From 788aa9c4ad51f708ed106831abf2b9415eb05211 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Mon, 1 Dec 2025 19:56:36 +0800 Subject: [PATCH 1/4] Feature: support `init_chg dm` --- source/source_esolver/esolver_ks_lcao.cpp | 31 +++- source/source_io/read_input_item_system.cpp | 2 +- .../module_hcontainer/CMakeLists.txt | 1 + .../module_hcontainer/read_hcontainer.cpp | 160 ++++++++++++++++++ .../module_hcontainer/read_hcontainer.h | 47 +++++ source/source_lcao/rho_tau_lcao.cpp | 5 +- source/source_lcao/rho_tau_lcao.h | 3 +- 7 files changed, 244 insertions(+), 5 deletions(-) create mode 100644 source/source_lcao/module_hcontainer/read_hcontainer.cpp create mode 100644 source/source_lcao/module_hcontainer/read_hcontainer.h diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 3a46d3b505..27684779be 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -8,6 +8,8 @@ #include "source_estate/elecstate_lcao.h" #include "source_lcao/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" +#include "source_lcao/module_hcontainer/read_hcontainer.h" +//#include "source_lcao/module_hcontainer/output_hcontainer.h" #ifdef __EXX #include "../source_lcao/module_ri/exx_opt_orb.h" #endif @@ -75,6 +77,29 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa LCAO_domain::set_psi_occ_dm_chg(this->kv, this->psi, this->pv, this->pelec, this->dmat, this->chr, inp); + if(inp.init_chg == "dm") + { + //! 4.1) init density matrix from file + std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; + hamilt::HContainer* dm_container = new hamilt::HContainer(&this->pv); + this->dmat.dm->init_DMR(dm_container[0]); + hamilt::Read_HContainer reader_dm( + this->dmat.dm->get_DMR_vector()[0], + dmfile, + PARAM.globalv.nlocal, + &ucell + ); + reader_dm.read(); + //for test , print dm again + /*std::ofstream file("dmrs1_nao_out.csr"); + std::ostream& os = file; + hamilt::Output_HContainer output_dm( + dm_container, + os + ); + output_dm.write();*/ + delete dm_container; + } LCAO_domain::set_pot(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod, this->pelec, this->orb_, this->pv, this->locpp, this->dftu, @@ -161,6 +186,10 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp); // 12) init_scf, should be before_scf? mohan add 2025-03-10 + if(PARAM.inp.init_chg == "dm") + { + LCAO_domain::dm2rho(this->dmat.dm->get_DMR_vector(), PARAM.inp.nspin, this->pelec->charge, true); + } this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); // 13) initalize DM(R), which has the same size with Hamiltonian(R) @@ -169,7 +198,7 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) { ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist"); } - this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); + if(PARAM.inp.init_chg != "dm") this->dmat.dm->init_DMR(*hamilt_lcao->getHR()); #ifdef __MLALGO // 14) initialize DM2(R) of DeePKS, the DM2(R) is different from DM(R) diff --git a/source/source_io/read_input_item_system.cpp b/source/source_io/read_input_item_system.cpp index ba3398b13a..d1251bc5e4 100644 --- a/source/source_io/read_input_item_system.cpp +++ b/source/source_io/read_input_item_system.cpp @@ -552,7 +552,7 @@ void ReadInput::item_system() } }; item.check_value = [](const Input_Item& item, const Parameter& para) { - const