_clock::now(); +#pragma omp parallel for reduction(vec_plus : result) + for (int idx = 0; idx < total_cells; ++idx) + { + if (exclude_Gamma && this->check_gamma[ik][idx]) + continue; + + ModuleBase::Vector3 vec = this->qGvecs[ik][idx]; + const double vec_sq = vec.norm2() * tpiba * tpiba; + const double vec_abs = std::sqrt(vec_sq); + + const double val_s = std::exp(-exponent * vec_sq) * std::pow(vec_abs, power); + + Tresult phase = func_DPcal_phase(vec); + for (int L = 0; L != lmax + 1; ++L) + { + const double val_l = val_s * std::pow(vec_abs, L); + for (int m = 0; m != 2 * L + 1; ++m) + { + const int lm = L * L + m; + const double val_lm = val_l * this->ylm[ik](lm, idx); + result[lm] = result[lm] + RI::Global_Func::convert>(val_lm) * phase; + } + } + } + // auto end0 = std::chrono::system_clock::now(); + // auto duration0 = + // std::chrono::duration_cast(end0 - start0); + // std::cout << "lattice Time: " + // << double(duration0.count()) * + // std::chrono::microseconds::period::num + // / std::chrono::microseconds::period::den + // << " s" << std::endl; + + return result; +} + +std::vector Gaussian_Abfs::get_n_supercells(const double& lat0, const ModuleBase::Matrix3& G, const double& Gmax) +{ + std::vector n_supercells(3); + ModuleBase::Matrix3 GI = G.Inverse(); + ModuleBase::Matrix3 latvec = GI.Transpose(); + latvec *= lat0; + std::vector> lat; + lat.resize(3); + lat[0].x = latvec.e11; + lat[0].y = latvec.e12; + lat[0].z = latvec.e13; + lat[1].x = latvec.e21; + lat[1].y = latvec.e22; + lat[1].z = latvec.e23; + lat[2].x = latvec.e31; + lat[2].y = latvec.e32; + lat[2].z = latvec.e33; + + n_supercells[0] = static_cast(std::floor(lat[0].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + n_supercells[1] = static_cast(std::floor(lat[1].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + n_supercells[2] = static_cast(std::floor(lat[2].norm() * Gmax / ModuleBase::TWO_PI + 1e-5)); + + return n_supercells; +} + +#endif \ No newline at end of file diff --git a/source/source_lcao/module_ri/gaussian_abfs.h b/source/source_lcao/module_ri/gaussian_abfs.h new file mode 100644 index 0000000000..c6d032e98d --- /dev/null +++ b/source/source_lcao/module_ri/gaussian_abfs.h @@ -0,0 +1,135 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-02-27 +//======================= + +#ifndef GAUSSIAN_ABFS_H +#define GAUSSIAN_ABFS_H + +#include "conv_coulomb_pot_k.h" +#include "source_basis/module_ao/ORB_atomic_lm.h" +#include "source_basis/module_ao/ORB_gaunt_table.h" +//#include "source_basis/module_pw/pw_basis_k.h" +#include "source_cell/klist.h" + +#include +#include +#include +#include + +class Gaussian_Abfs +{ +/** + * @brief Calculating bare Coulomb integrals in reciprocal space, using Gaussians. + */ + + +/* Gaussian integral + (f_{l_am_a}|f_{l_bm_b})=\sum_{LM}A_{LM}\sum_{\bfG}\largebra{k^{l_a+l_b-L}G_{LM}(\bfk)\tilde{v}(\bfk)e^{-\ci\bfk\cdot\tau}}\Bigg|_{\bfk=\bfq-\bfG} + + A_{LM}=\ci^{(l_a-l_b)}\tilde{N}_{l_a}^*\tilde{N}_{l_b}C^{LM}_{l_am_al_bm_b} + + G_{LM}(\bfk)=k^Le^{-\frac{k^2}{\gamma}}\tilde{Y}_{L}^{M}(\hat{\bfk}) + + N_l=\frac{\gamma^{l+3/2}}{\sqrt{\pi/2}(2l-1)!!} + + \tilde{N}_l=\frac{N_l}{\gamma^{l+3/2}}=\frac{1}{\sqrt{\pi/2}(2l-1)!!} + + C^{LM}_{lm,l'm'}： Gaunt coefficient +*/ + public: + void init(const UnitCell& ucell, + const int& Lmax, + const std::vector>& kvec_c, + const ModuleBase::Matrix3& G, + const double& lambda); + + RI::Tensor> get_Vq(const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt); + + std::array>, 3> get_dVq( + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt); + + /* +Calculate the lattice sum over a Gaussian: + S(k) := \sum_G |k+G|^{power+L} \exp(-lambda*|k+G|^2) Y_{LM}(k+G) * \exp(i(k+G)\tau) + d_S(k) := S(k) * i * (k+G) +*/ + std::vector> get_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau); + + std::vector, 3>> get_d_lattice_sum( + const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const ModuleBase::Vector3& tau); + + // construct gaussian basis based on original NAO + Numerical_Orbital_Lm Gauss(const Numerical_Orbital_Lm& orb, const double& lambda); + + private: + double lambda; + double tpiba; + double lat0; + double omega; + std::vector> kvec_c; + std::vector>> qGvecs; + std::vector n_cells; + std::vector> check_gamma; + std::vector ylm; + template + using T_func_DPcal_phase = std::function& vec)>; + template + using T_func_DPcal_lattice_sum + = std::function(const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax)>; + + template + Tout DPcal_Vq_dVq(const