diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 3d05e5158d..2be306cf3d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -434,12 +434,12 @@ OBJS_ORBITAL=ORB_atomic.o\ OBJS_PSI=psi.o\ OBJS_PSI_INITIALIZER=psi_initializer.o\ - psi_initializer_random.o\ - psi_initializer_file.o\ - psi_initializer_atomic.o\ - psi_initializer_atomic_random.o\ - psi_initializer_nao.o\ - psi_initializer_nao_random.o\ + psi_init_random.o\ + psi_init_file.o\ + psi_init_atomic.o\ + psi_init_atomic_random.o\ + psi_init_nao.o\ + psi_init_nao_random.o\ OBJS_PW=fft_bundle.o\ fft_cpu.o\ @@ -513,21 +513,21 @@ OBJS_XC=xc_functional.o\ xc_funct_hcth.o\ exx_info.o\ -OBJS_IO=input_conv.o\ - berryphase.o\ - bessel_basis.o\ +OBJS_IO=module_parameter/input_conv.o\ + module_unk/berryphase.o\ + module_bessel/bessel_basis.o\ cal_test.o\ - write_dos_pw.o\ + module_dos/write_dos_pw.o\ nscf_fermi_surf.o\ write_bands.o\ - cal_dos.o\ - cal_pdos_gamma.o\ - cal_pdos_multik.o\ - cal_ldos.o\ + module_dos/cal_dos.o\ + module_dos/cal_pdos_gamma.o\ + module_dos/cal_pdos_multik.o\ + module_dos/cal_ldos.o\ cif_io.o\ - numerical_descriptor.o\ - numerical_basis.o\ - numerical_basis_jyjy.o\ + module_bessel/numerical_descriptor.o\ + module_bessel/numerical_basis.o\ + module_bessel/numerical_basis_jyjy.o\ output.o\ print_info.o\ read_cube.o\ @@ -537,15 +537,15 @@ OBJS_IO=input_conv.o\ read_wf2rho_pw.o\ restart.o\ binstream.o\ - to_wannier90.o\ - to_qo_kernel.o\ - to_qo_mpi.o\ - to_qo_structures.o\ - to_wannier90_pw.o\ - to_wannier90_lcao_in_pw.o\ - to_wannier90_lcao.o\ + module_wannier/to_wannier90.o\ + module_qo/to_qo_kernel.o\ + module_qo/to_qo_mpi.o\ + module_qo/to_qo_structures.o\ + module_wannier/to_wannier90_pw.o\ + module_wannier/to_wannier90_lcao_in_pw.o\ + module_wannier/to_wannier90_lcao.o\ fR_overlap.o\ - unk_overlap_pw.o\ + module_unk/unk_overlap_pw.o\ write_pao.o\ write_wfc_pw.o\ write_cube.o\ @@ -558,12 +558,12 @@ OBJS_IO=input_conv.o\ write_libxc_r.o\ output_log.o\ output_mat_sparse.o\ - ctrl_scf_lcao.o\ - ctrl_runner_lcao.o\ - ctrl_iter_lcao.o\ - ctrl_output_fp.o\ - ctrl_output_pw.o\ - ctrl_output_td.o\ + module_ctrl/ctrl_scf_lcao.o\ + module_ctrl/ctrl_runner_lcao.o\ + module_ctrl/ctrl_iter_lcao.o\ + module_ctrl/ctrl_output_fp.o\ + module_ctrl/ctrl_output_pw.o\ + module_ctrl/ctrl_output_td.o\ para_json.o\ abacusjson.o\ general_info.o\ @@ -571,21 +571,21 @@ OBJS_IO=input_conv.o\ readin_info.o\ output_info.o\ parse_args.o\ - read_input.o\ - read_input_item_system.o\ - read_input_item_elec_stru.o\ - read_input_item_relax.o\ - read_input_item_md.o\ - read_input_item_ofdft.o\ - read_input_item_sdft.o\ - read_input_item_tddft.o\ - read_input_item_deepks.o\ - read_input_item_model.o\ - read_input_item_postprocess.o\ - read_input_item_exx_dftu.o\ - read_input_item_other.o\ - read_input_item_output.o\ - read_set_globalv.o\ + module_parameter/read_input.o\ + module_parameter/read_input_item_system.o\ + module_parameter/read_input_item_elec_stru.o\ + module_parameter/read_input_item_relax.o\ + module_parameter/read_input_item_md.o\ + module_parameter/read_input_item_ofdft.o\ + module_parameter/read_input_item_sdft.o\ + module_parameter/read_input_item_tddft.o\ + module_parameter/read_input_item_deepks.o\ + module_parameter/read_input_item_model.o\ + module_parameter/read_input_item_postprocess.o\ + module_parameter/read_input_item_exx_dftu.o\ + module_parameter/read_input_item_other.o\ + module_parameter/read_input_item_output.o\ + module_parameter/read_set_globalv.o\ orb_io.o\ cal_pLpR.o\ filename.o\ @@ -597,19 +597,19 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\ write_eig_occ.o\ get_pchg_lcao.o\ get_wf_lcao.o\ - write_dmk.o\ - unk_overlap_lcao.o\ + module_dm/write_dmk.o\ + module_unk/unk_overlap_lcao.o\ read_wfc_nao.o\ write_wfc_nao.o\ - write_HS_sparse.o\ + module_hs/write_HS_sparse.o\ single_R_io.o\ - write_HS_R.o\ - write_dmr.o\ + module_hs/write_HS_R.o\ + module_dm/write_dmr.o\ sparse_matrix.o\ - output_mulliken.o\ - output_sk.o\ - output_dmk.o\ - io_npz.o\ + module_mulliken/output_mulliken.o\ + module_mulliken/output_sk.o\ + module_mulliken/output_dmk.o\ + module_ml/io_npz.o\ OBJS_LCAO=evolve_elec.o\ evolve_psi.o\ @@ -746,7 +746,7 @@ OBJS_SRCPW=H_Ewald_pw.o\ symmetry_rhog.o\ setup_psi_pw.o\ setup_psi.o\ - psi_init.o\ + psi_prepare.o\ elecond.o\ sto_tool.o\ sto_elecond.o\ diff --git a/source/source_cell/atom_pseudo.h b/source/source_cell/atom_pseudo.h index 8d5c074830..9f04e0861a 100644 --- a/source/source_cell/atom_pseudo.h +++ b/source/source_cell/atom_pseudo.h @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/vector3.h" -#include "source_io/output.h" +#include "source_io/module_output/output.h" #include "source_base/complexarray.h" #include "source_base/complexmatrix.h" #include "pseudo.h" diff --git a/source/source_cell/atom_spec.h b/source/source_cell/atom_spec.h index cc2468af19..3ee18d3971 100644 --- a/source/source_cell/atom_spec.h +++ b/source/source_cell/atom_spec.h @@ -1,7 +1,7 @@ #ifndef ATOM_H #define ATOM_H -#include "../source_io/output.h" +#include "../source_io/module_output/output.h" #include "atom_pseudo.h" class Atom { diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index 1bba575528..c5ab3402f3 100644 --- a/source/source_cell/klist.cpp +++ b/source/source_cell/klist.cpp @@ -7,7 +7,7 @@ #include "source_base/parallel_global.h" #include "source_base/parallel_reduce.h" #include "source_cell/module_symmetry/symmetry.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" #include "source_io/module_parameter/parameter.h" void K_Vectors::cal_ik_global() diff --git a/source/source_cell/module_neighbor/test/CMakeLists.txt b/source/source_cell/module_neighbor/test/CMakeLists.txt index 01c5b9d3ef..3d891aa20c 100644 --- a/source/source_cell/module_neighbor/test/CMakeLists.txt +++ b/source/source_cell/module_neighbor/test/CMakeLists.txt @@ -13,7 +13,7 @@ AddTest( TARGET MODULE_CELL_NEIGHBOR_sltk_grid LIBS parameter ${math_libs} base device cell_info SOURCES sltk_grid_test.cpp ../sltk_grid.cpp ../sltk_atom.cpp - ../../../source_io/output.cpp + ../../../source_io/module_output/output.cpp ) AddTest( @@ -21,5 +21,5 @@ AddTest( LIBS parameter ${math_libs} base device cell_info SOURCES sltk_atom_arrange_test.cpp ../sltk_atom_arrange.cpp ../sltk_grid_driver.cpp ../sltk_grid.cpp ../sltk_atom.cpp - ../../../source_io/output.cpp + ../../../source_io/module_output/output.cpp ) \ No newline at end of file diff --git a/source/source_cell/module_symmetry/symmetry.h b/source/source_cell/module_symmetry/symmetry.h index c87493d0c3..7fe03cb539 100644 --- a/source/source_cell/module_symmetry/symmetry.h +++ b/source/source_cell/module_symmetry/symmetry.h @@ -6,7 +6,7 @@ #include "source_base/timer.h" #include "source_base/mathzone.h" #include "source_base/constants.h" -#include "source_io/output.h" +#include "source_io/module_output/output.h" #include "symmetry_basic.h" namespace ModuleSymmetry diff --git a/source/source_cell/pseudo.h b/source/source_cell/pseudo.h index 67322f78c7..17519ddeba 100644 --- a/source/source_cell/pseudo.h +++ b/source/source_cell/pseudo.h @@ -3,7 +3,7 @@ #include #include "source_base/global_function.h" -#include "source_io/output.h" +#include "source_io/module_output/output.h" //----------------------------------------- // read in pseudopotentials diff --git a/source/source_cell/sep.cpp b/source/source_cell/sep.cpp index 9380b44444..30840c40bc 100644 --- a/source/source_cell/sep.cpp +++ b/source/source_cell/sep.cpp @@ -3,7 +3,7 @@ #include "source_base/global_variable.h" #include "source_base/parallel_common.h" #include "source_base/tool_title.h" -#include "source_io/output.h" +#include "source_io/module_output/output.h" #include #include diff --git a/source/source_cell/test/CMakeLists.txt b/source/source_cell/test/CMakeLists.txt index 708679c32c..c6eab25d01 100644 --- a/source/source_cell/test/CMakeLists.txt +++ b/source/source_cell/test/CMakeLists.txt @@ -46,40 +46,40 @@ AddTest( TARGET MODULE_CELL_read_pp LIBS parameter ${math_libs} base device SOURCES read_pp_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp - ../../source_io/output.cpp + ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_pseudo_nc LIBS parameter ${math_libs} base device SOURCES pseudo_nc_test.cpp ../pseudo.cpp ../atom_pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp - ../read_pp_blps.cpp ../../source_io/output.cpp + ../read_pp_blps.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_atom_pseudo LIBS parameter ${math_libs} base device SOURCES atom_pseudo_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp - ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.cpp + ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_atom_spec LIBS parameter ${math_libs} base device SOURCES atom_spec_test.cpp ../atom_spec.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp - ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.cpp + ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_klist_test LIBS parameter ${math_libs} base device symmetry - SOURCES klist_test.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/output.cpp ../k_vector_utils.cpp + SOURCES klist_test.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/module_output/output.cpp ../k_vector_utils.cpp ) AddTest( TARGET MODULE_CELL_klist_test_para1 LIBS parameter ${math_libs} base device symmetry - SOURCES klist_test_para.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/output.cpp ../k_vector_utils.cpp + SOURCES klist_test_para.cpp ../klist.cpp ../parallel_kpoints.cpp ../../source_io/module_output/output.cpp ../k_vector_utils.cpp ) add_test(NAME MODULE_CELL_klist_test_para4 @@ -139,26 +139,26 @@ add_test(NAME MODULE_CELL_parallel_kpoints_test AddTest( TARGET MODULE_CELL_unitcell_test LIBS parameter ${math_libs} base device cell_info symmetry - SOURCES unitcell_test.cpp ../../source_io/output.cpp ../../source_estate/cal_ux.cpp + SOURCES unitcell_test.cpp ../../source_io/module_output/output.cpp ../../source_estate/cal_ux.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_readpp LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_readpp.cpp ../../source_io/output.cpp + SOURCES unitcell_test_readpp.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_para LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_para.cpp ../../source_io/output.cpp + SOURCES unitcell_test_para.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET MODULE_CELL_unitcell_test_setupcell LIBS parameter ${math_libs} base device cell_info - SOURCES unitcell_test_setupcell.cpp ../../source_io/output.cpp + SOURCES unitcell_test_setupcell.cpp ../../source_io/module_output/output.cpp ) add_test(NAME MODULE_CELL_unitcell_test_parallel diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index f14071f0f4..f6169b6229 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -15,7 +15,7 @@ #include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" #include "source_io/module_parameter/parameter.h" #undef private #include "source_base/mathzone.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 032372e5a3..00b317ce8e 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -22,7 +22,7 @@ #include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" #undef private bool berryphase::berry_phase_flag = false; diff --git a/source/source_cell/test_pw/CMakeLists.txt b/source/source_cell/test_pw/CMakeLists.txt index e05ecbc4cc..9bcfd02210 100644 --- a/source/source_cell/test_pw/CMakeLists.txt +++ b/source/source_cell/test_pw/CMakeLists.txt @@ -13,7 +13,7 @@ AddTest( SOURCES unitcell_test_pw.cpp ../unitcell.cpp ../read_atoms.cpp ../read_atoms_helper.cpp ../atom_spec.cpp ../update_cell.cpp ../bcast_cell.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_stru.cpp ../read_atom_species.cpp - ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/output.cpp + ../read_pp_vwr.cpp ../read_pp_blps.cpp ../../source_io/module_output/output.cpp ../../source_estate/read_pseudo.cpp ../../source_estate/cal_nelec_nband.cpp ../../source_estate/read_orb.cpp ../print_cell.cpp ../../source_estate/cal_wfc.cpp ../sep.cpp ../sep_cell.cpp diff --git a/source/source_cell/unitcell.h b/source/source_cell/unitcell.h index fb58adf6f2..4b0e702a67 100644 --- a/source/source_cell/unitcell.h +++ b/source/source_cell/unitcell.h @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "source_cell/sep_cell.h" #include "source_estate/magnetism.h" -#include "source_io/output.h" +#include "source_io/module_output/output.h" #include "module_symmetry/symmetry.h" #ifdef __LCAO diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index 84e6da5141..d194c39f9a 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -8,8 +8,8 @@ #include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_io/cube_io.h" -#include "source_io/io_npz.h" -#include "source_io/print_info.h" +#include "../source_io/module_ml/io_npz.h" +#include "source_io/module_output/print_info.h" #include "source_lcao/rho_tau_lcao.h" // mohan add 2025-10-24 namespace ModuleESolver diff --git a/source/source_esolver/esolver_double_xc.cpp b/source/source_esolver/esolver_double_xc.cpp index 94ad1e209f..db65655e0b 100644 --- a/source/source_esolver/esolver_double_xc.cpp +++ b/source/source_esolver/esolver_double_xc.cpp @@ -14,7 +14,7 @@ #include "source_lcao/hamilt_lcao.h" #include "source_hsolver/hsolver_lcao.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/write_HS.h" // use ModuleIO::write_hsk() +#include "source_io/module_hs/write_HS.h" // use ModuleIO::write_hsk() #include "source_lcao/setup_deepks.h" // use deepks, mohan add 2025-10-10 namespace ModuleESolver diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp index 50ab8b0e78..618772cbd6 100644 --- a/source/source_esolver/esolver_dp.cpp +++ b/source/source_esolver/esolver_dp.cpp @@ -21,7 +21,7 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/cif_io.h" #include diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 44596c99e5..42996cbe79 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -9,15 +9,15 @@ #include "source_io/cube_io.h" // use write_vdata_palgrid #include "source_io/json_output/init_info.h" #include "source_io/json_output/output_info.h" -#include "source_io/output_log.h" -#include "source_io/print_info.h" -#include "source_io/rhog_io.h" +#include "source_io/module_output/output_log.h" +#include "source_io/module_output/print_info.h" +#include "source_io/module_chgpot/rhog_io.h" #include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/setup_pwrho.h" // mohan 20251005 #include "source_hamilt/module_xc/xc_functional.h" // mohan 20251005 -#include "source_io/ctrl_output_fp.h" -#include "source_io/write_init.h" // write_chg_init, write_pot_init +#include "source_io/module_ctrl/ctrl_output_fp.h" +#include "source_io/module_chgpot/write_init.h" // write_chg_init, write_pot_init namespace ModuleESolver { diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index 108b148f7e..e1d6e2d70f 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -8,8 +8,8 @@ #include "source_lcao/hamilt_lcao.h" #include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_io/cal_r_overlap_R.h" -#include "source_io/print_info.h" -#include "source_io/write_HS_R.h" +#include "source_io/module_output/print_info.h" +#include "source_io/module_hs/write_HS_R.h" namespace ModuleESolver { diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 8c0c651172..bf36989233 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -12,9 +12,9 @@ #include "source_io/write_eig_occ.h" #include "source_io/write_bands.