std::vector init_chgs = {"atomic", "file", "wfc", "auto"}; + const std::vector init_chgs = {"atomic", "file", "wfc", "auto", "dm"}; if (std::find(init_chgs.begin(), init_chgs.end(), para.input.init_chg) == init_chgs.end()) { const std::string warningstr = nofound_str(init_chgs, "init_chg"); diff --git a/source/source_lcao/module_hcontainer/CMakeLists.txt b/source/source_lcao/module_hcontainer/CMakeLists.txt index 65db746a84..7082861c27 100644 --- a/source/source_lcao/module_hcontainer/CMakeLists.txt +++ b/source/source_lcao/module_hcontainer/CMakeLists.txt @@ -5,6 +5,7 @@ list(APPEND objects atom_pair.cpp hcontainer.cpp output_hcontainer.cpp + read_hcontainer.cpp func_folding.cpp transfer.cpp func_transfer.cpp diff --git a/source/source_lcao/module_hcontainer/read_hcontainer.cpp b/source/source_lcao/module_hcontainer/read_hcontainer.cpp new file mode 100644 index 0000000000..f64b368a3f --- /dev/null +++ b/source/source_lcao/module_hcontainer/read_hcontainer.cpp @@ -0,0 +1,160 @@ +#include "read_hcontainer.h" + +#include "source_io/sparse_matrix.h" +#include "source_io/csr_reader.h" +#include "hcontainer_funcs.h" + +#include + +namespace hamilt +{ + +/** + * @brief Constructor of Read_HContainer + * @attention ifs should be open outside of this interface + */ +template +Read_HContainer::Read_HContainer(hamilt::HContainer* hcontainer, + const std::string& filename, + const int nlocal, + const UnitCell* ucell) + : _hcontainer(hcontainer), _filename(filename), _nlocal(nlocal), _ucell(ucell) +{ +} + +template +void Read_HContainer::read() +{ + // build atom index of col and row + std::vector atom_index_row; + std::vector atom_index_col; + int natom = this->_ucell->nat; + Parallel_Orbitals pv_serial; + pv_serial.set_serial(this->_nlocal, this->_nlocal); + pv_serial.set_atomic_trace(this->_ucell->get_iat2iwt(), this->_ucell->nat, this->_nlocal); + for (int iat = 0; iat < natom; ++iat) + { + int row_size = pv_serial.get_row_size(iat); + int col_size = pv_serial.get_col_size(iat); + for (int i = 0; i < row_size; ++i) + { + atom_index_row.push_back(iat); + } + for (int j = 0; j < col_size; ++j) + { + atom_index_col.push_back(iat); + } + } + // + hamilt::HContainer hcontainer_serial(&pv_serial); + + if(GlobalV::MY_RANK == 0) + { + ModuleIO::csrFileReader csr(this->_filename); + int step = csr.getStep(); + int matrix_dimension = csr.getMatrixDimension(); + int r_number = csr.getNumberOfR(); + + //construct serial hcontainer firstly + // prepare atom index mapping from csr row/col to atom index + for (int i = 0; i < r_number; i++) + { + std::vector RCoord = csr.getRCoordinate(i); + ModuleIO::SparseMatrix sparse_matrix = csr.getMatrix(i); + for (const auto& element: sparse_matrix.getElements()) + { + int row = element.first.first; + int col = element.first.second; + T value = element.second; + + + //insert into hcontainer + int atom_i = atom_index_row[row]; + int atom_j = atom_index_col[col]; + auto* ij_pair = hcontainer_serial.find_pair(atom_i, atom_j); + if(ij_pair == nullptr) + { + //insert new pair + hamilt::AtomPair new_pair(atom_i, atom_j, RCoord[0], RCoord[1], RCoord[2], &pv_serial); + hcontainer_serial.insert_pair(new_pair); + } + else + { + if(ij_pair->find_R(RCoord[0], RCoord[1], RCoord[2]) == -1) + { + //insert