double& omega, + const int& lp_max, + const int& lq_max, // Maximum L for which to calculate interaction. + const size_t& ik, + const double& chi, // Singularity corrected value at q=0. + const ModuleBase::Vector3& tau, + const ModuleBase::realArray& gaunt, + const T_func_DPcal_lattice_sum& func_DPcal_lattice_sum); + + template + std::vector DPcal_lattice_sum(const double& tpiba, + const size_t& ik, + const double& power, // Will be 0. for straight GTOs and -2. for Coulomb + // interaction + const double& exponent, + const bool& exclude_Gamma, // The R==0. can be excluded by this flag. + const int& lmax, // Maximum angular momentum the sum is needed for. + const T_func_DPcal_phase& func_DPcal_phase); + + // calculates the double factorial n!! of n + static double double_factorial(const int& n); + static std::vector get_n_supercells(const double& lat0, const ModuleBase::Matrix3& G, const double& Gmax); +}; + +#endif \ No newline at end of file diff --git a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_output.cpp b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_output.cpp index e92f4ad367..5dbc9893bb 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_output.cpp +++ b/source/source_lcao/module_ri/module_exx_symmetry/symmetry_rotation_output.cpp @@ -67,19 +67,26 @@ namespace ModuleSymmetry for (const auto& isym_kvd : kv.kstars[istar]) { const int& isym = isym_kvd.first; - ofs << isym << "\n" << vec3_fmt(isym_kvd.second) << "\n"; + const bool trs_conj = isym >= ucell.symm.nrotk; + const int isym_space = trs_conj ? isym - ucell.symm.nrotk : isym; + ofs << isym; + if (trs_conj) + { + ofs << " (TRS * " << isym_space << ")"; + } + ofs << "\n" << vec3_fmt(isym_kvd.second) << "\n"; for (int iat1 =0;iat1 < ucell.nat;++iat1) { const int it = ucell.iat2it[iat1]; // it1=it2 const int lmax = ucell.atoms[it].nwl; - const int iat2 = ucell.symm.get_rotated_atom(isym, iat1); - const double arg = 2 * ModuleBase::PI * isym_kvd.second * symrot.get_return_lattice(iat1,isym); + const int iat2 = ucell.symm.get_rotated_atom(isym_space, iat1); + const double arg = 2 * ModuleBase::PI * isym_kvd.second * symrot.get_return_lattice(iat1, isym_space); std::complexphase_factor = std::complex(std::cos(arg), std::sin(arg)); ofs << "atom " << iat1 + 1 << " -> " << iat2 + 1 << " of type " << it + 1 << " with Lmax= " << lmax << "\n"; for (int l = 0;l < lmax + 1;++l) { const int nm = 2 * l + 1; - const auto& m_block = symrot.rotmat_Slm[isym][l]; + const auto& m_block = symrot.rotmat_Slm[isym_space][l]; for (int m1 = 0;m1 < nm;++m1) { // const int m1_start = m2 * nm; @@ -97,4 +104,4 @@ namespace ModuleSymmetry ofs.close(); ModuleBase::timer::tick("Symmetry_rotation", "print_symrot_info_k"); } -} \ No newline at end of file +} diff --git a/source/source_lcao/module_ri/singular_value.cpp b/source/source_lcao/module_ri/singular_value.cpp new file mode 100644 index 0000000000..a290b6b401 --- /dev/null +++ b/source/source_lcao/module_ri/singular_value.cpp @@ -0,0 +1,303 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-01-01 +//======================= + +#ifndef AUXILIARY_FUNC_CPP +#define AUXILIARY_FUNC_CPP + +#include "singular_value.h" + +#include "conv_coulomb_pot_k.h" +#include "source_base/global_variable.h" +#include "source_base/math_ylmreal.h" +#include "source_base/timer.h" +#include "source_base/tool_title.h" +//#include "source_pw/hamilt_pwdft/global.h" + +#include +#include +#include + +namespace Singular_Value +{ +// for analytic integral of fq +double sum_for_solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int) +{ + const int nks = kvec_c.size(); + + // cal fq sum except q=0 + double fq_sum = 0; + for (size_t ik = 0; ik != nks; ++ik) + fq_sum += kvec_c[ik].norm() ? func_cal_fq(kvec_c[ik]) : 0; + + double chi = fq_int * nks - fq_sum; + + return chi; +} + +// for numerical integral of fq +double solve_chi(const ModuleBase::Matrix3& G, + const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate) +{ + // cal fq integral + double fq_int = Iter_Integral(G, func_cal_fq, nq_arr, niter, eps, a_rate); + + return sum_for_solve_chi(kvec_c, func_cal_fq, fq_int); +} + +// for analytic integral of fq +double solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int) +{ + return sum_for_solve_chi(kvec_c, func_cal_fq, fq_int); +} + +// for analytic integral of fq with gaussian sum +double solve_chi(const int& nks, const T_cal_fq_type_no& func_cal_fq, const double& fq_int) +{ + double chi = fq_int * nks - func_cal_fq(); + + return chi; +} + +double