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "source_io/output_log.h" // use write_head +#include "source_io/module_output/output_log.h" // use write_head #include "source_estate/elecstate_print.h" // print_etot -#include "source_io/print_info.h" // print_parameters +#include "source_io/module_output/print_info.h" // print_parameters #include "source_psi/setup_psi.h" // mohan add 20251009 #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-07 diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 1236b65361..fa7f57dc60 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -14,10 +14,10 @@ #include "source_lcao/module_rdmft/rdmft.h" #include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 #include "source_estate/module_dm/init_dm.h" // init dm from electronic wave functions -#include "source_io/ctrl_runner_lcao.h" // use ctrl_runner_lcao() -#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() -#include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao() -#include "source_io/print_info.h" +#include "source_io/module_ctrl/ctrl_runner_lcao.h" // use ctrl_runner_lcao() +#include "source_io/module_ctrl/ctrl_iter_lcao.h" // use ctrl_iter_lcao() +#include "source_io/module_ctrl/ctrl_scf_lcao.h" // use ctrl_scf_lcao() +#include "source_io/module_output/print_info.h" #include "source_lcao/rho_tau_lcao.h" // mohan add 20251024 #include "source_lcao/LCAO_set.h" // mohan add 20251111 diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 652918e194..1ab68926d5 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -1,11 +1,11 @@ #include "esolver_ks_lcao_tddft.h" //----------------IO----------------- -#include "source_io/ctrl_output_td.h" +#include "source_io/module_ctrl/ctrl_output_td.h" #include "source_io/dipole_io.h" -#include "source_io/output_log.h" -#include "source_io/read_wfc_nao.h" -#include "source_io/td_current_io.h" +#include "source_io/module_output/output_log.h" +#include "source_io/module_wf/read_wfc_nao.h" +#include "source_io/module_current/td_current_io.h" //------LCAO HSolver ElecState------- #include "source_estate/elecstate_tools.h" #include "source_estate/module_charge/symmetry_rho.h" diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 8768d3bce4..dd37188af3 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -1,8 +1,8 @@ #include "esolver_ks_lcaopw.h" #include "source_pw/module_pwdft/elecond.h" -#include "source_io/input_conv.h" -#include "source_io/output_log.h" +#include "source_io/module_parameter/input_conv.h" +#include "source_io/module_output/output_log.h" #include @@ -10,7 +10,7 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_estate/occupy.h" #include "source_hamilt/module_ewald/H_Ewald_pw.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" //-----force------------------- #include "source_pw/module_pwdft/forces.h" //-----stress------------------ @@ -24,11 +24,11 @@ #include "source_hsolver/hsolver_lcaopw.h" #include "source_hsolver/kernels/hegvd_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "source_io/berryphase.h" -#include "source_io/numerical_basis.h" -#include "source_io/numerical_descriptor.h" -#include "source_io/to_wannier90_pw.h" -#include "source_io/write_elecstat_pot.h" +#include "source_io/module_unk/berryphase.h" +#include "source_io/module_bessel/numerical_basis.h" +#include "source_io/module_bessel/numerical_descriptor.h" +#include "source_io/module_wannier/to_wannier90_pw.h" +#include "source_io/module_chgpot/write_elecstat_pot.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/xc_functional.h" @@ -36,7 +36,7 @@ #include #include #ifdef __LCAO -#include "source_io/write_vxc_lip.hpp" +#include "source_io/module_hs/write_vxc_lip.hpp" #endif namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index d017c64cf9..b3dc5744a0 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -25,7 +25,7 @@ #include "source_pw/module_pwdft/setup_pot.h" // mohan add 20250929 #include "source_estate/setup_estate_pw.h" // mohan add 20251005 -#include "source_io/ctrl_output_pw.h" // mohan add 20250927 +#include "source_io/module_ctrl/ctrl_output_pw.h" // mohan add 20250927 #include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 #include "source_estate/update_pot.h" // mohan add 20251016 diff --git a/source/source_esolver/esolver_lj.cpp b/source/source_esolver/esolver_lj.cpp index 3f1dd95f23..018bdd818a 100644 --- a/source/source_esolver/esolver_lj.cpp +++ b/source/source_esolver/esolver_lj.cpp @@ -2,7 +2,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/cif_io.h" diff --git a/source/source_esolver/esolver_nep.cpp b/source/source_esolver/esolver_nep.cpp index 83dc20aa6c..0fe0510407 100644 --- a/source/source_esolver/esolver_nep.cpp +++ b/source/source_esolver/esolver_nep.cpp @@ -19,7 +19,7 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/cif_io.h" #include diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index ca8ff72ef5..52bb929544 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -2,13 +2,13 @@ #include "source_io/module_parameter/parameter.h" #include "source_io/cube_io.h" -#include "source_io/output_log.h" -#include "source_io/write_elecstat_pot.h" +#include "source_io/module_output/output_log.h" +#include "source_io/module_chgpot/write_elecstat_pot.h" //-----------temporary------------------------- #include "source_base/global_function.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_hamilt/module_ewald/H_Ewald_pw.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "source_estate/cal_ux.h" #include "source_pw/module_pwdft/forces.h" #include "source_pw/module_ofdft/of_stress_pw.h" diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp index 3f7ce036a6..3aeb2bc768 100644 --- a/source/source_esolver/esolver_of_tddft.cpp +++ b/source/source_esolver/esolver_of_tddft.cpp @@ -2,13 +2,13 @@ #include "source_io/module_parameter/parameter.h" #include "source_io/cube_io.h" -#include "source_io/output_log.h" -#include "source_io/write_elecstat_pot.h" +#include "source_io/module_output/output_log.h" +#include "source_io/module_chgpot/write_elecstat_pot.h" //-----------temporary------------------------- #include "source_base/global_function.h" #include "source_estate/module_charge/symmetry_rho.h" #include "source_hamilt/module_ewald/H_Ewald_pw.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "source_estate/cal_ux.h" //-----force------------------- #include "source_pw/module_pwdft/forces.h" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index df4805d2de..6c548ff1d6 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -9,20 +9,20 @@ #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/cal_dm_psi.h" -#include "source_io/berryphase.h" -#include "source_io/get_pchg_lcao.h" -#include "source_io/get_wf_lcao.h" +#include "source_io/module_unk/berryphase.h" +#include "source_io/module_chgpot/get_pchg_lcao.h" +#include "source_io/module_wf/get_wf_lcao.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/read_wfc_nao.h" -#include "source_io/write_HS_R.h" -#include "source_io/write_elecstat_pot.h" +#include "source_io/module_wf/read_wfc_nao.h" +#include "source_io/module_hs/write_HS_R.h" +#include "source_io/module_chgpot/write_elecstat_pot.h" #include "source_lcao/LCAO_domain.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_lcao/module_operator_lcao/op_exx_lcao.h" #include "source_lcao/module_operator_lcao/operator_lcao.h" #ifdef __EXX -#include "source_io/restart_exx_csr.h" +#include "source_io/module_restart/restart_exx_csr.h" #endif // mohan add 2025-03-06 diff --git a/source/source_esolver/pw_others.cpp b/source/source_esolver/pw_others.cpp index 38c3c927b0..43520168d7 100644 --- a/source/source_esolver/pw_others.cpp +++ b/source/source_esolver/pw_others.cpp @@ -1,8 +1,8 @@ #include "esolver_ks_pw.h" #include "source_base/memory.h" #include "source_base/module_device/device.h" -#include "source_io/numerical_basis.h" -#include "source_io/numerical_descriptor.h" +#include "source_io/module_bessel/numerical_basis.h" +#include "source_io/module_bessel/numerical_descriptor.h" #include "source_base/formatter.h" diff --git a/source/source_esolver/test/CMakeLists.txt b/source/source_esolver/test/CMakeLists.txt index c1e94abb70..fe51b41275 100644 --- a/source/source_esolver/test/CMakeLists.txt +++ b/source/source_esolver/test/CMakeLists.txt @@ -6,5 +6,5 @@ install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) AddTest( TARGET esolver_dp_test LIBS parameter ${math_libs} base device - SOURCES esolver_dp_test.cpp ../esolver_dp.cpp ../../source_io/cif_io.cpp ../../source_io/output_log.cpp + SOURCES esolver_dp_test.cpp ../esolver_dp.cpp ../../source_io/cif_io.cpp ../../source_io/module_output/output_log.cpp ) diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 185a800312..53e80312d4 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -14,9 +14,9 @@ #include "source_estate/magnetism.h" #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/cube_io.h" -#include "source_io/rhog_io.h" -#include "source_io/read_wf2rho_pw.h" -#include "source_io/restart.h" +#include "source_io/module_chgpot/rhog_io.h" +#include "source_io/module_wf/read_wf2rho_pw.h" +#include "source_io/module_restart/restart.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_cell/klist.h" diff --git a/source/source_estate/module_dm/test/CMakeLists.txt b/source/source_estate/module_dm/test/CMakeLists.txt index 1c4365cdb3..689804f54e 100644 --- a/source/source_estate/module_dm/test/CMakeLists.txt +++ b/source/source_estate/module_dm/test/CMakeLists.txt @@ -16,7 +16,7 @@ AddTest( ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/atom_pair.cpp ${ABACUS_SOURCE_DIR}/source_basis/module_ao/parallel_orbitals.cpp - ${ABACUS_SOURCE_DIR}/source_io/output.cpp + ${ABACUS_SOURCE_DIR}/source_io/module_output/output.cpp ) AddTest( diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp index 92a652cbb5..cdb8a28e2d 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.cpp +++ b/source/source_estate/module_pot/H_TDDFT_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/constants.h" #include "source_base/math_integral.h" #include "source_base/timer.h" -#include "source_io/input_conv.h" +#include "source_io/module_parameter/input_conv.h" #include "source_io/module_parameter/parameter.h" #include "source_lcao/module_rt/evolve_elec.h" diff --git a/source/source_estate/module_pot/H_TDDFT_pw.h b/source/source_estate/module_pot/H_TDDFT_pw.h index 8f2064eb35..fc25f510bd 100644 --- a/source/source_estate/module_pot/H_TDDFT_pw.h +++ b/source/source_estate/module_pot/H_TDDFT_pw.h @@ -2,7 +2,7 @@ #define H_TDDFT_PW_H #include "pot_base.h" -#include "source_io/input_conv.h" +#include "source_io/module_parameter/input_conv.h" #include "source_io/module_parameter/parameter.h" // PARAM.globalv.global_readin_dir, PARAM.inp.mdp.md_restart namespace elecstate diff --git a/source/source_estate/module_pot/pot_ml_exx.h b/source/source_estate/module_pot/pot_ml_exx.h index d1edd7117b..41a4b63c0b 100644 --- a/source/source_estate/module_pot/pot_ml_exx.h +++ b/source/source_estate/module_pot/pot_ml_exx.h @@ -6,7 +6,7 @@ #include "pot_base.h" #include "source_pw/module_ofdft/ml_tools/nn_of.h" -#include "source_io/cal_mlkedf_descriptors.h" +#include "source_io/module_ml/cal_mlkedf_descriptors.h" #include "source_pw/module_ofdft/ml_base.h" namespace elecstate diff --git a/source/source_estate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt index f3eddac1a9..ba337172d3 100644 --- a/source/source_estate/test/CMakeLists.txt +++ b/source/source_estate/test/CMakeLists.txt @@ -82,7 +82,7 @@ AddTest( TARGET charge_test LIBS parameter ${math_libs} planewave_serial base device cell_info SOURCES charge_test.cpp ../module_charge/charge.cpp - ../../source_io/output.cpp + ../../source_io/module_output/output.cpp ) AddTest( @@ -91,14 +91,14 @@ AddTest( SOURCES charge_mixing_test.cpp ../module_charge/charge_mixing.cpp ../module_charge/charge_mixing_dmr.cpp ../module_charge/charge_mixing_residual.cpp ../module_charge/charge_mixing_preconditioner.cpp ../module_charge/charge_mixing_rho.cpp - ../module_charge/charge_mixing_uspp.cpp ../../source_io/output.cpp + ../module_charge/charge_mixing_uspp.cpp ../../source_io/module_output/output.cpp ) AddTest( TARGET charge_extra LIBS parameter ${math_libs} base device cell_info SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../source_io/read_cube.cpp ../../source_io/write_cube.cpp - ../../source_io/output.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp + ../../source_io/module_output/output.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp ) endif() \ No newline at end of file diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 540c23df6c..813b0247eb 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -1,114 +1,114 @@ list(APPEND objects - input_conv.cpp - ctrl_output_fp.cpp - ctrl_output_pw.cpp - ctrl_output_td.cpp - bessel_basis.cpp + module_parameter/input_conv.cpp + module_ctrl/ctrl_output_fp.cpp + module_ctrl/ctrl_output_pw.cpp + module_ctrl/ctrl_output_td.cpp + module_bessel/bessel_basis.cpp cal_test.cpp - cal_dos.cpp - cal_ldos.cpp - cal_mlkedf_descriptors.cpp + module_dos/cal_dos.cpp + module_dos/cal_ldos.cpp + module_ml/cal_mlkedf_descriptors.cpp cif_io.cpp - write_dos_pw.cpp + module_dos/write_dos_pw.cpp write_bands.cpp nscf_fermi_surf.cpp write_eig_occ.cpp - numerical_basis.cpp - numerical_basis_jyjy.cpp - numerical_descriptor.cpp - output.cpp - print_info.cpp + module_bessel/numerical_basis.cpp + module_bessel/numerical_basis_jyjy.cpp + module_bessel/numerical_descriptor.cpp + module_output/output.cpp + module_output/print_info.cpp read_cube.cpp - rhog_io.cpp + module_chgpot/rhog_io.cpp read_exit_file.cpp - read_wfc_pw.cpp - read_wf2rho_pw.cpp - restart.cpp + module_wf/read_wfc_pw.cpp + module_wf/read_wf2rho_pw.cpp + module_restart/restart.cpp binstream.cpp - write_wfc_pw.cpp - write_pao.cpp + module_wf/write_wfc_pw.cpp + module_output/write_pao.cpp write_cube.cpp - write_elecstat_pot.cpp - write_elf.cpp + module_chgpot/write_elecstat_pot.cpp + module_elf/write_elf.cpp write_dipole.cpp - write_init.cpp - write_mlkedf_descriptors.cpp - td_current_io.cpp - td_current_io_comm.cpp + module_chgpot/write_init.cpp + module_ml/write_mlkedf_descriptors.cpp + module_current/td_current_io.cpp + module_current/td_current_io_comm.cpp write_libxc_r.cpp - output_log.cpp + module_output/output_log.cpp para_json.cpp parse_args.cpp orb_io.cpp - filename.cpp + module_output/filename.cpp ) list(APPEND objects_advanced - unk_overlap_pw.cpp - berryphase.cpp - to_wannier90.cpp - to_wannier90_pw.cpp - to_wannier90_lcao_in_pw.cpp - to_wannier90_lcao.cpp + module_unk/unk_overlap_pw.cpp + module_unk/berryphase.cpp + module_wannier/to_wannier90.cpp + module_wannier/to_wannier90_pw.cpp + module_wannier/to_wannier90_lcao_in_pw.cpp + module_wannier/to_wannier90_lcao.cpp fR_overlap.cpp ) if(ENABLE_LCAO) list(APPEND objects - write_dos_lcao.cpp - cal_pdos_gamma.cpp - cal_pdos_multik.cpp + module_dos/write_dos_lcao.cpp + module_dos/cal_pdos_gamma.cpp + module_dos/cal_pdos_multik.cpp write_orb_info.cpp write_proj_band_lcao.cpp - get_pchg_lcao.cpp - get_wf_lcao.cpp - read_wfc_nao.cpp - write_wfc_nao.cpp - write_dmk.cpp - write_dmr.cpp + module_chgpot/get_pchg_lcao.cpp + module_wf/get_wf_lcao.cpp + module_wf/read_wfc_nao.cpp + module_wf/write_wfc_nao.cpp + module_dm/write_dmk.cpp + module_dm/write_dmr.cpp sparse_matrix.cpp file_reader.cpp csr_reader.cpp - to_qo_kernel.cpp - to_qo_mpi.cpp - to_qo_structures.cpp - output_sk.cpp - output_dmk.cpp - output_mulliken.cpp - io_npz.cpp + module_qo/to_qo_kernel.cpp + module_qo/to_qo_mpi.cpp + module_qo/to_qo_structures.cpp + module_mulliken/output_sk.cpp + module_mulliken/output_dmk.cpp + module_mulliken/output_mulliken.cpp + module_ml/io_npz.cpp cal_pLpR.cpp ) - list(APPEND objects_advanced - unk_overlap_lcao.cpp - write_HS_R.cpp - write_HS_sparse.cpp + list(APPEND objects_advanced + module_unk/unk_overlap_lcao.cpp + module_hs/write_HS_R.cpp + module_hs/write_HS_sparse.cpp single_R_io.cpp cal_r_overlap_R.cpp output_mat_sparse.cpp - ctrl_scf_lcao.cpp - ctrl_runner_lcao.cpp - ctrl_iter_lcao.cpp + module_ctrl/ctrl_scf_lcao.cpp + module_ctrl/ctrl_runner_lcao.cpp + module_ctrl/ctrl_iter_lcao.cpp ) endif() add_library( io_input OBJECT - read_input_item_system.cpp - read_input_item_elec_stru.cpp - read_input_item_relax.cpp - read_input_item_md.cpp - read_input_item_ofdft.cpp - read_input_item_sdft.cpp - read_input_item_tddft.cpp - read_input_item_deepks.cpp - read_input_item_model.cpp - read_input_item_postprocess.cpp - read_input_item_exx_dftu.cpp - read_input_item_other.cpp - read_input_item_output.cpp - read_input.cpp - read_set_globalv.cpp + module_parameter/read_input_item_system.cpp + module_parameter/read_input_item_elec_stru.cpp + module_parameter/read_input_item_relax.cpp + module_parameter/read_input_item_md.cpp + module_parameter/read_input_item_ofdft.cpp + module_parameter/read_input_item_sdft.cpp + module_parameter/read_input_item_tddft.cpp + module_parameter/read_input_item_deepks.cpp + module_parameter/read_input_item_model.cpp + module_parameter/read_input_item_postprocess.cpp + module_parameter/read_input_item_exx_dftu.cpp + module_parameter/read_input_item_other.cpp + module_parameter/read_input_item_output.cpp + module_parameter/read_input.cpp + module_parameter/read_set_globalv.cpp ) add_library( diff --git a/source/source_io/json_output/test/CMakeLists.txt b/source/source_io/json_output/test/CMakeLists.txt index 51bf466cc5..eb6e5a5d47 100644 --- a/source/source_io/json_output/test/CMakeLists.txt +++ b/source/source_io/json_output/test/CMakeLists.txt @@ -7,5 +7,5 @@ AddTest( TARGET MODULE_IO_JSON_OUTPUT_TEST LIBS parameter ${math_libs} base device cell_info SOURCES para_json_test.cpp ../general_info.cpp ../init_info.cpp ../readin_info.cpp - ../../para_json.cpp ../abacusjson.cpp ../../output.cpp + ../../para_json.cpp ../abacusjson.cpp ../../module_output/output.cpp ) \ No newline at end of file diff --git a/source/source_io/bessel_basis.cpp b/source/source_io/module_bessel/bessel_basis.cpp similarity index 100% rename from source/source_io/bessel_basis.cpp rename to source/source_io/module_bessel/bessel_basis.cpp diff --git a/source/source_io/bessel_basis.h b/source/source_io/module_bessel/bessel_basis.h similarity index 97% rename from source/source_io/bessel_basis.h rename to source/source_io/module_bessel/bessel_basis.h index 4fe1ab015d..e8307e7625 100644 --- a/source/source_io/bessel_basis.h +++ b/source/source_io/module_bessel/bessel_basis.h @@ -5,11 +5,11 @@ //========================================================== #ifndef BESSEL_BASIS_H #define BESSEL_BASIS_H -#include "../source_base/global_function.h" -#include "../source_base/global_variable.h" -#include "../source_base/realarray.h" +#include "../../source_base/global_function.h" +#include "../../source_base/global_variable.h" +#include "../../source_base/realarray.h" -#include "../source_cell/unitcell.h" +#include "../../source_cell/unitcell.h" //========================================================== // CLASS : diff --git a/source/source_io/numerical_basis.cpp b/source/source_io/module_bessel/numerical_basis.cpp similarity index 99% rename from source/source_io/numerical_basis.cpp rename to source/source_io/module_bessel/numerical_basis.cpp index b883334892..b7b0f050e6 100644 --- a/source/source_io/numerical_basis.cpp +++ b/source/source_io/module_bessel/numerical_basis.cpp @@ -9,7 +9,7 @@ #include "source_base/timer.h" #include "source_base/vector3.h" #include "source_cell/module_symmetry/symmetry.h" -#include "source_io/numerical_basis_jyjy.h" +#include "numerical_basis_jyjy.h" #include #include diff --git a/source/source_io/numerical_basis.h b/source/source_io/module_bessel/numerical_basis.h similarity index 90% rename from source/source_io/numerical_basis.h rename to source/source_io/module_bessel/numerical_basis.h index 7fc6b146c4..d7ffc62ee1 100644 --- a/source/source_io/numerical_basis.h +++ b/source/source_io/module_bessel/numerical_basis.h @@ -8,17 +8,17 @@ #include #include "bessel_basis.h" -#include "source_base/complexarray.h" -#include "source_base/complexmatrix.h" -#include "source_base/global_function.h" -#include "source_base/global_variable.h" -#include "source_base/intarray.h" -#include "source_base/matrix.h" -#include "source_base/vector3.h" -#include "source_basis/module_pw/pw_basis_k.h" -#include "source_cell/klist.h" -#include "source_pw/module_pwdft/structure_factor.h" -#include "source_psi/psi.h" +#include "../../source_base/complexarray.h" +#include "../../source_base/complexmatrix.h" +#include "../../source_base/global_function.h" +#include "../../source_base/global_variable.h" +#include "../../source_base/intarray.h" +#include "../../source_base/matrix.h" +#include "../../source_base/vector3.h" +#include "../../source_basis/module_pw/pw_basis_k.h" +#include "../../source_cell/klist.h" +#include "../../source_pw/module_pwdft/structure_factor.h" +#include "../../source_psi/psi.h" //========================================================== // CLASS : // NAME : Numerical_Basis diff --git a/source/source_io/numerical_basis_jyjy.cpp b/source/source_io/module_bessel/numerical_basis_jyjy.cpp similarity index 99% rename from source/source_io/numerical_basis_jyjy.cpp rename to source/source_io/module_bessel/numerical_basis_jyjy.cpp index 63599e5133..8f6c52880e 100644 --- a/source/source_io/numerical_basis_jyjy.cpp +++ b/source/source_io/module_bessel/numerical_basis_jyjy.cpp @@ -1,4 +1,4 @@ -#include "source_io/numerical_basis_jyjy.h" +#include "numerical_basis_jyjy.h" #include "source_base/matrix3.h" #include "source_base/vector3.h" diff --git a/source/source_io/numerical_basis_jyjy.h b/source/source_io/module_bessel/numerical_basis_jyjy.h similarity index 93% rename from source/source_io/numerical_basis_jyjy.h rename to source/source_io/module_bessel/numerical_basis_jyjy.h index 84296c57af..621e122523 100644 --- a/source/source_io/numerical_basis_jyjy.h +++ b/source/source_io/module_bessel/numerical_basis_jyjy.h @@ -1,9 +1,9 @@ #ifndef NUMERICAL_BASIS_JYJY_H #define NUMERICAL_BASIS_JYJY_H -#include "source_base/complexarray.h" -#include "source_base/matrix3.h" -#include "source_base/vector3.h" +#include "../../source_base/complexarray.h" +#include "../../source_base/matrix3.h" +#include "../../source_base/vector3.h" #include #include diff --git a/source/source_io/numerical_descriptor.cpp b/source/source_io/module_bessel/numerical_descriptor.cpp similarity index 100% rename from source/source_io/numerical_descriptor.cpp rename to source/source_io/module_bessel/numerical_descriptor.cpp diff --git a/source/source_io/numerical_descriptor.h b/source/source_io/module_bessel/numerical_descriptor.h similarity index 86% rename from source/source_io/numerical_descriptor.h rename to source/source_io/module_bessel/numerical_descriptor.h index 7c50c616a1..ec504ee4a6 100644 --- a/source/source_io/numerical_descriptor.h +++ b/source/source_io/module_bessel/numerical_descriptor.h @@ -4,12 +4,12 @@ //========================================================== #ifndef NUMERICAL_DESCRIPTOR_H #define NUMERICAL_DESCRIPTOR_H -#include "../source_base/global_function.h" -#include "../source_base/global_variable.h" -#include "../source_base/intarray.h" -#include "../source_base/complexmatrix.h" +#include "../../source_base/global_function.h" +#include "../../source_base/global_variable.h" +#include "../../source_base/intarray.h" +#include "../../source_base/complexmatrix.h" #include "bessel_basis.h" -#include "source_psi/psi.h" +#include "../../source_psi/psi.h" //========================================================== // CLASS : // NAME : Numerical_Descriptor diff --git a/source/source_io/get_pchg_lcao.cpp b/source/source_io/module_chgpot/get_pchg_lcao.cpp similarity index 100% rename from source/source_io/get_pchg_lcao.cpp rename to source/source_io/module_chgpot/get_pchg_lcao.cpp diff --git a/source/source_io/get_pchg_lcao.h b/source/source_io/module_chgpot/get_pchg_lcao.h similarity index 100% rename from source/source_io/get_pchg_lcao.h rename to source/source_io/module_chgpot/get_pchg_lcao.h diff --git a/source/source_io/get_pchg_pw.h b/source/source_io/module_chgpot/get_pchg_pw.h similarity index 100% rename from source/source_io/get_pchg_pw.h rename to source/source_io/module_chgpot/get_pchg_pw.h diff --git a/source/source_io/rhog_io.cpp b/source/source_io/module_chgpot/rhog_io.cpp similarity index 99% rename from source/source_io/rhog_io.cpp rename to source/source_io/module_chgpot/rhog_io.cpp index a642a15e31..591fa8f7d4 100644 --- a/source/source_io/rhog_io.cpp +++ b/source/source_io/module_chgpot/rhog_io.cpp @@ -1,4 +1,4 @@ -#include "binstream.h" +#include "../binstream.h" #include "source_base/global_function.h" #include "source_io/module_parameter/parameter.h" #include "source_base/global_variable.h" diff --git a/source/source_io/rhog_io.h b/source/source_io/module_chgpot/rhog_io.h similarity index 100% rename from source/source_io/rhog_io.h rename to source/source_io/module_chgpot/rhog_io.h diff --git a/source/source_io/write_elecstat_pot.cpp b/source/source_io/module_chgpot/write_elecstat_pot.cpp similarity index 98% rename from source/source_io/write_elecstat_pot.cpp rename to source/source_io/module_chgpot/write_elecstat_pot.cpp index 0fff682568..a8ae95a6c2 100644 --- a/source/source_io/write_elecstat_pot.cpp +++ b/source/source_io/module_chgpot/write_elecstat_pot.cpp @@ -4,7 +4,7 @@ #include "source_estate/module_pot/H_Hartree_pw.h" #include "source_estate/module_pot/efield.h" #include "source_io/cube_io.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "write_elecstat_pot.h" namespace ModuleIO diff --git a/source/source_io/write_elecstat_pot.h b/source/source_io/module_chgpot/write_elecstat_pot.h similarity index 100% rename from source/source_io/write_elecstat_pot.h rename to source/source_io/module_chgpot/write_elecstat_pot.h diff --git a/source/source_io/write_init.cpp b/source/source_io/module_chgpot/write_init.cpp similarity index 98% rename from source/source_io/write_init.cpp rename to source/source_io/module_chgpot/write_init.cpp index ba435790f6..65b0f88f3f 100644 --- a/source/source_io/write_init.cpp +++ b/source/source_io/module_chgpot/write_init.cpp @@ -1,4 +1,4 @@ -#include "source_io/write_init.h" +#include "source_io/module_chgpot/write_init.h" #include "source_io/cube_io.h" #include diff --git a/source/source_io/write_init.h b/source/source_io/module_chgpot/write_init.h similarity index 100% rename from source/source_io/write_init.h rename to source/source_io/module_chgpot/write_init.h diff --git a/source/source_io/ctrl_iter_lcao.cpp b/source/source_io/module_ctrl/ctrl_iter_lcao.cpp similarity index 98% rename from source/source_io/ctrl_iter_lcao.cpp rename to source/source_io/module_ctrl/ctrl_iter_lcao.cpp index ef7b2d42d6..9369dca5a1 100644 --- a/source/source_io/ctrl_iter_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_iter_lcao.cpp @@ -1,4 +1,4 @@ -#include "source_io/ctrl_iter_lcao.h" // use ctrl_iter_lcao() +#include "ctrl_iter_lcao.h" // use ctrl_iter_lcao() #ifdef __MLALGO #include "source_lcao/module_deepks/LCAO_deepks.h" diff --git a/source/source_io/ctrl_iter_lcao.h b/source/source_io/module_ctrl/ctrl_iter_lcao.h similarity index 96% rename from source/source_io/ctrl_iter_lcao.h rename to source/source_io/module_ctrl/ctrl_iter_lcao.h index 04ca83c722..64cc0123d2 100644 --- a/source/source_io/ctrl_iter_lcao.h +++ b/source/source_io/module_ctrl/ctrl_iter_lcao.h @@ -10,7 +10,7 @@ #include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO #include "source_lcao/setup_exx.h" // mohan add 20251008 #include "source_lcao/setup_deepks.h" // mohan add 20251010 -#include "source_io/restart.h" +#include "source_io/module_restart/restart.h" namespace ModuleIO { diff --git a/source/source_io/ctrl_output_fp.cpp b/source/source_io/module_ctrl/ctrl_output_fp.cpp similarity index 95% rename from source/source_io/ctrl_output_fp.cpp rename to source/source_io/module_ctrl/ctrl_output_fp.cpp index e385ddefc9..1652395c29 100644 --- a/source/source_io/ctrl_output_fp.cpp +++ b/source/source_io/module_ctrl/ctrl_output_fp.cpp @@ -1,10 +1,10 @@ -#include "source_io/ctrl_output_fp.h" // use ctrl_output_fp() +#include "ctrl_output_fp.h" // use ctrl_output_fp() -#include "cube_io.h" // use write_vdata_palgrid +#include "../cube_io.h" // use write_vdata_palgrid #include "source_estate/module_charge/symmetry_rho.h" // use Symmetry_rho #include "source_hamilt/module_xc/xc_functional.h" // use XC_Functional -#include "source_io/write_elecstat_pot.h" // use write_elecstat_pot -#include "source_io/write_elf.h" +#include "source_io/module_chgpot/write_elecstat_pot.h" // use write_elecstat_pot +#include "source_io/module_elf/write_elf.h" #ifdef USE_LIBXC #include "source_io/write_libxc_r.h" diff --git a/source/source_io/ctrl_output_fp.h b/source/source_io/module_ctrl/ctrl_output_fp.h similarity index 100% rename from source/source_io/ctrl_output_fp.h rename to source/source_io/module_ctrl/ctrl_output_fp.h diff --git a/source/source_io/ctrl_output_pw.cpp b/source/source_io/module_ctrl/ctrl_output_pw.cpp similarity index 97% rename from source/source_io/ctrl_output_pw.cpp rename to source/source_io/module_ctrl/ctrl_output_pw.cpp index decd1f680a..2f0c157a82 100644 --- a/source/source_io/ctrl_output_pw.cpp +++ b/source/source_io/module_ctrl/ctrl_output_pw.cpp @@ -1,21 +1,21 @@ -#include "source_io/ctrl_output_pw.h" +#include "ctrl_output_pw.h" -#include "source_io/write_wfc_pw.h" // use write_wfc_pw -#include "source_io/write_dos_pw.h" // use write_dos_pw -#include "source_io/to_wannier90_pw.h" // wannier90 interface +#include "../module_wf/write_wfc_pw.h" // use write_wfc_pw +#include "../module_dos/write_dos_pw.h" // use write_dos_pw +#include "../module_wannier/to_wannier90_pw.h" // wannier90 interface #include "source_pw/module_pwdft/onsite_projector.h" // use projector -#include "source_io/numerical_basis.h" -#include "source_io/numerical_descriptor.h" -#include "source_io/cal_ldos.h" -#include "source_io/berryphase.h" +#include "../module_bessel/numerical_basis.h" +#include "../module_bessel/numerical_descriptor.h" +#include "../module_dos/cal_ldos.h" +#include "../module_unk/berryphase.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/formatter.h" -#include "source_io/get_pchg_pw.h" -#include "source_io/get_wf_pw.h" +#include "../module_chgpot/get_pchg_pw.h" +#include "../module_wf/get_wf_pw.h" #include "source_pw/module_pwdft/elecond.h" #ifdef __MLALGO -#include "source_io/write_mlkedf_descriptors.h" +#include "../module_ml/write_mlkedf_descriptors.h" #endif void ModuleIO::ctrl_iter_pw(const int istep, diff --git a/source/source_io/ctrl_output_pw.h b/source/source_io/module_ctrl/ctrl_output_pw.h similarity index 100% rename from source/source_io/ctrl_output_pw.h rename to source/source_io/module_ctrl/ctrl_output_pw.h diff --git a/source/source_io/ctrl_output_td.cpp b/source/source_io/module_ctrl/ctrl_output_td.cpp similarity index 99% rename from source/source_io/ctrl_output_td.cpp rename to source/source_io/module_ctrl/ctrl_output_td.cpp index db0fcc6ecb..20fbb73227 100644 --- a/source/source_io/ctrl_output_td.cpp +++ b/source/source_io/module_ctrl/ctrl_output_td.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_global.h" #include "source_io/dipole_io.