new R + hamilt::AtomPair new_pair(atom_i, atom_j, RCoord[0], RCoord[1], RCoord[2], &pv_serial); + hcontainer_serial.insert_pair(new_pair); + } + } + } + } + hcontainer_serial.allocate(nullptr, true); + // second loop, add values into hcontainer + for (int i = 0; i < r_number; i++) + { + std::vector RCoord = csr.getRCoordinate(i); + ModuleIO::SparseMatrix sparse_matrix = csr.getMatrix(i); + for (const auto& element: sparse_matrix.getElements()) + { + int row = element.first.first; + int col = element.first.second; + T value = element.second; + + //insert into hcontainer + int atom_i = atom_index_row[row]; + int atom_j = atom_index_col[col]; + auto* matrix = hcontainer_serial.find_matrix(atom_i, atom_j, RCoord[0], RCoord[1], RCoord[2]); + matrix->add_element(row - pv_serial.atom_begin_row[atom_i], + col - pv_serial.atom_begin_col[atom_j], + value); + } + } +} + // thirdly, distribute hcontainer_serial to parallel hcontainer + // send s from serial_rank to all ranks + int my_rank, size; + MPI_Comm_rank(MPI_COMM_WORLD, &my_rank); + MPI_Comm_size(MPI_COMM_WORLD, &size); + std::vector para_ijrs; + if (my_rank == 0) + { + para_ijrs = hcontainer_serial.get_ijr_info(); + this->_hcontainer->insert_ijrs(¶_ijrs); + this->_hcontainer->allocate(); + } + if (my_rank != 0) + { + std::vector tmp_ijrs; + MPI_Status status; + long tmp_size = 0; + MPI_Recv(&tmp_size, 1, MPI_LONG, 0, 0, MPI_COMM_WORLD, &status); + tmp_ijrs.resize(tmp_size); + MPI_Recv(tmp_ijrs.data(), + tmp_ijrs.size(), + MPI_INT, + 0, + 1, + MPI_COMM_WORLD, + &status); + this->_hcontainer->insert_ijrs(&tmp_ijrs); + this->_hcontainer->allocate(); + } + else + { + for (int i = 1; i < size; ++i) + { + long tmp_size = para_ijrs.size(); + MPI_Send(&tmp_size, 1, MPI_LONG, i, 0, MPI_COMM_WORLD); + MPI_Send(para_ijrs.data(), para_ijrs.size(), MPI_INT, i, 1, MPI_COMM_WORLD); + } + } + // gather values from serial_rank to Parallels + transferSerial2Parallels(hcontainer_serial, this->_hcontainer, 0); + +} + +template class Read_HContainer; +template class Read_HContainer>; + +} // namespace hamilt diff --git a/source/source_lcao/module_hcontainer/read_hcontainer.h b/source/source_lcao/module_hcontainer/read_hcontainer.h new file mode 100644 index 0000000000..2a0ca9d466 --- /dev/null +++ b/source/source_lcao/module_hcontainer/read_hcontainer.h @@ -0,0 +1,47 @@ +#ifndef READ_HCONTAINER_H +#define READ_HCONTAINER_H + +#include "source_lcao/module_hcontainer/hcontainer.h" +#include "source_cell/unitcell.h" + +namespace hamilt +{ + +/** + * @brief A class to read the HContainer + */ +template +class Read_HContainer +{ + public: + Read_HContainer( + hamilt::HContainer* hcontainer, + const std::string& filename, + const int nlocal, + const UnitCell* ucell + ); + // read the matrices of all R vectors to the read stream + void read(); + + /** + * read the matrix of a single R vector to the output stream + * rx_in, ry_in, rz_in: the R vector from the input + */ + void read(int rx_in, int ry_in, int rz_in); + + /** + * read the matrix of a single R vector to the output stream + * rx, ry, rz: the R vector from the HContainer + */ + void read_single_R(int rx, int ry, int rz); + + private: + hamilt::HContainer* _hcontainer; + std::string _filename; + int _nlocal; + const UnitCell* _ucell; +}; + +} // namespace hamilt + +#endif // OUTPUT_HCONTAINER_H \ No newline at end of file diff --git a/source/source_lcao/rho_tau_lcao.cpp b/source/source_lcao/rho_tau_lcao.cpp index 7477f72077..9fbeb9f1c6 100644 --- a/source/source_lcao/rho_tau_lcao.cpp +++ b/source/source_lcao/rho_tau_lcao.cpp @@ -4,7 +4,8 @@ void LCAO_domain::dm2rho(std::vector*> &dmr, const int nspin, - Charge* chr) + Charge* chr, + bool skip_normalize) { ModuleBase::TITLE("LCAO_domain", "dm2rho"); ModuleBase::timer::tick("LCAO_domain", "dm2rho"); @@ -16,7 +17,7 @@ void LCAO_domain::dm2rho(std::vector*> &dmr, ModuleGint::cal_gint_rho(dmr, nspin, chr->rho); - chr->renormalize_rho(); + if(!skip_normalize)chr->renormalize_rho(); // should be moved somewhere else, mohan 20251024 if (XC_Functional::get_ked_flag()) diff --git a/source/source_lcao/rho_tau_lcao.h b/source/source_lcao/rho_tau_lcao.h index ccedba2b70..b90d23af85 100644 --- a/source/source_lcao/rho_tau_lcao.h +++ b/source/source_lcao/rho_tau_lcao.h @@ -9,7 +9,8 @@ namespace LCAO_domain { void dm2rho(std::vector*> &dmr, const int nspin, - Charge* chr); + Charge* chr, + bool skip_normalize = false); void dm2tau(std::vector*> &dmr, const int nspin, From 9912b7128813f123a2ea520bfafecb2f0d178fff Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 2 Dec 2025 15:09:08 +0800 Subject: [PATCH 2/4] Fix: makefile and refactor --- source/Makefile.Objects | 1 + source/source_esolver/esolver_ks_lcao.cpp | 25 +++-------------- source/source_lcao/LCAO_set.cpp | 33 +++++++++++++++++++++++ source/source_lcao/LCAO_set.h | 6 +++++ 4 files changed, 44 insertions(+), 21 deletions(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 75ea579cdd..92ca48df1e 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -356,6 +356,7 @@ OBJS_HCONTAINER=base_matrix.o\ atom_pair.o\ hcontainer.o\ output_hcontainer.o\ + read_hcontainer.o\ func_folding.o\ func_transfer.o\ transfer.o\ diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 27684779be..b392f76e03 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -8,8 +8,6 @@ #include "source_estate/elecstate_lcao.h" #include "source_lcao/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" -#include "source_lcao/module_hcontainer/read_hcontainer.h" -//#include "source_lcao/module_hcontainer/output_hcontainer.h" #ifdef __EXX #include "../source_lcao/module_ri/exx_opt_orb.h" #endif @@ -77,28 +75,12 @@ void ESolver_KS_LCAO::before_all_runners(UnitCell& ucell, const Input_pa LCAO_domain::set_psi_occ_dm_chg(this->kv, this->psi, this->pv, this->pelec, this->dmat, this->chr, inp); + if(inp.init_chg == "dm") { //! 4.1) init density matrix from file std::string dmfile = PARAM.globalv.global_readin_dir + "/dmrs1_nao.csr"; - hamilt::HContainer* dm_container = new hamilt::HContainer(&this->pv); - this->dmat.dm->init_DMR(dm_container[0]); - hamilt::Read_HContainer reader_dm( - this->dmat.dm->get_DMR_vector()[0], - dmfile, - PARAM.globalv.nlocal, - &ucell - ); - reader_dm.read(); - //for test , print dm again - /*std::ofstream file("dmrs1_nao_out.csr"); - std::ostream& os = file; - hamilt::Output_HContainer output_dm( - dm_container, - os - ); - output_dm.write();*/ - delete