fq_carrier(const double& tpiba, + const ModuleBase::Vector3& qvec, + const int& qdiv, + std::vector>& avec, + std::vector>& bvec) +{ + assert(qvec.norm2()); + + std::vector> baq(3); + std::vector> baq_2(3); + const int qexpo = -abs(qdiv); + const double prefactor = std::pow(ModuleBase::TWO_PI, -qexpo); + + for (size_t i = 0; i != 3; ++i) + { + baq[i] = tpiba * bvec[i] * std::sin(avec[i] * qvec * ModuleBase::TWO_PI); + baq_2[i] = tpiba * bvec[i] * std::sin(avec[i] * qvec * ModuleBase::PI); + } + + double sum_baq = 0; + double sum_baq_2 = 0; + for (size_t i = 1; i != 4; ++i) + { + size_t j = i % 3 + 1; + size_t new_i = i - 1; + size_t new_j = j - 1; + sum_baq_2 += baq_2[new_i] * baq_2[new_i]; + sum_baq += baq[new_i] * baq[new_j]; + } + double fq = prefactor * std::pow(4 * sum_baq_2 + 2 * sum_baq, 0.5 * qexpo); + + return fq; +} + +double cal_carrier(const UnitCell& ucell, + const std::vector>& kvec_c, + const int& qdiv, + const double& qdense, + const int& niter, + const double& eps, + const int& a_rate) +{ + ModuleBase::TITLE("Singular_Value", "cal_carrier"); + ModuleBase::timer::tick("Singular_Value", "cal_carrier"); + + std::vector> avec = {ucell.a1, ucell.a2, ucell.a3}; + std::vector> bvec; + bvec.resize(3); + bvec[0].x = ucell.G.e11; + bvec[0].y = ucell.G.e12; + bvec[0].z = ucell.G.e13; + + bvec[1].x = ucell.G.e21; + bvec[1].y = ucell.G.e22; + bvec[1].z = ucell.G.e23; + + bvec[2].x = ucell.G.e31; + bvec[2].y = ucell.G.e32; + bvec[2].z = ucell.G.e33; + + std::array nq_arr; + const double qdense_tpiba = qdense * ucell.tpiba; + std::transform(bvec.begin(), + bvec.end(), + nq_arr.begin(), + [&qdense_tpiba, &a_rate](ModuleBase::Vector3& vec) -> int { + int index = static_cast(vec.norm() * qdense_tpiba); + return index ? index - index % a_rate : a_rate; + }); + const T_cal_fq_type func_cal_fq_carrier + = std::bind(&fq_carrier, ucell.tpiba, std::placeholders::_1, qdiv, avec, bvec); + + double val = solve_chi(ucell.G, kvec_c, func_cal_fq_carrier, nq_arr, niter, eps, a_rate); + ModuleBase::timer::tick("Singular_Value", "cal_carrier"); + return val; +} + +double fq_massidda(const double& tpiba, + Gaussian_Abfs& gaussian_abfs, + const int& qdiv, + const double& lambda, + const int& lmax) +{ + const size_t ik = 0; + const double qexpo = -abs(qdiv); + const bool exclude_Gamma = true; + const ModuleBase::Vector3 tau(0, 0, 0); + + auto lattice_sum = gaussian_abfs.get_lattice_sum(tpiba, ik, qexpo, lambda, exclude_Gamma, lmax, tau); + assert(lattice_sum[0].imag() < 1e-10); + double fq = lattice_sum[0].real() * std::sqrt(ModuleBase::FOUR_PI); + + return fq; +} + +double cal_massidda(const UnitCell& ucell, + const std::array& nmp, + const int& qdiv, + const double& start_lambda, + const int& niter, + const double& eps) +{ + ModuleBase::TITLE("Singular_Value", "cal_massidda"); + ModuleBase::timer::tick("Singular_Value", "cal_massidda"); + + ModuleBase::Matrix3 bvec; + bvec.e11 = ucell.G.e11 / nmp[0]; + bvec.e12 = ucell.G.e12 / nmp[0]; + bvec.e13 = ucell.G.e13 / nmp[0]; + + bvec.e21 = ucell.G.e21 / nmp[1]; + bvec.e22 = ucell.G.e22 / nmp[1]; + bvec.e23 = ucell.G.e23 / nmp[1]; + + bvec.e31 = ucell.G.e31 / nmp[2]; + bvec.e32 = ucell.G.e32 / nmp[2]; + bvec.e33 = ucell.G.e33 / nmp[2]; + + const int nks = nmp[0] * nmp[1] * nmp[2]; + const std::vector> qvec(1, ModuleBase::Vector3{0, 0, 0}); + const int lmax = 0; + + auto cal_chi = [&qdiv, &bvec, &nks, &qvec, &lmax, &ucell](const double& lambda) { + Gaussian_Abfs gaussian_abfs; + const double exponent = 1 / lambda; + gaussian_abfs.init(ucell, lmax, qvec, bvec, exponent); + const T_cal_fq_type_no func_cal_fq_massidda + = std::bind(&fq_massidda, ucell.tpiba, gaussian_abfs, qdiv, lambda, lmax); + double prefactor + = ModuleBase::TWO_PI * std::pow(lambda, -1.0 / qdiv) * ucell.omega / std::pow(ModuleBase::TWO_PI, 3); + double fq_int; + if (qdiv == 2) + fq_int = prefactor * std::sqrt(ModuleBase::PI); + else if (qdiv == 1) + fq_int = prefactor; + else + ModuleBase::WARNING_QUIT("Singular_Value::cal_massidda", "Type 1 fq only supports qdiv=1 or qdiv=2!"); + return solve_chi(nks, func_cal_fq_massidda, fq_int); + }; + + int tot_iter = 0; + double val_extra_old = 0.5 * std::numeric_limits::max(); + double lammda_old = start_lambda; + double val_old = cal_chi(lammda_old); + double val_extra; + for (size_t iter = 0; iter != niter; ++iter) + { + double lammda_new = lammda_old * 0.5; + double val_new = cal_chi(lammda_new); + double dval = (val_new - val_old) / (lammda_new - lammda_old); + val_extra = val_new + dval * (0.0 - lammda_new); + if (std::abs(val_extra - val_extra_old) < eps) + break; + lammda_old = lammda_new; + val_old = val_new; + val_extra_old = val_extra; + tot_iter += 1; + } + + if (tot_iter == niter) + ModuleBase::WARNING_QUIT("Singular_Value::cal_massidda", "not converged!"); + + ModuleBase::timer::tick("Singular_Value", "cal_massidda"); + return val_extra; +} + +double Iter_Integral(const ModuleBase::Matrix3& G, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate) +{ + bool any_negative = std::any_of(nq_arr.begin(), nq_arr.end(), [](int i) { return i < 0; }); + bool any_nthree = std::any_of(nq_arr.begin(), nq_arr.end(), [&a_rate](int i) { return i % a_rate != 0; }); + if (any_negative || any_nthree) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", + "The elements of `nq_arr` should be " + "non-negative and multiples of a_rate!"); + bool all_zero = std::all_of(nq_arr.begin(), nq_arr.end(), [](int i) { return i == 0; }); + if (all_zero) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", + "At least one element of `nq_arr` should be non-zero!"); + + const int nqs = std::accumulate(nq_arr.begin(), nq_arr.end(), 1, [](int a, int b) { return a * (2 * b + 1); }); + std::array qstep{}; + std::array nq_arr_in{}; + int ndim = 0; + for (size_t i = 0; i != 3; ++i) + { + if (nq_arr[i] != 0) + { + qstep[i] = 1.0 / (2 * nq_arr[i] + 1); + ndim += 1; + } + nq_arr_in[i] = static_cast(nq_arr[i] / a_rate); + } + + double integ = 0.0; + int tot_iter = 0; + for (size_t iter = 0; iter != niter; ++iter) + { + double integ_iter = 0.0; + for (int ig1 = -nq_arr[0]; ig1 != nq_arr[0] + 1; ++ig1) + for (int ig2 = -nq_arr[1]; ig2 != nq_arr[1] + 1; ++ig2) + for (int ig3 = -nq_arr[2]; ig3 != nq_arr[2] + 1; ++ig3) + { + if (std::abs(ig1) <= nq_arr_in[0] && std::abs(ig2) <= nq_arr_in[1] && std::abs(ig3) <= nq_arr_in[2]) + continue; + ModuleBase::Vector3 qvec; // direct + qvec.x = qstep[0] * ig1; + qvec.y = qstep[1] * ig2; + qvec.z = qstep[2] * ig3; + integ_iter += func_cal_fq(qvec * G); + } + integ_iter /= nqs * pow(a_rate, ndim * iter); // Each iteration reduces dq by a + // multiple of a_rate + integ += integ_iter; + if (iter != 0 && integ_iter < eps) + break; + std::for_each(qstep.begin(), qstep.end(), [&a_rate](double& qs) { qs /= a_rate; }); + tot_iter += 1; + } + + if (tot_iter == niter) + ModuleBase::WARNING_QUIT("Singular_Value::Iter_Integral", "not converged!"); + + return integ; +} +} // namespace Singular_Value + +#endif \ No newline at end of file diff --git a/source/source_lcao/module_ri/singular_value.h b/source/source_lcao/module_ri/singular_value.h new file mode 100644 index 0000000000..8318b80727 --- /dev/null +++ b/source/source_lcao/module_ri/singular_value.h @@ -0,0 +1,80 @@ +//======================= +// AUTHOR : jiyy +// DATE : 2024-01-10 +//======================= + +#ifndef AUXILIARY_FUNC_H +#define AUXILIARY_FUNC_H + +#include "gaussian_abfs.h" +//#include "source_basis/module_pw/pw_basis_k.h" +#include "source_cell/klist.h" + +#include +#include + +namespace Singular_Value +{ +/** + * @brief Calculating correction of Coulomb singularity + * + carrier, // Phys. Rev. B, 75:205126, May 2007. + massidda, // Phys. Rev. B 48, 5058. August 1993. + */ + +using T_cal_fq_type = std::function& gk)>; +using T_cal_fq_type_no = std::function; + +double cal_carrier(const UnitCell& ucell, + const std::vector>& kvec_c, + const int& qdiv, + const double& qdense, + const int& niter, + const double& eps, + const int& a_rate); +double cal_massidda(const UnitCell& ucell, + const std::array& nmp, + const int& qdiv, + const double& start_lambda, + const int& niter, + const double& eps); + +double solve_chi(const ModuleBase::Matrix3& G, + const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate); +double solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int); +double solve_chi(const int& nks, const T_cal_fq_type_no& func_cal_fq, const double& fq_int); +double sum_for_solve_chi(const std::vector>& kvec_c, + const T_cal_fq_type& func_cal_fq, + const double& fq_int); +double Iter_Integral(const ModuleBase::Matrix3& G, + const T_cal_fq_type& func_cal_fq, + const std::array& nq_arr, + const int& niter, + const double& eps, + const int& a_rate); + +// TODO: lower dimension please see PHYSICAL REVIEW B 87, 165122 (2013) + +// qdiv=2 i.e. q^{-2} for 3D; +// qdiv=1 i.e. q^{-1} for 2D. +double fq_carrier(const double& tpiba, + const ModuleBase::Vector3& qvec, + const int& qdiv, + std::vector>& avec, + std::vector>& bvec); +// gamma: chosen as the radius of sphere which has the same volume as the Brillouin zone. +double fq_massidda(const double& tpiba, + Gaussian_Abfs& gaussian_abfs, + const int& qdiv, + const double& lambda, + const int& lmax); +}; // namespace Singular_Value + +#endif \ No newline at end of file diff --git a/source/source_lcao/spar_hsr.cpp b/source/source_lcao/spar_hsr.cpp index c7e26791d4..2c52a7c25a 100644 --- a/source/source_lcao/spar_hsr.cpp +++ b/source/source_lcao/spar_hsr.cpp @@ -116,7 +116,10 @@ void sparse_format::cal_HSR(const UnitCell& ucell, HS_Arrays.HR_sparse[current_spin]); } - sparse_format::cal_HContainer(pv, sparse_thr, *(p_ham_lcao->getSR()), HS_Arrays.SR_sparse); + if (HS_Arrays.SR_sparse.empty()) + { + sparse_format::cal_HContainer(pv, sparse_thr, *(p_ham_lcao->getSR()), HS_Arrays.SR_sparse); + } } else if (nspin == 4) { diff --git a/tests/08_EXX/53_GO_LR_HF/result.ref b/tests/08_EXX/53_GO_LR_HF/result.ref index fbbdd2213e..4f161b0cd1 100644 --- a/tests/08_EXX/53_GO_LR_HF/result.ref +++ b/tests/08_EXX/53_GO_LR_HF/result.ref @@ -1,2 +1,2 @@ -totexcitationenergyref 6.050430 +totexcitationenergyref 5.646360 totaltimeref 3.13 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/INPUT b/tests/08_EXX/56_GO_RPA_OUTPUT/INPUT new file mode 100644 index 0000000000..51530fa9a5 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/INPUT @@ -0,0 +1,28 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation scf +ntype 2 +nbands 6 +symmetry -1 +nspin 1 +gamma_only 1 +ecutwfc 10 +scf_thr 1e-7 +scf_nmax 30 +basis_type lcao +ks_solver genelpa +smearing_method gaussian +smearing_sigma 0.02 +mixing_type pulay +mixing_beta 0.4 +mixing_gg0 0 +dft_functional pbe +rpa 1 +exx_real_number 1 +exx_separate_loop 1 +exx_pca_threshold 1e-2 +exx_singularity_correction massidda +exx_ccp_rmesh_times 1 +rpa_ccp_rmesh_times 1 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/KPT b/tests/08_EXX/56_GO_RPA_OUTPUT/KPT new file mode 100644 index 0000000000..c289c0158a --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/README b/tests/08_EXX/56_GO_RPA_OUTPUT/README new file mode 100644 index 0000000000..b8f965905a --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/README @@ -0,0 +1 @@ +Check molecular RPA output files (`Cs_*`, `coulomb_*`) for a gamma-only H2O case. diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/STRU b/tests/08_EXX/56_GO_RPA_OUTPUT/STRU new file mode 100644 index 0000000000..3834ebc542 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.0.upf +O 15.9994 O_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_1s.orb +O_gga_6au_60Ry_1s1p.orb + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +6 0 0 +0 6 0 +0 0 6 + +ATOMIC_POSITIONS +Cartesian + +H +0 +2 +0.00 0.00 0.00 0 0 0 +0.01 0.02 1.97 0 0 0 +O +0 +1 +0.03 0.04 1.00 0 0 0 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_0.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_0.txt new file mode 100644 index 0000000000..2db4f36ee5 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_0.txt @@ -0,0 +1,13 @@ +3 0 +1 1 0 0 0 1 +1 1 + 0.131232579522441 +1 2 0 0 0 1 +1 1 + 0.085839658714776 +2 1 0 0 0 1 +1 1 + 0.085839658714776 +2 2 0 0 0 1 +1 1 + 0.131232579522441 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_1.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_1.txt new file mode 100644 index 0000000000..73d4a23572 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_1.txt @@ -0,0 +1,13 @@ +3 0 +1 3 0 0 0 1 +4 1 + 0.071828820970427 + -0.093392212395813 + 0.002859377783334 + 0.003812452714418 +2 3 0 0 0 1 +4 1 + 0.072578340779829 + 0.094241752009945 + 0.001979236975949 + 0.001979236975949 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_2.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_2.txt new file mode 100644 index 0000000000..e54530385a --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_2.txt @@ -0,0 +1,77 @@ +3 0 +3 1 0 0 0 4 +1 9 + -0.141076631626672 + 0.035240759976045 + -0.001059213386482 + -0.001412300405328 + 0.004076646674028 + -0.000217999162555 + -0.000290675991045 + -0.000001262542917 + 0.000008748673428 + 0.005426473978785 + -0.152453606697773 + -0.001016707071255 + -0.001355603037758 + -0.043130672104439 + 0.000395874118208 + 0.000527920448361 + -0.000017079437529 + 0.000057774294099 + -0.000169117011465 + -0.001016707071255 + -0.184488807258768 + 0.000040496664870 + -0.001912115605594 + -0.062475753559989 + 0.000057774294099 + 0.001866091060124 + 0.002457013993044 + -0.000225515829357 + -0.001355603037758 + 