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/td_current_io.h" +#include "source_io/module_current/td_current_io.h" namespace ModuleIO { diff --git a/source/source_io/ctrl_output_td.h b/source/source_io/module_ctrl/ctrl_output_td.h similarity index 100% rename from source/source_io/ctrl_output_td.h rename to source/source_io/module_ctrl/ctrl_output_td.h diff --git a/source/source_io/ctrl_runner_lcao.cpp b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp similarity index 96% rename from source/source_io/ctrl_runner_lcao.cpp rename to source/source_io/module_ctrl/ctrl_runner_lcao.cpp index dc12ac7d2e..0e59b8586b 100644 --- a/source/source_io/ctrl_runner_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp @@ -1,13 +1,13 @@ -#include "source_io/ctrl_runner_lcao.h" // use ctrl_runner_lcao() +#include "ctrl_runner_lcao.h" // use ctrl_runner_lcao() #include "source_estate/elecstate_lcao.h" // use elecstate::ElecState #include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO -#include "source_io/write_proj_band_lcao.h" // projcted band structure -#include "source_io/cal_ldos.h" // cal LDOS -#include "source_io/write_eband_terms.hpp" -#include "source_io/write_vxc.hpp" -#include "source_io/write_vxc_r.hpp" +#include "../write_proj_band_lcao.h" // projcted band structure +#include "../module_dos/cal_ldos.h" // cal LDOS +#include "../write_eband_terms.hpp" +#include "../module_hs/write_vxc.hpp" +#include "../module_hs/write_vxc_r.hpp" namespace ModuleIO { diff --git a/source/source_io/ctrl_runner_lcao.h b/source/source_io/module_ctrl/ctrl_runner_lcao.h similarity index 100% rename from source/source_io/ctrl_runner_lcao.h rename to source/source_io/module_ctrl/ctrl_runner_lcao.h diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp similarity index 95% rename from source/source_io/ctrl_scf_lcao.cpp rename to source/source_io/module_ctrl/ctrl_scf_lcao.cpp index 7b3ef33848..5e18ebd5e4 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -1,4 +1,4 @@ -#include "source_io/ctrl_scf_lcao.h" // use ctrl_scf_lcao() +#include "ctrl_scf_lcao.h" // use ctrl_scf_lcao() #include "source_estate/elecstate_lcao.h" // use elecstate::ElecState #include "source_hamilt/hamilt.h" // use Hamilt @@ -7,17 +7,17 @@ #include // functions -#include "source_io/berryphase.h" // use berryphase -#include "source_io/cal_pLpR.h" // use AngularMomentumCalculator() -#include "source_io/output_mat_sparse.h" // use ModuleIO::output_mat_sparse() -#include "source_io/output_mulliken.h" // use cal_mag() -#include "source_io/to_wannier90_lcao.h" // use toWannier90_LCAO -#include "source_io/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW -#include "source_io/write_HS.h" // use ModuleIO::write_hsk() -#include "source_io/write_dmk.h" // use ModuleIO::write_dmk() -#include "source_io/write_dmr.h" // use ModuleIO::write_dmr() -#include "source_io/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() -#include "source_io/write_wfc_nao.h" // use ModuleIO::write_wfc_nao() +#include "../module_unk/berryphase.h" // use berryphase +#include "../cal_pLpR.h" // use AngularMomentumCalculator() +#include "../output_mat_sparse.h" // use ModuleIO::output_mat_sparse() +#include "../module_mulliken/output_mulliken.h" // use cal_mag() +#include "../module_wannier/to_wannier90_lcao.h" // use toWannier90_LCAO +#include "../module_wannier/to_wannier90_lcao_in_pw.h" // use toWannier90_LCAO_IN_PW +#include "../module_hs/write_HS.h" // use ModuleIO::write_hsk() +#include "../module_dm/write_dmk.h" // use ModuleIO::write_dmk() +#include "../module_dm/write_dmr.h" // use ModuleIO::write_dmr() +#include "../module_dos/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() +#include "../module_wf/write_wfc_nao.h" // use ModuleIO::write_wfc_nao() #include "source_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain #include "source_lcao/module_operator_lcao/ekinetic.h" // use hamilt::EKinetic #ifdef __MLALGO @@ -28,7 +28,7 @@ #include "source_lcao/module_ri/Exx_LRI_interface.h" // use EXX codes #include "source_lcao/module_ri/RPA_LRI.h" // use RPA code #endif -#include "source_io/to_qo.h" // use toQO +#include "../module_qo/to_qo.h" // use toQO #include "source_lcao/module_rdmft/rdmft.h" // use RDMFT codes #include "source_lcao/rho_tau_lcao.h" // mohan add 2025-10-24 #include "source_lcao/module_operator_lcao/overlap.h" // use hamilt::Overlap for NAMD diff --git a/source/source_io/ctrl_scf_lcao.h b/source/source_io/module_ctrl/ctrl_scf_lcao.h similarity index 100% rename from source/source_io/ctrl_scf_lcao.h rename to source/source_io/module_ctrl/ctrl_scf_lcao.h diff --git a/source/source_io/td_current_io.cpp b/source/source_io/module_current/td_current_io.cpp similarity index 100% rename from source/source_io/td_current_io.cpp rename to source/source_io/module_current/td_current_io.cpp diff --git a/source/source_io/td_current_io.h b/source/source_io/module_current/td_current_io.h similarity index 100% rename from source/source_io/td_current_io.h rename to source/source_io/module_current/td_current_io.h diff --git a/source/source_io/td_current_io_comm.cpp b/source/source_io/module_current/td_current_io_comm.cpp similarity index 100% rename from source/source_io/td_current_io_comm.cpp rename to source/source_io/module_current/td_current_io_comm.cpp diff --git a/source/source_io/test/write_dmk_test.cpp b/source/source_io/module_dm/test/write_dmk_test.cpp similarity index 99% rename from source/source_io/test/write_dmk_test.cpp rename to source/source_io/module_dm/test/write_dmk_test.cpp index 5c56a0bfad..95dbe118b9 100644 --- a/source/source_io/test/write_dmk_test.cpp +++ b/source/source_io/module_dm/test/write_dmk_test.cpp @@ -1,10 +1,10 @@ -#include "source_io/write_dmk.h" +#include "source_io/module_dm/write_dmk.h" #define private public #include "source_io/module_parameter/parameter.h" #undef private #include "source_base/global_variable.h" -#include "prepare_unitcell.h" +#include "../../test/prepare_unitcell.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/write_dmk.cpp b/source/source_io/module_dm/write_dmk.cpp similarity index 99% rename from source/source_io/write_dmk.cpp rename to source/source_io/module_dm/write_dmk.cpp index 7a6762eeef..cc999c68bc 100644 --- a/source/source_io/write_dmk.cpp +++ b/source/source_io/module_dm/write_dmk.cpp @@ -1,4 +1,4 @@ -#include "source_io/write_dmk.h" +#include "source_io/module_dm/write_dmk.h" #include "source_base/parallel_common.h" #include "source_base/module_external/scalapack_connector.h" diff --git a/source/source_io/write_dmk.h b/source/source_io/module_dm/write_dmk.h similarity index 100% rename from source/source_io/write_dmk.h rename to source/source_io/module_dm/write_dmk.h diff --git a/source/source_io/write_dmr.cpp b/source/source_io/module_dm/write_dmr.cpp similarity index 100% rename from source/source_io/write_dmr.cpp rename to source/source_io/module_dm/write_dmr.cpp diff --git a/source/source_io/write_dmr.h b/source/source_io/module_dm/write_dmr.h similarity index 100% rename from source/source_io/write_dmr.h rename to source/source_io/module_dm/write_dmr.h diff --git a/source/source_io/cal_dos.cpp b/source/source_io/module_dos/cal_dos.cpp similarity index 100% rename from source/source_io/cal_dos.cpp rename to source/source_io/module_dos/cal_dos.cpp diff --git a/source/source_io/cal_dos.h b/source/source_io/module_dos/cal_dos.h similarity index 100% rename from source/source_io/cal_dos.h rename to source/source_io/module_dos/cal_dos.h diff --git a/source/source_io/cal_ldos.cpp b/source/source_io/module_dos/cal_ldos.cpp similarity index 99% rename from source/source_io/cal_ldos.cpp rename to source/source_io/module_dos/cal_ldos.cpp index 009337c254..1168d1189e 100644 --- a/source/source_io/cal_ldos.cpp +++ b/source/source_io/module_dos/cal_ldos.cpp @@ -1,7 +1,7 @@ #include "cal_ldos.h" #include "cal_dos.h" -#include "cube_io.h" +#include "../cube_io.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_lcao/module_gint/gint_interface.h" diff --git a/source/source_io/cal_ldos.h b/source/source_io/module_dos/cal_ldos.h similarity index 100% rename from source/source_io/cal_ldos.h rename to source/source_io/module_dos/cal_ldos.h diff --git a/source/source_io/cal_pdos_gamma.cpp b/source/source_io/module_dos/cal_pdos_gamma.cpp similarity index 99% rename from source/source_io/cal_pdos_gamma.cpp rename to source/source_io/module_dos/cal_pdos_gamma.cpp index 1b8faa2eef..6838a28413 100644 --- a/source/source_io/cal_pdos_gamma.cpp +++ b/source/source_io/module_dos/cal_pdos_gamma.cpp @@ -3,10 +3,10 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_external/blas_connector.h" #include "source_base/module_external/scalapack_connector.h" -#include "write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_lcao/hamilt_lcao.h" +#include "source_io/write_orb_info.h" void ModuleIO::cal_pdos( diff --git a/source/source_io/cal_pdos_gamma.h b/source/source_io/module_dos/cal_pdos_gamma.h similarity index 100% rename from source/source_io/cal_pdos_gamma.h rename to source/source_io/module_dos/cal_pdos_gamma.h diff --git a/source/source_io/cal_pdos_multik.cpp b/source/source_io/module_dos/cal_pdos_multik.cpp similarity index 99% rename from source/source_io/cal_pdos_multik.cpp rename to source/source_io/module_dos/cal_pdos_multik.cpp index 3bdae54db5..8c868ba7eb 100644 --- a/source/source_io/cal_pdos_multik.cpp +++ b/source/source_io/module_dos/cal_pdos_multik.cpp @@ -3,7 +3,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/module_external/blas_connector.h" #include "source_base/module_external/scalapack_connector.h" -#include "write_orb_info.h" +#include "../write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_lcao/hamilt_lcao.h" diff --git a/source/source_io/cal_pdos_multik.h b/source/source_io/module_dos/cal_pdos_multik.h similarity index 100% rename from source/source_io/cal_pdos_multik.h rename to source/source_io/module_dos/cal_pdos_multik.h diff --git a/source/source_io/write_dos_lcao.cpp b/source/source_io/module_dos/write_dos_lcao.cpp similarity index 98% rename from source/source_io/write_dos_lcao.cpp rename to source/source_io/module_dos/write_dos_lcao.cpp index 228207d7e2..2b4457f2d6 100644 --- a/source/source_io/write_dos_lcao.cpp +++ b/source/source_io/module_dos/write_dos_lcao.cpp @@ -2,7 +2,7 @@ #include "cal_dos.h" #include "cal_pdos_gamma.h" #include "cal_pdos_multik.h" -#include "nscf_fermi_surf.h" +#include "../nscf_fermi_surf.h" #include "source_io/module_parameter/parameter.h" namespace ModuleIO diff --git a/source/source_io/write_dos_lcao.h b/source/source_io/module_dos/write_dos_lcao.h similarity index 100% rename from source/source_io/write_dos_lcao.h rename to source/source_io/module_dos/write_dos_lcao.h diff --git a/source/source_io/write_dos_pw.cpp b/source/source_io/module_dos/write_dos_pw.cpp similarity index 98% rename from source/source_io/write_dos_pw.cpp rename to source/source_io/module_dos/write_dos_pw.cpp index b766358584..4005d7be15 100644 --- a/source/source_io/write_dos_pw.cpp +++ b/source/source_io/module_dos/write_dos_pw.cpp @@ -1,6 +1,6 @@ #include "write_dos_pw.h" #include "cal_dos.h" -#include "nscf_fermi_surf.h" +#include "../nscf_fermi_surf.h" #include "source_base/parallel_reduce.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/write_dos_pw.h b/source/source_io/module_dos/write_dos_pw.h similarity index 100% rename from source/source_io/write_dos_pw.h rename to source/source_io/module_dos/write_dos_pw.h diff --git a/source/source_io/write_elf.cpp b/source/source_io/module_elf/write_elf.cpp similarity index 100% rename from source/source_io/write_elf.cpp rename to source/source_io/module_elf/write_elf.cpp diff --git a/source/source_io/write_elf.h b/source/source_io/module_elf/write_elf.h similarity index 100% rename from source/source_io/write_elf.h rename to source/source_io/module_elf/write_elf.h diff --git a/source/source_io/write_HS.h b/source/source_io/module_hs/write_HS.h similarity index 100% rename from source/source_io/write_HS.h rename to source/source_io/module_hs/write_HS.h diff --git a/source/source_io/write_HS.hpp b/source/source_io/module_hs/write_HS.hpp similarity index 99% rename from source/source_io/write_HS.hpp rename to source/source_io/module_hs/write_HS.hpp index e7ed39728d..b16dd64a38 100644 --- a/source/source_io/write_HS.hpp +++ b/source/source_io/module_hs/write_HS.hpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" -#include "source_io/filename.h" // use filename_output function +#include "source_io/module_output/filename.h" // use filename_output function template diff --git a/source/source_io/write_HS_R.cpp b/source/source_io/module_hs/write_HS_R.cpp similarity index 100% rename from source/source_io/write_HS_R.cpp rename to source/source_io/module_hs/write_HS_R.cpp diff --git a/source/source_io/write_HS_R.h b/source/source_io/module_hs/write_HS_R.h similarity index 100% rename from source/source_io/write_HS_R.h rename to source/source_io/module_hs/write_HS_R.h diff --git a/source/source_io/write_HS_sparse.cpp b/source/source_io/module_hs/write_HS_sparse.cpp similarity index 99% rename from source/source_io/write_HS_sparse.cpp rename to source/source_io/module_hs/write_HS_sparse.cpp index 382ece5a03..4722c0f4f6 100644 --- a/source/source_io/write_HS_sparse.cpp +++ b/source/source_io/module_hs/write_HS_sparse.cpp @@ -4,7 +4,7 @@ #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_lcao/module_rt/td_info.h" -#include "single_R_io.h" +#include "../single_R_io.h" void ModuleIO::save_HSR_sparse(const int& istep, const Parallel_Orbitals& pv, diff --git a/source/source_io/write_HS_sparse.h b/source/source_io/module_hs/write_HS_sparse.h similarity index 100% rename from source/source_io/write_HS_sparse.h rename to source/source_io/module_hs/write_HS_sparse.h diff --git a/source/source_io/write_vxc.hpp b/source/source_io/module_hs/write_vxc.hpp similarity index 98% rename from source/source_io/write_vxc.hpp rename to source/source_io/module_hs/write_vxc.hpp index f579fc8b60..52e70e2514 100644 --- a/source/source_io/write_vxc.hpp +++ b/source/source_io/module_hs/write_vxc.hpp @@ -7,8 +7,8 @@ #include "source_lcao/module_operator_lcao/op_dftu_lcao.h" #include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_psi/psi.h" -#include "source_io/write_HS.h" -#include "source_io/filename.h" // use filename_output function +#include "source_io/module_hs/write_HS.h" +#include "source_io/module_output/filename.h" // use filename_output function namespace ModuleIO { diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/module_hs/write_vxc_lip.hpp similarity index 99% rename from source/source_io/write_vxc_lip.hpp rename to source/source_io/module_hs/write_vxc_lip.hpp index 84a2aeefbf..30a7e043d0 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/module_hs/write_vxc_lip.hpp @@ -8,8 +8,8 @@ #include "source_cell/unitcell.h" #include "source_cell/klist.h" #include "source_estate/module_pot/potential_new.h" -#include "source_io/write_HS.h" -#include "source_io/filename.h" // use filename_output function +#include "source_io/module_hs/write_HS.h" +#include "source_io/module_output/filename.h" // use filename_output function #include namespace ModuleIO diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/module_hs/write_vxc_r.hpp similarity index 99% rename from source/source_io/write_vxc_r.hpp rename to source/source_io/module_hs/write_vxc_r.hpp index 127f17fde8..04c01d80ca 100644 --- a/source/source_io/write_vxc_r.hpp +++ b/source/source_io/module_hs/write_vxc_r.hpp @@ -1,7 +1,7 @@ #ifndef __WRITE_VXC_R_H_ #define __WRITE_VXC_R_H_ #include "source_io/module_parameter/parameter.h" -#include "source_io/write_HS_sparse.h" +#include "source_io/module_hs/write_HS_sparse.h" #include "source_lcao/module_operator_lcao/op_dftu_lcao.h" #include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_lcao/spar_hsr.h" diff --git a/source/source_io/cal_mlkedf_descriptors.cpp b/source/source_io/module_ml/cal_mlkedf_descriptors.cpp similarity index 100% rename from source/source_io/cal_mlkedf_descriptors.cpp rename to source/source_io/module_ml/cal_mlkedf_descriptors.cpp diff --git a/source/source_io/cal_mlkedf_descriptors.h b/source/source_io/module_ml/cal_mlkedf_descriptors.h similarity index 100% rename from source/source_io/cal_mlkedf_descriptors.h rename to source/source_io/module_ml/cal_mlkedf_descriptors.h diff --git a/source/source_io/io_npz.cpp b/source/source_io/module_ml/io_npz.cpp similarity index 100% rename from source/source_io/io_npz.cpp rename to source/source_io/module_ml/io_npz.cpp diff --git a/source/source_io/io_npz.h b/source/source_io/module_ml/io_npz.h similarity index 100% rename from source/source_io/io_npz.h rename to source/source_io/module_ml/io_npz.h diff --git a/source/source_io/write_mlkedf_descriptors.cpp b/source/source_io/module_ml/write_mlkedf_descriptors.cpp similarity index 100% rename from source/source_io/write_mlkedf_descriptors.cpp rename to source/source_io/module_ml/write_mlkedf_descriptors.cpp diff --git a/source/source_io/write_mlkedf_descriptors.h b/source/source_io/module_ml/write_mlkedf_descriptors.h similarity index 97% rename from source/source_io/write_mlkedf_descriptors.h rename to source/source_io/module_ml/write_mlkedf_descriptors.h index 5ff1fa2d5d..801fc40143 100644 --- a/source/source_io/write_mlkedf_descriptors.h +++ b/source/source_io/module_ml/write_mlkedf_descriptors.h @@ -3,7 +3,7 @@ #ifdef __MLALGO -#include "source_io/cal_mlkedf_descriptors.h" +#include "cal_mlkedf_descriptors.h" #include "source_estate/elecstate_pw.h" namespace ModuleIO diff --git a/source/source_io/output_dmk.cpp b/source/source_io/module_mulliken/output_dmk.cpp similarity index 89% rename from source/source_io/output_dmk.cpp rename to source/source_io/module_mulliken/output_dmk.cpp index e4b78d3098..c7a5e414d1 100644 --- a/source/source_io/output_dmk.cpp +++ b/source/source_io/module_mulliken/output_dmk.cpp @@ -1,4 +1,4 @@ -#include "source_io/output_dmk.h" +#include "source_io/module_mulliken/output_dmk.h" namespace ModuleIO { diff --git a/source/source_io/output_dmk.h b/source/source_io/module_mulliken/output_dmk.h similarity index 100% rename from