dm_container; + LCAO_domain::init_dm_from_file(dmfile, this->dmat, ucell, &(this->pv)); } LCAO_domain::set_pot(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod, @@ -185,11 +167,12 @@ void ESolver_KS_LCAO::before_scf(UnitCell& ucell, const int istep) // 11) set xc type before the first cal of xc in pelec->init_scf, Peize Lin add 2016-12-03 this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp); - // 12) init_scf, should be before_scf? mohan add 2025-03-10 + // 12.1) if init_chg = "dm", then calculate rho from readin DMR before init_scf if(PARAM.inp.init_chg == "dm") { LCAO_domain::dm2rho(this->dmat.dm->get_DMR_vector(), PARAM.inp.nspin, this->pelec->charge, true); } + // 12.2) init_scf, should be before_scf? mohan add 2025-03-10 this->pelec->init_scf(istep, ucell, this->Pgrid, this->sf.strucFac, this->locpp.numeric, ucell.symm); // 13) initalize DM(R), which has the same size with Hamiltonian(R) diff --git a/source/source_lcao/LCAO_set.cpp b/source/source_lcao/LCAO_set.cpp index ebb296ffd2..2ca7ca52fe 100644 --- a/source/source_lcao/LCAO_set.cpp +++ b/source/source_lcao/LCAO_set.cpp @@ -3,6 +3,7 @@ #include "source_psi/setup_psi.h" // use Setup_Psi #include "source_io/read_wfc_nao.h" // use read_wfc_nao #include "source_estate/elecstate_tools.h" // use fixed_weights +#include "source_lcao/module_hcontainer/read_hcontainer.h" template void LCAO_domain::set_psi_occ_dm_chg( @@ -91,6 +92,27 @@ void LCAO_domain::set_pot( return; } +template +void LCAO_domain::init_dm_from_file( + const std::string dmfile, + LCAO_domain::Setup_DM& dmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv) +{ + ModuleBase::TITLE("LCAO_domain::init_dm_from_file", "init_dm_from_file"); + hamilt::HContainer* dm_container = new hamilt::HContainer(pv); + dmat.dm->init_DMR(dm_container[0]); + hamilt::Read_HContainer reader_dm( + dmat.dm->get_DMR_vector()[0], + dmfile, + PARAM.globalv.nlocal, + &ucell + ); + reader_dm.read(); + delete dm_container; + return; +} + template void LCAO_domain::set_psi_occ_dm_chg( @@ -142,3 +164,14 @@ template void LCAO_domain::set_pot>( Exx_NAO> &exx_nao, Setup_DeePKS> &deepks, const Input_para &inp); + +template void LCAO_domain::init_dm_from_file( + const std::string dmfile, + LCAO_domain::Setup_DM& dmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); +template void LCAO_domain::init_dm_from_file>( + const std::string dmfile, + LCAO_domain::Setup_DM>& dmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); diff --git a/source/source_lcao/LCAO_set.h b/source/source_lcao/LCAO_set.h index f5df2df054..1a45ba1e49 100644 --- a/source/source_lcao/LCAO_set.h +++ b/source/source_lcao/LCAO_set.h @@ -53,6 +53,12 @@ void set_pot( Setup_DeePKS &deepks, const Input_para &inp); +template +void init_dm_from_file( + const std::string dmfile, + LCAO_domain::Setup_DM& dmat, + const UnitCell& ucell, + const Parallel_Orbitals* pv); } // end namespace #endif From 1f16da12f8ae807ef87b2134683c64f99bc95d88 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 2 Dec 2025 15:20:15 +0800 Subject: [PATCH 3/4] add test case for restart_dm --- tests/03_NAO_multik/02_NO_KP_15/INPUT | 5 +- tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr | 55 +++++++++++++++++++ tests/03_NAO_multik/02_NO_KP_15/result.ref | 13 ++--- 3 files changed, 64 insertions(+), 9 deletions(-) create