0.000040496664870 + -0.184464485634374 + -0.002549439685871 + 0.000057774294099 + -0.062441594684932 + -0.002486665522078 + 0.001841664436918 +3 2 0 0 0 4 +1 9 + -0.142632640212681 + -0.034805828541620 + -0.000718409036949 + -0.000718409036949 + 0.003756283969815 + 0.000139723747342 + 0.000139723747342 + 0.000000000000000 + 0.000002892414687 + -0.003740218059487 + -0.154605032786089 + 0.000714935190661 + 0.000714935190661 + 0.043383879530571 + 0.000279739741049 + 0.000279739741049 + -0.000000000000000 + -0.000020373120388 + -0.000080381251333 + 0.000714935190661 + -0.187597031462626 + 0.000014685196412 + -0.001313083040670 + 0.062604936433988 + -0.000020373120388 + 0.001284667973509 + 0.001269398308537 + -0.000080381251333 + 0.000714935190661 + 0.000014685196412 + -0.187597031462626 + -0.001313083040670 + -0.000020373120388 + 0.062604936433988 + -0.001284667973509 + 0.001269398308537 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_3.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_3.txt new file mode 100644 index 0000000000..03cf29ca79 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refCs_data_3.txt @@ -0,0 +1,147 @@ +3 0 +3 3 0 0 0 4 +4 9 + -0.130230385674080 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + -0.120924760484113 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.120924760484113 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.120924760484113 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.129375885076889 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.119626713647259 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.106104918276664 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.129375885076889 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.119626713647259 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.053052459138332 + 0.000000000000000 + 0.000000000000000 + 0.091889554694063 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.129375885076889 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + -0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.000000000000000 + 0.094655932702425 + -0.119626713647259 + 0.000000000000000 + -0.000000000000000 + -0.000000000000000 + -0.053052459138332 + 0.000000000000000 + 0.000000000000000 + -0.091889554694063 + 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_0.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_0.txt new file mode 100644 index 0000000000..7f2228e881 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_0.txt @@ -0,0 +1,10 @@ +1 +11 1 1 1 1 +1 1 + 13.285009387204683 0.000000000000000 +11 1 1 2 2 +1 1.000000000000000 + 9.640320998214268 0.000000000000000 +11 2 2 2 2 +1 1.000000000000000 + 13.285009387204683 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_1.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_1.txt new file mode 100644 index 0000000000..460bc08a6a --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_1.txt @@ -0,0 +1,23 @@ +1 +11 1 1 3 11 +1 1 + -11.305881731978072 0.000000000000000 + 1.955362539064553 0.000000000000000 + -0.065422209334954 0.000000000000000 + -0.087224217769988 0.000000000000000 + 0.764259396950252 0.000000000000000 + -0.025769258959699 0.000000000000000 + -0.034357970440527 0.000000000000000 + -0.000459495435903 0.000000000000000 + 0.001081567245810 0.000000000000000 +11 2 2 3 11 +1 1.000000000000000 + -11.384036470065221 0.000000000000000 + -1.950200164706788 0.000000000000000 + -0.044455481805141 0.000000000000000 + -0.044455481805141 0.000000000000000 + 0.740494017499832 0.000000000000000 + 0.017388036545777 0.000000000000000 + 0.017388036545777 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000374542079762 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_2.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_2.txt new file mode 100644 index 0000000000..d00491fd7e --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_2.txt @@ -0,0 +1 @@ +1 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_3.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_3.txt new file mode 100644 index 0000000000..d9a5738301 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_cut_3.txt @@ -0,0 +1,84 @@ +1 +11 3 11 3 11 +1 1 + 12.517963842520448 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 2.571279095110130 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 2.571279095110130 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 2.571279095110130 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 1.286487924909752 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 1.050599539030915 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 1.050599539030915 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 1.286487924909752 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 1.050599539030915 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_0.