source/source_io/output_dmk.h rename to source/source_io/module_mulliken/output_dmk.h diff --git a/source/source_io/output_mulliken.cpp b/source/source_io/module_mulliken/output_mulliken.cpp similarity index 99% rename from source/source_io/output_mulliken.cpp rename to source/source_io/module_mulliken/output_mulliken.cpp index 5cbdfab589..fb67f7ea8f 100644 --- a/source/source_io/output_mulliken.cpp +++ b/source/source_io/module_mulliken/output_mulliken.cpp @@ -1,4 +1,4 @@ -#include "source_io/output_mulliken.h" +#include "source_io/module_mulliken/output_mulliken.h" #include "source_io/module_parameter/parameter.h" #include "source_base/formatter.h" diff --git a/source/source_io/output_mulliken.h b/source/source_io/module_mulliken/output_mulliken.h similarity index 98% rename from source/source_io/output_mulliken.h rename to source/source_io/module_mulliken/output_mulliken.h index 42c3cdc550..5fc1fd7f7c 100644 --- a/source/source_io/output_mulliken.h +++ b/source/source_io/module_mulliken/output_mulliken.h @@ -5,8 +5,8 @@ #include "source_basis/module_ao/parallel_orbitals.h" #include "source_cell/cell_index.h" #include "source_estate/elecstate_lcao.h" -#include "source_io/output_dmk.h" -#include "source_io/output_sk.h" +#include "source_io/module_mulliken/output_dmk.h" +#include "source_io/module_mulliken/output_sk.h" #include "source_base/formatter.h" #include "source_lcao/module_operator_lcao/dspin_lcao.h" #include "source_estate/module_dm/density_matrix.h" // mohan add 2025-11-04 diff --git a/source/source_io/output_sk.cpp b/source/source_io/module_mulliken/output_sk.cpp similarity index 100% rename from source/source_io/output_sk.cpp rename to source/source_io/module_mulliken/output_sk.cpp diff --git a/source/source_io/output_sk.h b/source/source_io/module_mulliken/output_sk.h similarity index 100% rename from source/source_io/output_sk.h rename to source/source_io/module_mulliken/output_sk.h diff --git a/source/source_io/filename.cpp b/source/source_io/module_output/filename.cpp similarity index 98% rename from source/source_io/filename.cpp rename to source/source_io/module_output/filename.cpp index 9db89b7da8..966da0bc8f 100644 --- a/source/source_io/filename.cpp +++ b/source/source_io/module_output/filename.cpp @@ -1,5 +1,5 @@ #include -#include "filename.h" +#include "source_io/module_output/filename.h" #include "source_base/tool_quit.h" namespace ModuleIO diff --git a/source/source_io/filename.h b/source/source_io/module_output/filename.h similarity index 100% rename from source/source_io/filename.h rename to source/source_io/module_output/filename.h diff --git a/source/source_io/output.cpp b/source/source_io/module_output/output.cpp similarity index 100% rename from source/source_io/output.cpp rename to source/source_io/module_output/output.cpp diff --git a/source/source_io/output.h b/source/source_io/module_output/output.h similarity index 96% rename from source/source_io/output.h rename to source/source_io/module_output/output.h index 909abc6e94..3bc0671dd0 100644 --- a/source/source_io/output.h +++ b/source/source_io/module_output/output.h @@ -5,10 +5,10 @@ #ifndef OUTPUT_H #define OUTPUT_H -#include "../source_base/realarray.h" -#include "../source_base/matrix3.h" -#include "../source_base/complexmatrix.h" -#include "../source_base/matrix.h" +#include "../../source_base/realarray.h" +#include "../../source_base/matrix3.h" +#include "../../source_base/complexmatrix.h" +#include "../../source_base/matrix.h" class output { public: diff --git a/source/source_io/output_log.cpp b/source/source_io/module_output/output_log.cpp similarity index 100% rename from source/source_io/output_log.cpp rename to source/source_io/module_output/output_log.cpp diff --git a/source/source_io/output_log.h b/source/source_io/module_output/output_log.h similarity index 100% rename from source/source_io/output_log.h rename to source/source_io/module_output/output_log.h diff --git a/source/source_io/print_info.cpp b/source/source_io/module_output/print_info.cpp similarity index 100% rename from source/source_io/print_info.cpp rename to source/source_io/module_output/print_info.cpp diff --git a/source/source_io/print_info.h b/source/source_io/module_output/print_info.h similarity index 100% rename from source/source_io/print_info.h rename to source/source_io/module_output/print_info.h diff --git a/source/source_io/write_pao.cpp b/source/source_io/module_output/write_pao.cpp similarity index 100% rename from source/source_io/write_pao.cpp rename to source/source_io/module_output/write_pao.cpp diff --git a/source/source_io/write_pao.h b/source/source_io/module_output/write_pao.h similarity index 100% rename from source/source_io/write_pao.h rename to source/source_io/module_output/write_pao.h diff --git a/source/source_io/input_conv.cpp b/source/source_io/module_parameter/input_conv.cpp similarity index 99% rename from source/source_io/input_conv.cpp rename to source/source_io/module_parameter/input_conv.cpp index 111040d812..c83b46ecd6 100644 --- a/source/source_io/input_conv.cpp +++ b/source/source_io/module_parameter/input_conv.cpp @@ -1,4 +1,4 @@ -#include "source_io/input_conv.h" +#include "input_conv.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" @@ -6,7 +6,7 @@ #include "source_cell/unitcell.h" #include "source_estate/occupy.h" #include "source_hamilt/module_surchem/surchem.h" -#include "source_io/berryphase.h" +#include "../module_unk/berryphase.h" #include "source_io/module_parameter/parameter.h" #include "source_relax/ions_move_basic.h" #include "source_relax/lattice_change_basic.h" @@ -46,7 +46,7 @@ #include "source_lcao/module_dftu/dftu.h" // mohan add 20251107 -#include "source_io/restart.h" +#include "source_io/module_restart/restart.h" #include "source_relax/bfgs_basic.h" #include "source_relax/ions_move_cg.h" diff --git a/source/source_io/input_conv.h b/source/source_io/module_parameter/input_conv.h similarity index 100% rename from source/source_io/input_conv.h rename to source/source_io/module_parameter/input_conv.h diff --git a/source/source_io/input_item.h b/source/source_io/module_parameter/input_item.h similarity index 100% rename from source/source_io/input_item.h rename to source/source_io/module_parameter/input_item.h diff --git a/source/source_io/read_input.cpp b/source/source_io/module_parameter/read_input.cpp similarity index 99% rename from source/source_io/read_input.cpp rename to source/source_io/module_parameter/read_input.cpp index c08c63acc7..8c91dd8517 100644 --- a/source/source_io/read_input.cpp +++ b/source/source_io/module_parameter/read_input.cpp @@ -1,5 +1,6 @@ #include "read_input.h" + #include #include #include diff --git a/source/source_io/read_input.h b/source/source_io/module_parameter/read_input.h similarity index 100% rename from source/source_io/read_input.h rename to source/source_io/module_parameter/read_input.h diff --git a/source/source_io/read_input_item_deepks.cpp b/source/source_io/module_parameter/read_input_item_deepks.cpp similarity index 100% rename from source/source_io/read_input_item_deepks.cpp rename to source/source_io/module_parameter/read_input_item_deepks.cpp diff --git a/source/source_io/read_input_item_elec_stru.cpp b/source/source_io/module_parameter/read_input_item_elec_stru.cpp similarity index 100% rename from source/source_io/read_input_item_elec_stru.cpp rename to source/source_io/module_parameter/read_input_item_elec_stru.cpp diff --git a/source/source_io/read_input_item_exx_dftu.cpp b/source/source_io/module_parameter/read_input_item_exx_dftu.cpp similarity index 100% rename from source/source_io/read_input_item_exx_dftu.cpp rename to source/source_io/module_parameter/read_input_item_exx_dftu.cpp diff --git a/source/source_io/read_input_item_md.cpp b/source/source_io/module_parameter/read_input_item_md.cpp similarity index 100% rename from source/source_io/read_input_item_md.cpp rename to source/source_io/module_parameter/read_input_item_md.cpp diff --git a/source/source_io/read_input_item_model.cpp b/source/source_io/module_parameter/read_input_item_model.cpp similarity index 100% rename from source/source_io/read_input_item_model.cpp rename to source/source_io/module_parameter/read_input_item_model.cpp diff --git a/source/source_io/read_input_item_ofdft.cpp b/source/source_io/module_parameter/read_input_item_ofdft.cpp similarity index 100% rename from source/source_io/read_input_item_ofdft.cpp rename to source/source_io/module_parameter/read_input_item_ofdft.cpp diff --git a/source/source_io/read_input_item_other.cpp b/source/source_io/module_parameter/read_input_item_other.cpp similarity index 100% rename from source/source_io/read_input_item_other.cpp rename to source/source_io/module_parameter/read_input_item_other.cpp diff --git a/source/source_io/read_input_item_output.cpp b/source/source_io/module_parameter/read_input_item_output.cpp similarity index 100% rename from source/source_io/read_input_item_output.cpp rename to source/source_io/module_parameter/read_input_item_output.cpp diff --git a/source/source_io/read_input_item_postprocess.cpp b/source/source_io/module_parameter/read_input_item_postprocess.cpp similarity index 100% rename from source/source_io/read_input_item_postprocess.cpp rename to source/source_io/module_parameter/read_input_item_postprocess.cpp diff --git a/source/source_io/read_input_item_relax.cpp b/source/source_io/module_parameter/read_input_item_relax.cpp similarity index 100% rename from source/source_io/read_input_item_relax.cpp rename to source/source_io/module_parameter/read_input_item_relax.cpp diff --git a/source/source_io/read_input_item_sdft.cpp b/source/source_io/module_parameter/read_input_item_sdft.cpp similarity index 100% rename from source/source_io/read_input_item_sdft.cpp rename to source/source_io/module_parameter/read_input_item_sdft.cpp diff --git a/source/source_io/read_input_item_system.cpp b/source/source_io/module_parameter/read_input_item_system.cpp similarity index 100% rename from source/source_io/read_input_item_system.cpp rename to source/source_io/module_parameter/read_input_item_system.cpp diff --git a/source/source_io/read_input_item_tddft.cpp b/source/source_io/module_parameter/read_input_item_tddft.cpp similarity index 100% rename from source/source_io/read_input_item_tddft.cpp rename to source/source_io/module_parameter/read_input_item_tddft.cpp diff --git a/source/source_io/read_input_tool.h b/source/source_io/module_parameter/read_input_tool.h similarity index 100% rename from source/source_io/read_input_tool.h rename to source/source_io/module_parameter/read_input_tool.h diff --git a/source/source_io/read_set_globalv.cpp b/source/source_io/module_parameter/read_set_globalv.cpp similarity index 100% rename from source/source_io/read_set_globalv.cpp rename to source/source_io/module_parameter/read_set_globalv.cpp diff --git a/source/source_io/to_qo.h b/source/source_io/module_qo/to_qo.h similarity index 100% rename from source/source_io/to_qo.h rename to source/source_io/module_qo/to_qo.h diff --git a/source/source_io/to_qo_kernel.cpp b/source/source_io/module_qo/to_qo_kernel.cpp similarity index 99% rename from source/source_io/to_qo_kernel.cpp rename to source/source_io/module_qo/to_qo_kernel.cpp index 8ce94520a1..1c0471b697 100644 --- a/source/source_io/to_qo_kernel.cpp +++ b/source/source_io/module_qo/to_qo_kernel.cpp @@ -1,7 +1,7 @@ #include "source_base/libm/libm.h" #include "source_base/ylm.h" #include "source_basis/module_nao/two_center_integrator.h" -#include "source_io/to_qo.h" +#include "to_qo.h" #ifdef __MPI #include "source_base/parallel_common.h" #endif diff --git a/source/source_io/to_qo_mpi.cpp b/source/source_io/module_qo/to_qo_mpi.cpp similarity index 95% rename from source/source_io/to_qo_mpi.cpp rename to source/source_io/module_qo/to_qo_mpi.cpp index c4a01cc693..4628a90f91 100644 --- a/source/source_io/to_qo_mpi.cpp +++ b/source/source_io/module_qo/to_qo_mpi.cpp @@ -1,6 +1,6 @@ -#include "source_io/to_qo.h" +#include "to_qo.h" #ifdef __MPI -#include "../source_base/parallel_common.h" +#include "../../source_base/parallel_common.h" #endif void toQO::bcast_stdvector_ofvector3int(std::vector>& vec, diff --git a/source/source_io/to_qo_structures.cpp b/source/source_io/module_qo/to_qo_structures.cpp similarity index 99% rename from source/source_io/to_qo_structures.cpp rename to source/source_io/module_qo/to_qo_structures.cpp index 91f4cf4092..921191c38d 100644 --- a/source/source_io/to_qo_structures.cpp +++ b/source/source_io/module_qo/to_qo_structures.cpp @@ -1,6 +1,6 @@ -#include "source_io/to_qo.h" +#include "to_qo.h" #ifdef __MPI -#include "../source_base/parallel_common.h" +#include "../../source_base/parallel_common.h" #endif void toQO::read_structures(const UnitCell* p_ucell, const std::vector>& kvecs_d, diff --git a/source/source_io/restart.cpp b/source/source_io/module_restart/restart.cpp similarity index 100% rename from source/source_io/restart.cpp rename to source/source_io/module_restart/restart.cpp diff --git a/source/source_io/restart.h b/source/source_io/module_restart/restart.h similarity index 100% rename from source/source_io/restart.h rename to source/source_io/module_restart/restart.h diff --git a/source/source_io/restart_exx_csr.h b/source/source_io/module_restart/restart_exx_csr.h similarity index 97% rename from source/source_io/restart_exx_csr.h rename to source/source_io/module_restart/restart_exx_csr.h index 1e259f9933..2900e9237e 100644 --- a/source/source_io/restart_exx_csr.h +++ b/source/source_io/module_restart/restart_exx_csr.h @@ -35,4 +35,4 @@ namespace ModuleIO const UnitCell& ucell); } -#include "source_io/restart_exx_csr.hpp" \ No newline at end of file +#include "restart_exx_csr.hpp" \ No newline at end of file diff --git a/source/source_io/restart_exx_csr.hpp b/source/source_io/module_restart/restart_exx_csr.hpp similarity index 98% rename from source/source_io/restart_exx_csr.hpp rename to source/source_io/module_restart/restart_exx_csr.hpp index 75027faff5..81c0b9301f 100644 --- a/source/source_io/restart_exx_csr.hpp +++ b/source/source_io/module_restart/restart_exx_csr.hpp @@ -1,8 +1,8 @@ #pragma once -#include "source_io/restart_exx_csr.h" +#include "restart_exx_csr.h" #include "source_cell/unitcell.h" #include "source_io/csr_reader.h" -#include "source_io/write_HS_sparse.h" +#include "source_io/module_hs/write_HS_sparse.h" #include "source_lcao/module_ri/serialization_cereal.h" #include #include diff --git a/source/source_io/berryphase.cpp b/source/source_io/module_unk/berryphase.cpp similarity index 99% rename from source/source_io/berryphase.cpp rename to source/source_io/module_unk/berryphase.cpp index 08067e2c8a..04c44a2935 100644 --- a/source/source_io/berryphase.cpp +++ b/source/source_io/module_unk/berryphase.cpp @@ -1,4 +1,4 @@ -#include "berryphase.h" +#include "berryphase.h" #include "source_base/module_external/lapack_connector.h" @@ -215,7 +215,7 @@ void berryphase::set_kpoints(const K_Vectors& kv, const int direction) } } -#include "../source_base/complexmatrix.h" +#include "../../source_base/complexmatrix.h" double berryphase::stringPhase(const UnitCell& ucell, int index_str, int nbands, diff --git a/source/source_io/berryphase.h b/source/source_io/module_unk/berryphase.h similarity index 100% rename from source/source_io/berryphase.h rename to source/source_io/module_unk/berryphase.h diff --git a/source/source_io/unk_overlap_lcao.cpp b/source/source_io/module_unk/unk_overlap_lcao.cpp similarity index 100% rename from source/source_io/unk_overlap_lcao.cpp rename to source/source_io/module_unk/unk_overlap_lcao.cpp diff --git a/source/source_io/unk_overlap_lcao.h b/source/source_io/module_unk/unk_overlap_lcao.h similarity index 100% rename from source/source_io/unk_overlap_lcao.h rename to source/source_io/module_unk/unk_overlap_lcao.h diff --git a/source/source_io/unk_overlap_pw.cpp b/source/source_io/module_unk/unk_overlap_pw.cpp similarity index 100% rename from source/source_io/unk_overlap_pw.cpp rename to source/source_io/module_unk/unk_overlap_pw.cpp diff --git a/source/source_io/unk_overlap_pw.h b/source/source_io/module_unk/unk_overlap_pw.h similarity index 100% rename from source/source_io/unk_overlap_pw.h rename to source/source_io/module_unk/unk_overlap_pw.h