mode 100644 tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr diff --git a/tests/03_NAO_multik/02_NO_KP_15/INPUT b/tests/03_NAO_multik/02_NO_KP_15/INPUT index 4f0cca65d3..50aa01baa7 100644 --- a/tests/03_NAO_multik/02_NO_KP_15/INPUT +++ b/tests/03_NAO_multik/02_NO_KP_15/INPUT @@ -4,7 +4,7 @@ suffix autotest calculation scf nbands 6 -symmetry 1 +symmetry 0 pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB gamma_only 0 @@ -21,6 +21,9 @@ basis_type lcao #Parameters (4.Smearing) smearing_method gauss smearing_sigma 0.002 +init_chg dm +#out_dmr 1 +read_file_dir ./ #Parameters (5.Mixing) mixing_type broyden diff --git a/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr b/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr new file mode 100644 index 0000000000..53ffd0b63e --- /dev/null +++ b/tests/03_NAO_multik/02_NO_KP_15/dmrs1_nao.csr @@ -0,0 +1,55 @@ +IONIC_STEP: 1 +Matrix Dimension of DM(R): 26 +Matrix number of DM(R): 13 +-1 0 0 507 + 6.73361942e-04 -3.97537772e-05 7.92408229e-04 -2.08943763e-02 1.31266047e-04 -1.72965599e-05 5.42656099e-04 7.00477616e-06 3.94541403e-06 4.81371689e-08 -1.20934462e-04 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 + 0 13 26 39 52 65 78 91 104 117 130 143 156 169 195 221 247 273 299 325 351 377 403 429 455 481 507 diff --git a/tests/03_NAO_multik/02_NO_KP_15/result.ref b/tests/03_NAO_multik/02_NO_KP_15/result.ref index e549847aad..cc7d63c6c3 100644 --- a/tests/03_NAO_multik/02_NO_KP_15/result.ref +++ b/tests/03_NAO_multik/02_NO_KP_15/result.ref @@ -1,8 +1,5 @@ -etotref -204.8201098650446568 -etotperatomref -102.4100549325 -totalforceref 0.393746 -totalstressref 46.724863 -pointgroupref C_1h -spacegroupref C_2h -nksibzref 6 -totaltimeref +0.79966 +etotref -204.8201568334281149 +etotperatomref -102.4100784167 +totalforceref 0.393726 +totalstressref 46.701814 +totaltimeref 0.27 From 8c0f1bc652af51eb489cdb3f68572ed5621828ed Mon Sep 17 00:00:00 2001 From: dyzheng Date: Tue, 2 Dec 2025 22:26:22 +0800 Subject: [PATCH 4/4] Fix: compiling error without MPI --- source/source_lcao/module_hcontainer/read_hcontainer.cpp | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/source/source_lcao/module_hcontainer/read_hcontainer.cpp b/source/source_lcao/module_hcontainer/read_hcontainer.cpp index f64b368a3f..1ff134f898 100644 --- a/source/source_lcao/module_hcontainer/read_hcontainer.cpp +++ b/source/source_lcao/module_hcontainer/read_hcontainer.cpp @@ -48,8 +48,10 @@ void Read_HContainer::read() // hamilt::HContainer hcontainer_serial(&pv_serial); +#ifdef __MPI if(GlobalV::MY_RANK == 0) { +#endif ModuleIO::csrFileReader csr(this->_filename); int step = csr.getStep(); int matrix_dimension = csr.getMatrixDimension(); @@ -110,6 +112,7 @@ void Read_HContainer::read() value); } } +#ifdef __MPI } // thirdly, distribute hcontainer_serial to parallel hcontainer // send s from serial_rank to all ranks @@ -151,6 +154,12 @@ void Read_HContainer::read() } // gather values from serial_rank to Parallels transferSerial2Parallels(hcontainer_serial, this->_hcontainer, 0); +#else + std::vector para_ijrs = hcontainer_serial.get_ijr_info(); + this->_hcontainer->insert_ijrs(¶_ijrs); + this->_hcontainer->allocate(); + this->_hcontainer->add(hcontainer_serial); +#endif }