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_0.txt new file mode 100644 index 0000000000..b2e57b8df9 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_0.txt @@ -0,0 +1,10 @@ +1 +11 1 1 1 1 +1 1 + 12.804597578519097 0.000000000000000 +11 1 1 2 2 +1 1.000000000000000 + 9.013593005979113 0.000000000000000 +11 2 2 2 2 +1 1.000000000000000 + 12.804597578519097 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_1.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_1.txt new file mode 100644 index 0000000000..f7f9395787 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_1.txt @@ -0,0 +1,23 @@ +1 +11 1 1 3 11 +1 1 + -10.938562529210184 0.000000000000000 + 1.985189593322613 0.000000000000000 + -0.060920254766777 0.000000000000000 + -0.081225860637984 0.000000000000000 + 0.635713414457716 0.000000000000000 + -0.030028606717280 0.000000000000000 + -0.040037987442468 0.000000000000000 + -0.000384724861473 0.000000000000000 + 0.001209798262051 0.000000000000000 +11 2 2 3 11 +1 1.000000000000000 + -11.017679370352148 0.000000000000000 + -1.974811355325449 0.000000000000000 + -0.041573703097393 0.000000000000000 + -0.041573703097393 0.000000000000000 + 0.618655881552475 0.000000000000000 + 0.020135312548884 0.000000000000000 + 0.020135312548884 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000417869626873 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_2.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_2.txt new file mode 100644 index 0000000000..d00491fd7e --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_2.txt @@ -0,0 +1 @@ +1 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_3.txt b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_3.txt new file mode 100644 index 0000000000..02000eccb4 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/refcoulomb_mat_3.txt @@ -0,0 +1,84 @@ +1 +11 3 11 3 11 +1 1 + 12.241290333503347 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 2.678419405227881 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 2.678419405227881 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 2.678419405227881 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 1.163785153425166 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 1.114874984917156 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 1.114874984917156 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 1.163785153425166 0.000000000000000 + 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 + 1.114874984917156 0.000000000000000 diff --git a/tests/08_EXX/56_GO_RPA_OUTPUT/result.ref b/tests/08_EXX/56_GO_RPA_OUTPUT/result.ref new file mode 100644 index 0000000000..1314357930 --- /dev/null +++ b/tests/08_EXX/56_GO_RPA_OUTPUT/result.ref @@ -0,0 +1,16 @@ +etotref -422.0200274432613 +etotperatomref -140.6733424811 +Etot_without_rpa -15.238164146732807 +CompareRPA_Cs_data_0_txt_pass 0 +CompareRPA_Cs_data_1_txt_pass 0 +CompareRPA_Cs_data_2_txt_pass 0 +CompareRPA_Cs_data_3_txt_pass 0 +CompareRPA_coulomb_cut_0_txt_pass 0 +CompareRPA_coulomb_cut_1_txt_pass 0 +CompareRPA_coulomb_cut_2_txt_pass 0 +CompareRPA_coulomb_cut_3_txt_pass 0 +CompareRPA_coulomb_mat_0_txt_pass 0 +CompareRPA_coulomb_mat_1_txt_pass 0 +CompareRPA_coulomb_mat_2_txt_pass 0 +CompareRPA_coulomb_mat_3_txt_pass 0 +totaltimeref 1.28 diff --git a/tests/08_EXX/57_KP_RPA_SHRINK/INPUT b/tests/08_EXX/57_KP_RPA_SHRINK/INPUT new file mode 100644 index 0000000000..1eab9983b4 --- /dev/null +++ b/tests/08_EXX/57_KP_RPA_SHRINK/INPUT @@ -0,0 +1,23 @@ +INPUT_PARAMETERS +suffix autotest +pseudo_dir ../../PP_ORB +orbital_dir ../../PP_ORB +calculation scf +ntype 2 +nbands 18 +ecutwfc 80 +smearing_method gaussian +smearing_sigma 1e-4 +basis_type lcao +ks_solver genelpa +dft_functional pbe +rpa 1 +symmetry -1 +exx_separate_loop 1 +exx_pca_threshold 1e-3 +shrink_abfs_pca_thr 1e-1 +shrink_lu_inv_thr 1e-3 +exx_singularity_correction massidda +exx_ccp_rmesh_times 1 +rpa_ccp_rmesh_times 1 +exx_real_number 1 diff --git a/tests/08_EXX/57_KP_RPA_SHRINK/KPT b/tests/08_EXX/57_KP_RPA_SHRINK/KPT new file mode 100644 index 0000000000..a427751e52 --- /dev/null +++ b/tests/08_EXX/57_KP_RPA_SHRINK/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 