diff --git a/source/source_io/to_wannier90.cpp b/source/source_io/module_wannier/to_wannier90.cpp similarity index 100% rename from source/source_io/to_wannier90.cpp rename to source/source_io/module_wannier/to_wannier90.cpp diff --git a/source/source_io/to_wannier90.h b/source/source_io/module_wannier/to_wannier90.h similarity index 100% rename from source/source_io/to_wannier90.h rename to source/source_io/module_wannier/to_wannier90.h diff --git a/source/source_io/to_wannier90_lcao.cpp b/source/source_io/module_wannier/to_wannier90_lcao.cpp similarity index 99% rename from source/source_io/to_wannier90_lcao.cpp rename to source/source_io/module_wannier/to_wannier90_lcao.cpp index 8c1b8288d9..989bdc1b39 100644 --- a/source/source_io/to_wannier90_lcao.cpp +++ b/source/source_io/module_wannier/to_wannier90_lcao.cpp @@ -1,7 +1,7 @@ #include "to_wannier90_lcao.h" #include "source_io/module_parameter/parameter.h" -#include "fR_overlap.h" +#include "../fR_overlap.h" #include "source_base/math_integral.h" #include "source_base/math_polyint.h" #include "source_base/math_sphbes.h" diff --git a/source/source_io/to_wannier90_lcao.h b/source/source_io/module_wannier/to_wannier90_lcao.h similarity index 98% rename from source/source_io/to_wannier90_lcao.h rename to source/source_io/module_wannier/to_wannier90_lcao.h index e41a7755f7..d8540886f2 100644 --- a/source/source_io/to_wannier90_lcao.h +++ b/source/source_io/module_wannier/to_wannier90_lcao.h @@ -23,7 +23,7 @@ #include "source_lcao/center2_orb.h" #include "source_lcao/wavefunc_in_pw.h" #include "source_psi/psi.h" -#include "single_R_io.h" +#include "../single_R_io.h" #include "to_wannier90.h" #include @@ -35,7 +35,7 @@ #include #ifdef __LCAO -#include "fR_overlap.h" +#include "../fR_overlap.h" #include "source_base/abfs-vector3_order.h" #include "source_base/math_lebedev_laikov.h" #include "source_lcao/module_hcontainer/hcontainer.h" diff --git a/source/source_io/to_wannier90_lcao_in_pw.cpp b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp similarity index 98% rename from source/source_io/to_wannier90_lcao_in_pw.cpp rename to source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp index 0f241a2bac..e0c9b5242e 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.cpp +++ b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp @@ -6,9 +6,9 @@ #include "source_base/math_sphbes.h" #include "source_base/math_ylmreal.h" #include "source_base/parallel_reduce.h" -#include "binstream.h" +#include "../binstream.h" -#include "source_psi/psi_initializer_nao.h" +#include "source_psi/psi_init_nao.h" #ifdef __LCAO toWannier90_LCAO_IN_PW::toWannier90_LCAO_IN_PW( const bool &out_wannier_mmn, @@ -44,7 +44,7 @@ void toWannier90_LCAO_IN_PW::calculate( Structure_Factor* sf_ptr = const_cast(&sf); ModulePW::PW_Basis_K* wfcpw_ptr = const_cast(wfcpw); delete this->psi_initer_; - this->psi_initer_ = new psi_initializer_nao>(); + this->psi_initer_ = new psi_init_nao>(); this->psi_initer_->initialize(sf_ptr, wfcpw_ptr, &ucell, &kv, 1, nullptr, GlobalV::MY_RANK); this->psi_initer_->tabulate(); delete this->psi; diff --git a/source/source_io/to_wannier90_lcao_in_pw.h b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.h similarity index 99% rename from source/source_io/to_wannier90_lcao_in_pw.h rename to source/source_io/module_wannier/to_wannier90_lcao_in_pw.h index 3b75e6c736..afd954c501 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.h +++ b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.h @@ -17,7 +17,7 @@ #include "source_cell/klist.h" #include "source_cell/module_neighbor/sltk_grid_driver.h" #include "source_psi/psi.h" -#include "single_R_io.h" +#include "../single_R_io.h" #include "to_wannier90.h" #include "to_wannier90_pw.h" diff --git a/source/source_io/to_wannier90_pw.cpp b/source/source_io/module_wannier/to_wannier90_pw.cpp similarity index 99% rename from source/source_io/to_wannier90_pw.cpp rename to source/source_io/module_wannier/to_wannier90_pw.cpp index 555e3be32d..5b55899082 100644 --- a/source/source_io/to_wannier90_pw.cpp +++ b/source/source_io/module_wannier/to_wannier90_pw.cpp @@ -7,7 +7,7 @@ #include "source_base/math_sphbes.h" #include "source_base/math_ylmreal.h" #include "source_base/parallel_reduce.h" -#include "binstream.h" +#include "../binstream.h" toWannier90_PW::toWannier90_PW( const bool &out_wannier_mmn, diff --git a/source/source_io/to_wannier90_pw.h b/source/source_io/module_wannier/to_wannier90_pw.h similarity index 100% rename from source/source_io/to_wannier90_pw.h rename to source/source_io/module_wannier/to_wannier90_pw.h diff --git a/source/source_io/get_wf_lcao.cpp b/source/source_io/module_wf/get_wf_lcao.cpp similarity index 99% rename from source/source_io/get_wf_lcao.cpp rename to source/source_io/module_wf/get_wf_lcao.cpp index 91d2c0b514..4ef2e8cd17 100644 --- a/source/source_io/get_wf_lcao.cpp +++ b/source/source_io/module_wf/get_wf_lcao.cpp @@ -1,7 +1,7 @@ #include "get_wf_lcao.h" #include "source_io/cube_io.h" -#include "source_io/write_wfc_pw.h" +#include "source_io/module_wf/write_wfc_pw.h" #include "source_base/memory.h" #include "source_lcao/module_gint/gint_env_gamma.h" diff --git a/source/source_io/get_wf_lcao.h b/source/source_io/module_wf/get_wf_lcao.h similarity index 100% rename from source/source_io/get_wf_lcao.h rename to source/source_io/module_wf/get_wf_lcao.h diff --git a/source/source_io/get_wf_pw.h b/source/source_io/module_wf/get_wf_pw.h similarity index 100% rename from source/source_io/get_wf_pw.h rename to source/source_io/module_wf/get_wf_pw.h diff --git a/source/source_io/read_wf2rho_pw.cpp b/source/source_io/module_wf/read_wf2rho_pw.cpp similarity index 99% rename from source/source_io/read_wf2rho_pw.cpp rename to source/source_io/module_wf/read_wf2rho_pw.cpp index 37d732956c..55e5e80822 100644 --- a/source/source_io/read_wf2rho_pw.cpp +++ b/source/source_io/module_wf/read_wf2rho_pw.cpp @@ -5,7 +5,7 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_io/module_parameter/parameter.h" #include "source_estate/kernels/elecstate_op.h" -#include "source_io/filename.h" +#include "source_io/module_output/filename.h" void ModuleIO::read_wf2rho_pw( const ModulePW::PW_Basis_K* pw_wfc, diff --git a/source/source_io/read_wf2rho_pw.h b/source/source_io/module_wf/read_wf2rho_pw.h similarity index 100% rename from source/source_io/read_wf2rho_pw.h rename to source/source_io/module_wf/read_wf2rho_pw.h diff --git a/source/source_io/read_wfc_nao.cpp b/source/source_io/module_wf/read_wfc_nao.cpp similarity index 98% rename from source/source_io/read_wfc_nao.cpp rename to source/source_io/module_wf/read_wfc_nao.cpp index 984e6298ac..188f3abe6c 100644 --- a/source/source_io/read_wfc_nao.cpp +++ b/source/source_io/module_wf/read_wfc_nao.cpp @@ -2,11 +2,11 @@ #include "source_base/parallel_common.h" #include "source_base/timer.h" -#include "source_io/write_wfc_nao.h" +#include "source_io/module_wf/write_wfc_nao.h" -#include "write_wfc_nao.h" +#include "source_io/module_wf/write_wfc_nao.h" #include "source_base/module_external/scalapack_connector.h" -#include "source_io/filename.h" +#include "source_io/module_output/filename.h" #include "source_base/tool_title.h" // use title #include "source_base/global_function.h" // use READ_VALUE diff --git a/source/source_io/read_wfc_nao.h b/source/source_io/module_wf/read_wfc_nao.h similarity index 100% rename from source/source_io/read_wfc_nao.h rename to source/source_io/module_wf/read_wfc_nao.h diff --git a/source/source_io/read_wfc_pw.cpp b/source/source_io/module_wf/read_wfc_pw.cpp similarity index 99% rename from source/source_io/read_wfc_pw.cpp rename to source/source_io/module_wf/read_wfc_pw.cpp index 981a0e6211..bb616a4a0a 100644 --- a/source/source_io/read_wfc_pw.cpp +++ b/source/source_io/module_wf/read_wfc_pw.cpp @@ -1,7 +1,7 @@ #include "read_wfc_pw.h" #include "source_io/module_parameter/parameter.h" -#include "binstream.h" +#include "../binstream.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_base/parallel_common.h" diff --git a/source/source_io/read_wfc_pw.h b/source/source_io/module_wf/read_wfc_pw.h similarity index 100% rename from source/source_io/read_wfc_pw.h rename to source/source_io/module_wf/read_wfc_pw.h diff --git a/source/source_io/write_wfc_nao.cpp b/source/source_io/module_wf/write_wfc_nao.cpp similarity index 99% rename from source/source_io/write_wfc_nao.cpp rename to source/source_io/module_wf/write_wfc_nao.cpp index ccb7e50827..25e8d679ee 100644 --- a/source/source_io/write_wfc_nao.cpp +++ b/source/source_io/module_wf/write_wfc_nao.cpp @@ -8,8 +8,8 @@ #include "source_base/module_external/scalapack_connector.h" #include "source_base/global_variable.h" #include "source_base/global_function.h" -#include "binstream.h" -#include "filename.h" +#include "../binstream.h" +#include "source_io/module_output/filename.h" namespace ModuleIO { diff --git a/source/source_io/write_wfc_nao.h b/source/source_io/module_wf/write_wfc_nao.h similarity index 100% rename from source/source_io/write_wfc_nao.h rename to source/source_io/module_wf/write_wfc_nao.h diff --git a/source/source_io/write_wfc_pw.cpp b/source/source_io/module_wf/write_wfc_pw.cpp similarity index 99% rename from source/source_io/write_wfc_pw.cpp rename to source/source_io/module_wf/write_wfc_pw.cpp index c677eafcca..ba89969fa0 100644 --- a/source/source_io/write_wfc_pw.cpp +++ b/source/source_io/module_wf/write_wfc_pw.cpp @@ -4,12 +4,12 @@ #include "mpi.h" #endif -#include "binstream.h" +#include "../binstream.h" #include "source_base/global_variable.h" #include "source_base/parallel_global.h" #include "source_base/tool_title.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/filename.h" +#include "source_io/module_output/filename.h" void ModuleIO::write_wfc_pw( const int istep, diff --git a/source/source_io/write_wfc_pw.h b/source/source_io/module_wf/write_wfc_pw.h similarity index 100% rename from source/source_io/write_wfc_pw.h rename to source/source_io/module_wf/write_wfc_pw.h diff --git a/source/source_io/output_mat_sparse.cpp b/source/source_io/output_mat_sparse.cpp index 9fb5184919..00b0991ef4 100644 --- a/source/source_io/output_mat_sparse.cpp +++ b/source/source_io/output_mat_sparse.cpp @@ -1,7 +1,7 @@ #include "output_mat_sparse.h" #include "source_io/cal_r_overlap_R.h" -#include "source_io/write_HS_R.h" +#include "source_io/module_hs/write_HS_R.h" namespace ModuleIO { diff --git a/source/source_io/parse_args.cpp b/source/source_io/parse_args.cpp index 4d24a35597..08974d1de2 100644 --- a/source/source_io/parse_args.cpp +++ b/source/source_io/parse_args.cpp @@ -6,7 +6,7 @@ #include #include -#include "source_io/read_input.h" +#include "module_parameter/read_input.h" #include "source_main/version.h" #if defined(COMMIT_INFO) diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index c4e01f0a0e..7361521781 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -31,7 +31,7 @@ add_test(NAME MODULE_IO_read_exit_file_test_para_4 AddTest( TARGET MODULE_IO_output_test LIBS parameter ${math_libs} base device - SOURCES output_test.cpp ../output.cpp + SOURCES output_test.cpp ../module_output/output.cpp ) AddTest( @@ -42,26 +42,26 @@ AddTest( AddTest( TARGET MODULE_IO_write_eig_occ_test LIBS parameter ${math_libs} base device symmetry - SOURCES write_eig_occ_test.cpp ../write_eig_occ.cpp ../output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../../source_cell/k_vector_utils.cpp + SOURCES write_eig_occ_test.cpp ../write_eig_occ.cpp ../module_output/output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../../source_cell/k_vector_utils.cpp ../cif_io.cpp ) AddTest( TARGET MODULE_IO_cal_dos LIBS parameter ${math_libs} base device - SOURCES cal_dos_test.cpp ../cal_dos.cpp + SOURCES cal_dos_test.cpp ../module_dos/cal_dos.cpp ) AddTest( TARGET MODULE_IO_write_dos_pw LIBS parameter ${math_libs} base device symmetry - SOURCES write_dos_pw_test.cpp ../cal_dos.cpp ../write_dos_pw.cpp ../output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../nscf_fermi_surf.cpp ../../source_cell/k_vector_utils.cpp + SOURCES write_dos_pw_test.cpp ../module_dos/cal_dos.cpp ../module_dos/write_dos_pw.cpp ../module_output/output.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../nscf_fermi_surf.cpp ../../source_cell/k_vector_utils.cpp ) AddTest( TARGET MODULE_IO_print_info LIBS parameter ${math_libs} base device symmetry cell_info - SOURCES print_info_test.cpp ../print_info.cpp ../output.cpp ../../source_cell/klist.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/k_vector_utils.cpp + SOURCES print_info_test.cpp ../module_output/print_info.cpp ../module_output/output.cpp ../../source_cell/klist.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/k_vector_utils.cpp ) AddTest( @@ -79,7 +79,7 @@ AddTest( AddTest( TARGET MODULE_IO_write_wfc_nao LIBS parameter ${math_libs} base psi device - SOURCES write_wfc_nao_test.cpp ../filename.cpp ../write_wfc_nao.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp + SOURCES write_wfc_nao_test.cpp ../module_output/filename.cpp ../module_wf/write_wfc_nao.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../binstream.cpp ) install(FILES write_wfc_nao_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) @@ -92,7 +92,7 @@ add_test(NAME MODULE_IO_write_wfc_nao_para AddTest( TARGET MODULE_IO_write_orb_info LIBS parameter ${math_libs} base device cell_info - SOURCES write_orb_info_test.cpp ../write_orb_info.cpp ../output.cpp + SOURCES write_orb_info_test.cpp ../write_orb_info.cpp ../module_output/output.cpp ) AddTest( @@ -104,13 +104,13 @@ AddTest( AddTest( TARGET MODULE_IO_bessel_basis_test LIBS parameter ${math_libs} base device - SOURCES bessel_basis_test.cpp ../bessel_basis.cpp + SOURCES bessel_basis_test.cpp ../module_bessel/bessel_basis.cpp ) AddTest( TARGET MODULE_IO_output_log_test LIBS parameter base ${math_libs} device - SOURCES ../output_log.cpp outputlog_test.cpp ../../source_basis/module_pw/test/test_tool.cpp + SOURCES ../module_output/output_log.cpp outputlog_test.cpp ../../source_basis/module_pw/test/test_tool.cpp ) AddTest( @@ -134,7 +134,7 @@ AddTest( AddTest( TARGET MODULE_IO_read_rhog_test LIBS parameter ${math_libs} base device planewave - SOURCES read_rhog_test.cpp ../rhog_io.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp + SOURCES read_rhog_test.cpp ../module_chgpot/rhog_io.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ) if(ENABLE_LCAO) @@ -143,9 +143,9 @@ AddTest( LIBS parameter base ${math_libs} device numerical_atomic_orbitals container orb SOURCES to_qo_test.cpp - ../to_qo_kernel.cpp - ../to_qo_mpi.cpp - ../to_qo_structures.cpp + ../module_qo/to_qo_kernel.cpp + ../module_qo/to_qo_mpi.cpp + ../module_qo/to_qo_structures.cpp ../../source_cell/atom_spec.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp @@ -157,7 +157,7 @@ endif() AddTest( TARGET MODULE_IO_read_wfc_pw_test LIBS parameter base ${math_libs} device planewave - SOURCES read_wfc_pw_test.cpp ../read_wfc_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp + SOURCES read_wfc_pw_test.cpp ../module_wf/read_wfc_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ) add_test(NAME MODULE_IO_read_wfc_pw_test_parallel @@ -168,7 +168,7 @@ add_test(NAME MODULE_IO_read_wfc_pw_test_parallel AddTest( TARGET MODULE_IO_read_wf2rho_pw_test LIBS parameter base ${math_libs} device planewave psi - SOURCES read_wf2rho_pw_test.cpp ../read_wfc_pw.cpp ../read_wf2rho_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_estate/module_charge/charge_mpi.cpp ../filename.cpp ../write_wfc_pw.cpp + SOURCES read_wf2rho_pw_test.cpp ../module_wf/read_wfc_pw.cpp ../module_wf/read_wf2rho_pw.cpp ../binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_estate/module_charge/charge_mpi.cpp ../module_output/filename.cpp ../module_wf/write_wfc_pw.cpp ) add_test(NAME MODULE_IO_read_wf2rho_pw_parallel @@ -181,7 +181,7 @@ AddTest( TARGET MODULE_IO_numerical_basis_test LIBS parameter base ${math_libs} device numerical_atomic_orbitals container orb SOURCES numerical_basis_test.cpp - ../numerical_basis_jyjy.cpp + ../module_bessel/numerical_basis_jyjy.cpp ../../source_lcao/center2_orb.cpp ../orb_io.cpp ) @@ -190,7 +190,7 @@ AddTest( AddTest( TARGET MODULE_IO_mulliken_test LIBS parameter base ${math_libs} device - SOURCES output_mulliken_test.cpp output_mulliken_mock.cpp ../output_mulliken.cpp + SOURCES output_mulliken_test.cpp output_mulliken_mock.cpp ../module_mulliken/output_mulliken.cpp ../../source_cell/cell_index.