2 0 0 0 diff --git a/tests/08_EXX/57_KP_RPA_SHRINK/README b/tests/08_EXX/57_KP_RPA_SHRINK/README new file mode 100644 index 0000000000..09538720c5 --- /dev/null +++ b/tests/08_EXX/57_KP_RPA_SHRINK/README @@ -0,0 +1 @@ +Check k-point shrink RPA output files (`shrink_sinvS_*`, `Cs_*`, `coulomb_*`) for an AlAs `1x1x2` case. diff --git a/tests/08_EXX/57_KP_RPA_SHRINK/STRU b/tests/08_EXX/57_KP_RPA_SHRINK/STRU new file mode 100644 index 0000000000..45a9bcdab6 --- /dev/null +++ b/tests/08_EXX/57_KP_RPA_SHRINK/STRU @@ -0,0 +1,28 @@ +ATOMIC_SPECIES +Al 26.9815385 Al_ONCV_PBE-1.0.upf +As 74.921595 As_ONCV_PBE-1.0.upf + +NUMERICAL_ORBITAL +Al_gga_8au_100Ry_4s4p1d.orb +As_gga_8au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +0.000000 2.827500 2.827500 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-4.712835875512912e-21 +3.696696634029175e-18 -1.383629912082664e-31 +3.024585248055656e-16 3.374007329233002e-32 +-3.461747422463073e-16 1.211385484737074e-31 +-1.963845888209095e-16 -3.809654939602548e-32 +-6.603031656035574e-17 2.694394578497923e-32 +9.013574053264549e-17 -1.708367569146086e-31 +-1.036086465916724e-16 -6.172379776845733e-32 +-1.118841083978684e-17 -7.128801563659700e-34 +1.000000000000000e+00 -2.684366981061438e-33 diff --git a/tests/08_EXX/57_KP_RPA_SHRINK/result.ref b/tests/08_EXX/57_KP_RPA_SHRINK/result.ref new file mode 100644 index 0000000000..911494e393 --- /dev/null +++ b/tests/08_EXX/57_KP_RPA_SHRINK/result.ref @@ -0,0 +1,24 @@ +etotref -2047.46379508775 +etotperatomref -1023.7318975439 +Etot_without_rpa -74.780414014078389 +CompareRPA_Cs_data_0_txt_pass 0 +CompareRPA_Cs_data_1_txt_pass 0 +CompareRPA_Cs_data_2_txt_pass 0 +CompareRPA_Cs_data_3_txt_pass 0 +CompareRPA_Cs_shrinked_data_0_txt_pass 0 +CompareRPA_Cs_shrinked_data_1_txt_pass 0 +CompareRPA_Cs_shrinked_data_2_txt_pass 0 +CompareRPA_Cs_shrinked_data_3_txt_pass 0 +CompareRPA_coulomb_cut_0_txt_pass 0 +CompareRPA_coulomb_cut_1_txt_pass 0 +CompareRPA_coulomb_cut_2_txt_pass 0 +CompareRPA_coulomb_cut_3_txt_pass 0 +CompareRPA_coulomb_mat_0_txt_pass 0 +CompareRPA_coulomb_mat_1_txt_pass 0 +CompareRPA_coulomb_mat_2_txt_pass 0 +CompareRPA_coulomb_mat_3_txt_pass 0 +CompareRPA_shrink_sinvS_0_txt_pass 0 +CompareRPA_shrink_sinvS_1_txt_pass 0 +CompareRPA_shrink_sinvS_2_txt_pass 0 +CompareRPA_shrink_sinvS_3_txt_pass 0 +totaltimeref 228.38 diff --git a/tests/08_EXX/CASES_CPU.txt b/tests/08_EXX/CASES_CPU.txt index 25b08a8e85..5b29448a47 100644 --- a/tests/08_EXX/CASES_CPU.txt +++ b/tests/08_EXX/CASES_CPU.txt @@ -16,3 +16,5 @@ 53_GO_LR_HF 54_GO_ULR_HF 55_KP_LR +56_GO_RPA_OUTPUT +57_KP_RPA_SHRINK diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh index d339421fd9..dc466a096f 100755 --- a/tests/integrate/Autotest.sh +++ b/tests/integrate/Autotest.sh @@ -282,7 +282,7 @@ for dir in $testdir; do check_out result.out $my_threshold $my_force_threshold $my_stress_threshold $my_fatal_threshold fi else - ../tools/catch_properties.sh result.ref + bash -e ../../integrate/tools/catch_properties.sh result.ref fi fi diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh index 51c8a17b51..1e23b627bc 100755 --- a/tests/integrate/tools/catch_properties.sh +++ b/tests/integrate/tools/catch_properties.sh @@ -34,6 +34,29 @@ get_input_key_value(){ } +sanitize_result_key(){ + echo "$1" | sed 's/[^A-Za-z0-9_]/_/g' +} + + +record_compare_result(){ + result_file=$1 + result_key=$2 + ref_file=$3 + cal_file=$4 + accuracy=${5:-8} + use_abs=${6:-0} + + if [ ! -f "$ref_file" ] || [ ! -f "$cal_file" ]; then + echo "$result_key 1" >> "$result_file" + return + fi + + python3 $COMPARE_SCRIPT "$ref_file" "$cal_file" "$accuracy" -abs "$use_abs" + echo "$result_key $?" >> "$result_file" +} + + file=$1 #echo $1 @@ -639,9 +662,18 @@ fi if ! test -z "$run_rpa" && [ $run_rpa == 1 ]; then Etot_without_rpa=`grep Etot_without_rpa log.txt | awk 'BEGIN{FS=":"} {print $2}' ` echo "Etot_without_rpa $Etot_without_rpa" >> $1 - onref=refcoulomb_mat_0.txt - oncal=coulomb_mat_0.txt - python3 $COMPARE_SCRIPT $onref $oncal 8 + shopt -s nullglob + rpa_ref_files=(refcoulomb_*.txt refCs_*.txt refshrink_sinvS_*.txt) + if [ ${#rpa_ref_files[@]} -gt 0 ]; then + IFS=$'\n' rpa_ref_files=($(printf '%s\n' "${rpa_ref_files[@]}" | LC_ALL=C sort)) + unset IFS + for onref in "${rpa_ref_files[@]}"; do + oncal=${onref#ref} + compare_key="CompareRPA_$(sanitize_result_key "$oncal")_pass" + record_compare_result "$1" "$compare_key" "$onref" "$oncal" 8 1 + done + fi + shopt -u nullglob fi #--------------------------------------------