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../orb_io.cpp @@ -235,7 +235,7 @@ add_test(NAME MODULE_IO_orb_io_test_parallel AddTest( TARGET MODULE_IO_write_dmk LIBS parameter ${math_libs} base device cell_info - SOURCES write_dmk_test.cpp ../write_dmk.cpp ../output.cpp + SOURCES ../module_dm/test/write_dmk_test.cpp ../module_dm/write_dmk.cpp ../module_output/output.cpp ) add_test( @@ -247,7 +247,7 @@ add_test( AddTest( TARGET MODULE_IO_read_wfc_nao_test LIBS parameter ${math_libs} base device - SOURCES read_wfc_nao_test.cpp ../read_wfc_nao.cpp ../../source_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp + SOURCES read_wfc_nao_test.cpp ../module_wf/read_wfc_nao.cpp ../../source_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ) add_test( diff --git a/source/source_io/test/bessel_basis_test.cpp b/source/source_io/test/bessel_basis_test.cpp index 82728e5af4..6224bf35c0 100644 --- a/source/source_io/test/bessel_basis_test.cpp +++ b/source/source_io/test/bessel_basis_test.cpp @@ -12,7 +12,7 @@ #include -#include "../bessel_basis.h" +#include "../module_bessel/bessel_basis.h" #include "../../source_cell/unitcell.h" #include "../../source_estate/magnetism.h" diff --git a/source/source_io/test/cal_dos_test.cpp b/source/source_io/test/cal_dos_test.cpp index f52447a6cf..cc8448dd27 100644 --- a/source/source_io/test/cal_dos_test.cpp +++ b/source/source_io/test/cal_dos_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" -#include "source_io/cal_dos.h" +#include "source_io/module_dos/cal_dos.h" #include "source_base/global_variable.h" #include #ifdef __MPI diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h index 6fe441c20e..4d54e89778 100644 --- a/source/source_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -18,7 +18,7 @@ #include "source_pw/module_pwdft/structure_factor.h" #include "source_hsolver/hsolver_lcao.h" #include "source_io/berryphase.h" -#include "source_io/restart.h" +#include "source_io/module_restart/restart.h" #include "source_md/md_func.h" #include "source_relax/bfgs_basic.h" #include "source_relax/ions_move_basic.h" diff --git a/source/source_io/test/for_testing_klist.h b/source/source_io/test/for_testing_klist.h index 675c3de3c4..8fe875fa58 100644 --- a/source/source_io/test/for_testing_klist.h +++ b/source/source_io/test/for_testing_klist.h @@ -14,7 +14,7 @@ #include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/parallel_grid.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" bool berryphase::berry_phase_flag=0; diff --git a/source/source_io/test/numerical_basis_test.cpp b/source/source_io/test/numerical_basis_test.cpp index 75f4205cd3..87037c4507 100644 --- a/source/source_io/test/numerical_basis_test.cpp +++ b/source/source_io/test/numerical_basis_test.cpp @@ -1,7 +1,7 @@ #include "source_base/math_sphbes.h" #include "source_base/matrix3.h" #include "source_base/vector3.h" -#include "source_io/numerical_basis_jyjy.h" +#include "source_io/module_bessel/numerical_basis_jyjy.h" #include "gtest/gtest.h" diff --git a/source/source_io/test/output_mulliken_mock.cpp b/source/source_io/test/output_mulliken_mock.cpp index 66e8cbe814..b83e66b57c 100644 --- a/source/source_io/test/output_mulliken_mock.cpp +++ b/source/source_io/test/output_mulliken_mock.cpp @@ -66,8 +66,8 @@ std::vector read_k(std::string filename, int ik) } // namespace ModuleIO -#include "source_io/output_dmk.h" -#include "source_io/output_sk.h" +#include "source_io/module_mulliken/output_dmk.h" +#include "source_io/module_mulliken/output_sk.h" namespace ModuleIO { diff --git a/source/source_io/test/output_mulliken_test.cpp b/source/source_io/test/output_mulliken_test.cpp index 651b2a2b52..a4938ecaba 100644 --- a/source/source_io/test/output_mulliken_test.cpp +++ b/source/source_io/test/output_mulliken_test.cpp @@ -1,9 +1,9 @@ -#include "../output_mulliken.h" +#include "../module_mulliken/output_mulliken.h" #include "source_cell/cell_index.h" -#include "source_io/output_dmk.h" -#include "source_io/output_sk.h" +#include "source_io/module_mulliken/output_dmk.h" +#include "source_io/module_mulliken/output_sk.h" #include "gmock/gmock.h" #include "gtest/gtest.h" diff --git a/source/source_io/test/output_test.cpp b/source/source_io/test/output_test.cpp index 8ef69c0f68..769898339f 100644 --- a/source/source_io/test/output_test.cpp +++ b/source/source_io/test/output_test.cpp @@ -33,7 +33,7 @@ T* get_simple_array(int num) return rand_array; } -#include "../output.h" +#include "../module_output/output.h" class OutputTest : public testing::Test { diff --git a/source/source_io/test/outputlog_test.cpp b/source/source_io/test/outputlog_test.cpp index 5bcffe27ca..2eabec2b9f 100644 --- a/source/source_io/test/outputlog_test.cpp +++ b/source/source_io/test/outputlog_test.cpp @@ -10,7 +10,7 @@ #include "source_base/constants.h" #include "source_base/global_variable.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #ifdef __MPI #include "source_basis/module_pw/test/test_tool.h" diff --git a/source/source_io/test/parse_args_test.cpp b/source/source_io/test/parse_args_test.cpp index 4f0b02c961..e12e1a5d91 100644 --- a/source/source_io/test/parse_args_test.cpp +++ b/source/source_io/test/parse_args_test.cpp @@ -1,6 +1,6 @@ #include "source_io/parse_args.h" #include "gtest/gtest.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/read_input.h" #include "source_main/version.h" // Already deal with Testing.cmake diff --git a/source/source_io/test/print_info_test.cpp b/source/source_io/test/print_info_test.cpp index bc5d90bf1c..4e7739ea96 100644 --- a/source/source_io/test/print_info_test.cpp +++ b/source/source_io/test/print_info_test.cpp @@ -5,8 +5,8 @@ #include "source_cell/klist.h" #include "source_cell/parallel_kpoints.h" #include "source_cell/unitcell.h" -#include "source_io/berryphase.h" -#include "source_io/print_info.h" +#include "source_io/module_unk/berryphase.h" +#include "source_io/module_output/print_info.h" #include "prepare_unitcell.h" #undef private #ifdef __LCAO diff --git a/source/source_io/test/read_exit_file_test.cpp b/source/source_io/test/read_exit_file_test.cpp index b746d70cd5..b304455930 100644 --- a/source/source_io/test/read_exit_file_test.cpp +++ b/source/source_io/test/read_exit_file_test.cpp @@ -1,5 +1,5 @@ #include "source_io/read_exit_file.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/read_input.h" #include "mpi.h" #include "gmock/gmock.h" diff --git a/source/source_io/test/read_input_ptest.cpp b/source/source_io/test/read_input_ptest.cpp index 7d64139a91..953852a3a4 100644 --- a/source/source_io/test/read_input_ptest.cpp +++ b/source/source_io/test/read_input_ptest.cpp @@ -4,7 +4,7 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" #include "source_base/tool_quit.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/read_input.h" #include "source_io/module_parameter/parameter.h" // #ifdef __MPI diff --git a/source/source_io/test/read_rhog_test.cpp b/source/source_io/test/read_rhog_test.cpp index 783951d4c0..bb90e3b344 100644 --- a/source/source_io/test/read_rhog_test.cpp +++ b/source/source_io/test/read_rhog_test.cpp @@ -3,7 +3,7 @@ #define private public #include "source_io/module_parameter/parameter.h" #undef private -#include "source_io/rhog_io.h" +#include "source_io/module_chgpot/rhog_io.h" #ifdef __MPI #include "source_basis/module_pw/test/test_tool.h" #include "mpi.h" diff --git a/source/source_io/test/read_wf2rho_pw_test.cpp b/source/source_io/test/read_wf2rho_pw_test.cpp index 786efd42a4..9b1611ae1e 100644 --- a/source/source_io/test/read_wf2rho_pw_test.cpp +++ b/source/source_io/test/read_wf2rho_pw_test.cpp @@ -10,9 +10,9 @@ #include "source_estate/module_charge/symmetry_rho.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_pw/module_pwdft/parallel_grid.h" -#include "source_io/read_wf2rho_pw.h" -#include "source_io/write_wfc_pw.h" -#include "source_io/filename.h" // mohan add 2025-05-17 +#include "source_io/module_wf/read_wf2rho_pw.h" +#include "source_io/module_wf/write_wfc_pw.h" +#include "source_io/module_output/filename.h" // mohan add 2025-05-17 #include "source_io/module_parameter/parameter.h" #include "source_psi/psi.h" diff --git a/source/source_io/test/read_wfc_nao_test.cpp b/source/source_io/test/read_wfc_nao_test.cpp index c1b31cc99b..d49c7f5834 100644 --- a/source/source_io/test/read_wfc_nao_test.cpp +++ b/source/source_io/test/read_wfc_nao_test.cpp @@ -3,9 +3,9 @@ #define private public #include "source_io/module_parameter/parameter.h" #undef private -#include "source_io/read_wfc_nao.h" +#include "source_io/module_wf/read_wfc_nao.h" #include "source_basis/module_ao/parallel_orbitals.h" -#include "source_io/write_wfc_nao.h" +#include "source_io/module_wf/write_wfc_nao.h" namespace ModuleIO { diff --git a/source/source_io/test/read_wfc_pw_test.cpp b/source/source_io/test/read_wfc_pw_test.cpp index c008508344..c5602454f9 100644 --- a/source/source_io/test/read_wfc_pw_test.cpp +++ b/source/source_io/test/read_wfc_pw_test.cpp @@ -1,4 +1,4 @@ -#include "source_io/read_wfc_pw.h" +#include "source_io/module_wf/read_wfc_pw.h" #define private public #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/test/to_qo_test.cpp b/source/source_io/test/to_qo_test.cpp index 6ba673c643..90a2bec960 100644 --- a/source/source_io/test/to_qo_test.cpp +++ b/source/source_io/test/to_qo_test.cpp @@ -1,5 +1,5 @@ #include -#include "source_io/to_qo.h" +#include "source_io/module_qo/to_qo.h" #define private public #include "source_io/module_parameter/parameter.h" #undef private diff --git a/source/source_io/test/write_dos_pw_test.cpp b/source/source_io/test/write_dos_pw_test.cpp index a7dcd74202..fae1c70445 100644 --- a/source/source_io/test/write_dos_pw_test.cpp +++ b/source/source_io/test/write_dos_pw_test.cpp @@ -1,6 +1,6 @@ #include "gtest/gtest.h" #include "gmock/gmock.h" -#include "source_io/write_dos_pw.h" +#include "source_io/module_dos/write_dos_pw.h" #ifdef __MPI #include "mpi.h" #endif diff --git a/source/source_io/test/write_wfc_nao_test.cpp b/source/source_io/test/write_wfc_nao_test.cpp index 04512196e0..b3e901c8cb 100644 --- a/source/source_io/test/write_wfc_nao_test.cpp +++ b/source/source_io/test/write_wfc_nao_test.cpp @@ -1,5 +1,5 @@ -#include "../write_wfc_nao.h" -#include "../filename.h" +#include "../module_wf/write_wfc_nao.h" +#include "../module_output/filename.h" #define private public #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/test_serial/CMakeLists.txt b/source/source_io/test_serial/CMakeLists.txt index 57a591d597..0e82c0764e 100644 --- a/source/source_io/test_serial/CMakeLists.txt +++ b/source/source_io/test_serial/CMakeLists.txt @@ -6,21 +6,21 @@ remove_definitions(-D__MPI) add_library( io_input_serial OBJECT - ../read_input_item_system.cpp - ../read_input_item_elec_stru.cpp - ../read_input_item_relax.cpp - ../read_input_item_md.cpp - ../read_input_item_ofdft.cpp - ../read_input_item_sdft.cpp - ../read_input_item_tddft.cpp - ../read_input_item_deepks.cpp - ../read_input_item_model.cpp - ../read_input_item_postprocess.cpp - ../read_input_item_exx_dftu.cpp - ../read_input_item_other.cpp - ../read_input_item_output.cpp - ../read_input.cpp - ../read_set_globalv.cpp + ../module_parameter/read_input_item_system.cpp + ../module_parameter/read_input_item_elec_stru.cpp + ../module_parameter/read_input_item_relax.cpp + ../module_parameter/read_input_item_md.cpp + ../module_parameter/read_input_item_ofdft.cpp + ../module_parameter/read_input_item_sdft.cpp + ../module_parameter/read_input_item_tddft.cpp + ../module_parameter/read_input_item_deepks.cpp + ../module_parameter/read_input_item_model.cpp + ../module_parameter/read_input_item_postprocess.cpp + ../module_parameter/read_input_item_exx_dftu.cpp + ../module_parameter/read_input_item_other.cpp + ../module_parameter/read_input_item_output.cpp + ../module_parameter/read_input.cpp + ../module_parameter/read_set_globalv.cpp ) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) @@ -47,7 +47,7 @@ AddTest( AddTest( TARGET MODULE_IO_rho_io LIBS parameter ${math_libs} base device cell_info - SOURCES rho_io_test.cpp ../read_cube.cpp ../write_cube.cpp ../output.cpp + SOURCES rho_io_test.cpp ../read_cube.cpp ../write_cube.cpp ../module_output/output.cpp ) AddTest( diff --git a/source/source_io/test_serial/io_system_variable_test.cpp b/source/source_io/test_serial/io_system_variable_test.cpp index 3cc777573a..235f01b855 100644 --- a/source/source_io/test_serial/io_system_variable_test.cpp +++ b/source/source_io/test_serial/io_system_variable_test.cpp @@ -16,8 +16,8 @@ * - read in specific values for some items */ #define private public -#include "source_io/input_item.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/input_item.h" +#include "source_io/module_parameter/read_input.h" #undef private class InputTest : public testing::Test diff --git a/source/source_io/test_serial/read_input_item_test.cpp b/source/source_io/test_serial/read_input_item_test.cpp index 60d44587cf..15c872a4bd 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -16,8 +16,8 @@ * - read in specific values for some items */ #define private public -#include "source_io/input_item.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/input_item.h" +#include "source_io/module_parameter/read_input.h" #undef private class InputTest : public testing::Test diff --git a/source/source_io/test_serial/read_input_test.cpp b/source/source_io/test_serial/read_input_test.cpp index 1d2b3acfc1..b07189a7ab 100644 --- a/source/source_io/test_serial/read_input_test.cpp +++ b/source/source_io/test_serial/read_input_test.cpp @@ -1,4 +1,4 @@ -#include "source_io/read_input.h" +#include "source_io/module_parameter/read_input.h" #include "source_base/tool_quit.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/test_serial/read_input_tool_test.cpp b/source/source_io/test_serial/read_input_tool_test.cpp index 399e6387ec..f66c5da958 100644 --- a/source/source_io/test_serial/read_input_tool_test.cpp +++ b/source/source_io/test_serial/read_input_tool_test.cpp @@ -1,4 +1,4 @@ -#include "../read_input_tool.h" +#include "../module_parameter/read_input_tool.h" #include // Test fixture for parse_expression tests diff --git a/source/source_io/write_eband_terms.hpp b/source/source_io/write_eband_terms.hpp index 16e5988144..8732c9c0f8 100644 --- a/source/source_io/write_eband_terms.hpp +++ b/source/source_io/write_eband_terms.hpp @@ -1,7 +1,7 @@ #ifndef WRITE_EBAND_TERMS_HPP #define WRITE_EBAND_TERMS_HPP -#include "source_io/write_vxc.hpp" +#include "source_io/module_hs/write_vxc.hpp" #include "source_lcao/module_operator_lcao/ekinetic.h" #include "source_lcao/module_operator_lcao/nonlocal.h" #include "source_basis/module_nao/two_center_bundle.h" diff --git a/source/source_lcao/FORCE_STRESS.cpp b/source/source_lcao/FORCE_STRESS.cpp index 9988e677a8..6ae974bf78 100644 --- a/source/source_lcao/FORCE_STRESS.cpp +++ b/source/source_lcao/FORCE_STRESS.cpp @@ -1,7 +1,7 @@ #include "FORCE_STRESS.h" #include "source_lcao/module_dftu/dftu.h" //Quxin add for DFT+U on 20201029 -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/module_parameter/parameter.h" // new #include "source_base/timer.h" diff --git a/source/source_lcao/FORCE_STRESS.h b/source/source_lcao/FORCE_STRESS.h index 1c2ebb790e..8fce219b5a 100644 --- a/source/source_lcao/FORCE_STRESS.h +++ b/source/source_lcao/FORCE_STRESS.h @@ -8,7 +8,7 @@ #include "source_pw/module_pwdft/forces.h" #include "source_pw/module_pwdft/stress_func.h" #include "source_pw/module_pwdft/structure_factor.h" -#include "source_io/input_conv.h" +#include "source_io/module_parameter/input_conv.h" #include "source_psi/psi.h" #ifdef __EXX #include "source_lcao/module_ri/Exx_LRI_interface.h" diff --git a/source/source_lcao/FORCE_gamma.cpp b/source/source_lcao/FORCE_gamma.cpp index 41dacbdb5a..b7eb00a441 100644 --- a/source/source_lcao/FORCE_gamma.cpp +++ b/source/source_lcao/FORCE_gamma.cpp @@ -12,7 +12,7 @@ #include "source_estate/elecstate_lcao.h" #include "source_lcao/LCAO_domain.h" #include "source_lcao/pulay_fs.h" -#include "source_io/write_HS.h" +#include "source_io/module_hs/write_HS.h" template <> void Force_LCAO::allocate(const UnitCell& ucell, diff --git a/source/source_lcao/FORCE_k.cpp b/source/source_lcao/FORCE_k.cpp index 1691136fda..1ba2d435f0 100644 --- a/source/source_lcao/FORCE_k.cpp +++ b/source/source_lcao/FORCE_k.cpp @@ -10,7 +10,7 @@ #include "source_estate/module_dm/cal_dm_psi.h" #include "source_lcao/LCAO_domain.h" #include "source_lcao/pulay_fs.h" -#include "source_io/write_HS.h" +#include "source_io/module_hs/write_HS.h" #include "source_io/module_parameter/parameter.h" #include diff --git a/source/source_lcao/LCAO_set.cpp b/source/source_lcao/LCAO_set.cpp index 2f868dfaa4..9d30b073a0 100644 --- a/source/source_lcao/LCAO_set.cpp +++ b/source/source_lcao/LCAO_set.cpp @@ -1,7 +1,7 @@ #include "source_lcao/LCAO_set.h" #include "source_io/module_parameter/parameter.h" #include "source_psi/setup_psi.h" // use Setup_Psi -#include "source_io/read_wfc_nao.h" // use read_wfc_nao +#include "source_io/module_wf/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" diff --git a/source/source_lcao/module_deepks/test/CMakeLists.txt b/source/source_lcao/module_deepks/test/CMakeLists.txt index 55806b73cd..308889c5f0 100644 --- a/source/source_lcao/module_deepks/test/CMakeLists.txt +++ b/source/source_lcao/module_deepks/test/CMakeLists.txt @@ -22,7 +22,7 @@ add_executable( ../../../source_cell/sep.cpp ../../../source_cell/sep_cell.cpp ../../../source_pw/module_pwdft/soc.cpp - ../../../source_io/output.cpp + ../../../source_io/module_output/output.cpp ../../../source_io/sparse_matrix.cpp ../../../source_estate/read_pseudo.cpp ../../../source_estate/cal_wfc.cpp diff --git a/source/source_lcao/module_hcontainer/test/CMakeLists.txt b/source/source_lcao/module_hcontainer/test/CMakeLists.txt index 2e2dc8859a..bb4733323c 100644 --- a/source/source_lcao/module_hcontainer/test/CMakeLists.txt +++ b/source/source_lcao/module_hcontainer/test/CMakeLists.txt @@ -69,6 +69,6 @@ AddTest( ../../../source_io/sparse_matrix.cpp ../../../source_io/csr_reader.cpp ../../../source_io/file_reader.cpp - ../../../source_io/output.cpp + ../../../source_io/module_output/output.cpp ) endif() \ No newline at end of file diff --git a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index 95b956b7fb..da51fce0c0 100644 --- a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -7,9 +7,9 @@ #include "source_lcao/module_lr/lr_spectrum.h" #include #include "source_lcao/hamilt_lcao.h" -#include "source_io/read_wfc_nao.h" +#include "source_io/module_wf/read_wfc_nao.h" #include "source_io/cube_io.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" #include "source_lcao/module_lr/utils/lr_util_print.h" #include "source_base/module_external/scalapack_connector.h" diff --git a/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp index 876b4f6af3..21cf55176b 100644 --- a/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp +++ b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp @@ -7,9 +7,9 @@ #include "source_io/module_parameter/parameter.h" #include "source_lcao/module_ri/RI_2D_Comm.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "source_io/restart_exx_csr.h" +#include "source_io/module_restart/restart_exx_csr.h" #include "source_lcao/module_rt/td_info.h" -#include "source_io/restart.h" +#include "source_io/module_restart/restart.h" namespace hamilt { diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp index 131ae98ab3..c3c6268789 100644 --- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp +++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp @@ -9,10 +9,10 @@ #include "source_base/formatter.h" #include "source_io/csr_reader.h" -#include "source_io/write_HS_sparse.h" +#include "source_io/module_hs/write_HS_sparse.h" #include "source_estate/elecstate_lcao.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info -#include "source_io/restart.h" +#include "source_io/module_restart/restart.h" #include #include diff --git a/source/source_lcao/module_ri/exx_lip.hpp b/source/source_lcao/module_ri/exx_lip.hpp index d83f975342..07b39c6a7a 100644 --- a/source/source_lcao/module_ri/exx_lip.hpp +++ b/source/source_lcao/module_ri/exx_lip.hpp @@ -19,7 +19,7 @@ #include "source_estate/elecstate.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/module_symmetry/symmetry.h" -#include "source_psi/psi_init.h" +#include "source_psi/psi_initializer.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_base/tool_title.h" #include "source_base/timer.h" diff --git a/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt b/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt index b282f3360e..822bd6afde 100644 --- a/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt +++ b/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt @@ -6,5 +6,5 @@ AddTest( LIBS base ${math_libs} device symmetry neighbor parameter SOURCES symmetry_rotation_test.cpp ../symmetry_rotation.cpp ../symmetry_rotation_output.cpp ../irreducible_sector.cpp ../irreducible_sector_bvk.cpp ../../../../source_basis/module_ao/parallel_orbitals.cpp - ../../../../source_io/output.cpp + ../../../../source_io/module_output/output.cpp ) \ No newline at end of file diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index d28bd5ba4f..2c341fb8ff 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -5,10 +5,10 @@ #include "source_base/timer.h" #include "source_esolver/esolver.h" #include "source_io/cal_test.h" -#include "source_io/input_conv.h" +#include "source_io/module_parameter/input_conv.h" #include "source_io/para_json.h" -#include "source_io/print_info.h" -#include "source_io/read_input.h" +#include "source_io/module_output/print_info.h" +#include "source_io/module_parameter/read_input.h" #include "source_io/module_parameter/parameter.h" #include "source_main/version.h" #include "source_base/parallel_global.h" diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index fa0d029126..2f4d985adf 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -4,7 +4,7 @@ #include "source_relax/relax_driver.h" #include "source_io/module_parameter/parameter.h" #include "source_io/para_json.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "source_md/run_md.h" #include "source_base/global_variable.h" #include "source_base/module_device/device.h" diff --git a/source/source_md/md_base.cpp b/source/source_md/md_base.cpp index e7e9328824..9e5b0e7c6a 100644 --- a/source/source_md/md_base.cpp +++ b/source/source_md/md_base.cpp @@ -3,7 +3,7 @@ #ifdef __MPI #include "mpi.h" #endif -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "source_cell/update_cell.h" MD_base::MD_base(const Parameter& param_in, UnitCell& unit_in) : mdp(param_in.mdp), ucell(unit_in) diff --git a/source/source_md/run_md.cpp b/source/source_md/run_md.cpp index 2009a39f50..bd39ffc6cc 100644 --- a/source/source_md/run_md.cpp +++ b/source/source_md/run_md.cpp @@ -6,7 +6,7 @@ #include "md_func.h" #include "source_base/global_file.h" #include "source_base/timer.h" -#include "source_io/print_info.h" +#include "source_io/module_output/print_info.h" #include "msst.h" #include "nhchain.h" #include "verlet.h" diff --git a/source/source_md/test/CMakeLists.txt b/source/source_md/test/CMakeLists.txt index aadccfd449..457127eb42 100644 --- a/source/source_md/test/CMakeLists.txt +++ b/source/source_md/test/CMakeLists.txt @@ -45,9 +45,9 @@ list(APPEND depend_files ../../source_cell/module_neighbor/sltk_atom.cpp ../../source_cell/module_neighbor/sltk_grid.cpp ../../source_cell/module_neighbor/sltk_grid_driver.cpp - ../../source_io/output.cpp - ../../source_io/output_log.cpp - ../../source_io/print_info.cpp + ../../source_io/module_output/output.cpp + ../../source_io/module_output/output_log.cpp + ../../source_io/module_output/print_info.cpp ../../source_io/cif_io.cpp ../../source_esolver/esolver_lj.cpp ../../source_base/parallel_reduce.cpp @@ -99,7 +99,7 @@ AddTest( SOURCES nhchain_test.cpp ../md_base.cpp ../nhchain.cpp - ../../source_io/output.cpp + ../../source_io/module_output/output.cpp ${depend_files} ) @@ -110,7 +110,7 @@ AddTest( ../md_base.cpp ../msst.cpp ../../source_cell/update_cell.cpp - ../../source_io/output.cpp + ../../source_io/module_output/output.cpp ${depend_files} ) diff --git a/source/source_psi/CMakeLists.txt b/source/source_psi/CMakeLists.txt index 54d636728f..8be3a2ba39 100644 --- a/source/source_psi/CMakeLists.txt +++ b/source/source_psi/CMakeLists.txt @@ -9,19 +9,19 @@ add_library( OBJECT setup_psi_pw.cpp setup_psi.cpp - psi_init.cpp + psi_prepare.cpp ) add_library( psi_initializer OBJECT psi_initializer.cpp - psi_initializer_random.cpp - psi_initializer_file.cpp - psi_initializer_atomic.cpp - psi_initializer_atomic_random.cpp - psi_initializer_nao.cpp - psi_initializer_nao_random.cpp + psi_init_random.cpp + psi_init_file.cpp + psi_init_atomic.cpp + psi_init_atomic_random.cpp + psi_init_nao.cpp + psi_init_nao_random.cpp ) diff --git a/source/source_psi/psi_initializer_atomic.cpp b/source/source_psi/psi_init_atomic.cpp similarity index 95% rename from source/source_psi/psi_initializer_atomic.cpp rename to source/source_psi/psi_init_atomic.cpp index 3ab972ac4e..31666262a0 100644 --- a/source/source_psi/psi_initializer_atomic.cpp +++ b/source/source_psi/psi_init_atomic.cpp @@ -1,4 +1,4 @@ -#include "psi_initializer_atomic.h" +#include "psi_init_atomic.h" #include "source_pw/module_pwdft/soc.h" // numerical algorithm support #include "source_base/math_integral.h" // for numerical integration @@ -12,7 +12,7 @@ #include "source_base/global_variable.h" #include "source_io/module_parameter/parameter.h" // io support -#include "source_io/write_pao.h" +#include "source_io/module_output/write_pao.h" // free function, compared with common radial function normalization, it does not multiply r to function // due to pswfc is already multiplied by r @@ -27,7 +27,7 @@ // } template -void psi_initializer_atomic::allocate_ps_table() +void psi_init_atomic::allocate_ps_table() { // find correct dimension for ovlp_flzjlq int dim1 = this->p_ucell_->ntype; @@ -38,7 +38,7 @@ void psi_initializer_atomic::allocate_ps_table() } if (dim2 == 0) { - ModuleBase::WARNING_QUIT("psi_initializer_atomic::allocate_table", "there is not ANY pseudo atomic orbital read in present system, recommand other methods, quit."); + ModuleBase::WARNING_QUIT("psi_init_atomic::allocate_table", "there is not ANY pseudo atomic orbital read in present system, recommand other methods, quit."); } int dim3 = PARAM.globalv.nqx; // allocate memory for ovlp_flzjlq @@ -47,7 +47,7 @@ void psi_initializer_atomic::allocate_ps_table() } template -void psi_initializer_atomic::initialize(const Structure_Factor* sf, //< structure factor +void psi_init_atomic::initialize(const Structure_Factor* sf, //< structure factor const ModulePW::PW_Basis_K* pw_wfc, //< planewave basis const UnitCell* p_ucell, //< unit cell const K_Vectors* p_kv_in, @@ -59,7 +59,7 @@ void psi_initializer_atomic::initialize(const Structure_Factor* sf, / if(p_pspot_nl == nullptr) { - ModuleBase::WARNING_QUIT("psi_initializer_atomic::initialize", + ModuleBase::WARNING_QUIT("psi_init_atomic::initialize", "pseudopot_cell_vnl object cannot be nullptr for atomic, quit."); } // import @@ -77,7 +77,7 @@ void psi_initializer_atomic::initialize(const Structure_Factor* sf, / } template -void psi_initializer_atomic::tabulate() +void psi_init_atomic::tabulate() { ModuleBase::timer::tick("psi_init_atomic", "tabulate"); @@ -229,7 +229,7 @@ std::complex phase_factor(double arg, int mode) } template -void psi_initializer_atomic::init_psig(T* psig, const int& ik) +void psi_init_atomic::init_psig(T* psig, const int& ik) { ModuleBase::timer::tick("psi_init_atomic", "init_psig"); const int npw = this->pw_wfc_->npwk[ik]; @@ -336,17 +336,17 @@ void psi_initializer_atomic::init_psig(T* psig, const int& ik) int ipswfc_noncolin_soc=0; /* J = L - 1/2 -> continue */ /* J = L + 1/2 */ - if(fabs(j - l + 0.5) < 1e-4) - { - continue; - } - chiaux.clear(); - chiaux.resize(npw); + if(fabs(j - l + 0.5) < 1e-4) + { + continue; + } + chiaux.clear(); + chiaux.resize(npw); /* L == 0 */ - if(l == 0) - { - std::memcpy(chiaux.data(), ovlp_pswfcjlg.data(), npw * sizeof(double)); - } + if(l == 0) + { + std::memcpy(chiaux.data(), ovlp_pswfcjlg.data(), npw * sizeof(double)); + } else { /* L != 0, scan pswfcs that have the same L and satisfy J(pswfc) = L - 0.5 */ @@ -382,7 +382,7 @@ void psi_initializer_atomic::init_psig(T* psig, const int& ik) if(index+2*l+1 > this->p_ucell_->natomwfc) { std::cout<<__FILE__<<__LINE__<<" "<p_ucell_->natomwfc<::init_psig()","error: too many wfcs"); + //ModuleBase::WARNING_QUIT("psi_init_atomic::init_psig()","error: too many wfcs"); } for(int ig = 0;ig::init_psig(T* psig, const int& ik) if(index+2*l+1 > this->p_ucell_->natomwfc) { std::cout<<__FILE__<<__LINE__<<" "<p_ucell_->natomwfc<::init_psig()","error: too many wfcs"); + //ModuleBase::WARNING_QUIT("psi_init_atomic::init_psig()","error: too many wfcs"); } for(int ig = 0;ig::init_psig(T* psig, const int& ik) ModuleBase::timer::tick("psi_init_atomic", "init_psig"); } -template class psi_initializer_atomic>; -template class psi_initializer_atomic>; +template class psi_init_atomic>; +template class psi_init_atomic>; // gamma point calculation -template class psi_initializer_atomic; -template class psi_initializer_atomic; +template class psi_init_atomic; +template class psi_init_atomic; \ No newline at end of file diff --git a/source/source_psi/psi_initializer_atomic.h b/source/source_psi/psi_init_atomic.h similarity index 81% rename from source/source_psi/psi_initializer_atomic.h rename to source/source_psi/psi_init_atomic.h index 65ca8f015a..4cdfabdc6c 100644 --- a/source/source_psi/psi_initializer_atomic.h +++ b/source/source_psi/psi_init_atomic.h @@ -1,5 +1,5 @@ -#ifndef PSI_INITIALIZER_ATOMIC_H -#define PSI_INITIALIZER_ATOMIC_H +#ifndef PSI_INIT_ATOMIC_H +#define PSI_INIT_ATOMIC_H #include "source_base/realarray.h" #include "psi_initializer.h" @@ -7,19 +7,19 @@ Psi (planewave based wavefunction) initializer: atomic */ template -class psi_initializer_atomic : public psi_initializer +class psi_init_atomic : public psi_initializer { private: using Real = typename GetTypeReal::type; public: - psi_initializer_atomic() + psi_init_atomic() { this->method_ = "atomic"; } - ~psi_initializer_atomic(){}; + ~psi_init_atomic(){}; - /// @brief initialize the psi_initializer with external data and methods + /// @brief initialize the psi_init with external data and methods virtual void initialize(const Structure_Factor*, //< structure factor const ModulePW::PW_Basis_K*, //< planewave basis const UnitCell*, //< unit cell diff --git a/source/source_psi/psi_initializer_atomic_random.cpp b/source/source_psi/psi_init_atomic_random.cpp similarity index 66% rename from source/source_psi/psi_initializer_atomic_random.cpp rename to source/source_psi/psi_init_atomic_random.cpp index f9d8f5c0a4..91fd4c10bc 100644 --- a/source/source_psi/psi_initializer_atomic_random.cpp +++ b/source/source_psi/psi_init_atomic_random.cpp @@ -1,9 +1,9 @@ -#include "psi_initializer_atomic_random.h" +#include "psi_init_atomic_random.h" #include "source_io/module_parameter/parameter.h" template -void psi_initializer_atomic_random::initialize(const Structure_Factor* sf, //< structure factor +void psi_init_atomic_random::initialize(const Structure_Factor* sf, //< structure factor const ModulePW::PW_Basis_K* pw_wfc, //< planewave basis const UnitCell* p_ucell, //< unit cell const K_Vectors* p_kv_in, @@ -11,14 +11,14 @@ void psi_initializer_atomic_random::initialize(const Structure_Factor* sf, const pseudopot_cell_vnl* p_pspot_nl, const int& rank) { - psi_initializer_atomic::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); + psi_init_atomic::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); } template -void psi_initializer_atomic_random::init_psig(T* psig, const int& ik) +void psi_init_atomic_random::init_psig(T* psig, const int& ik) { double rm = this->mixing_coef_; - psi_initializer_atomic::init_psig(psig, ik); + psi_init_atomic::init_psig(psig, ik); const int npol = PARAM.globalv.npol; const int nbasis = this->pw_wfc_->npwk_max * npol; psi::Psi psi_random(1, this->nbands_start_, nbasis, nbasis, true); @@ -33,8 +33,8 @@ void psi_initializer_atomic_random::init_psig(T* psig, const int& ik) } } -template class psi_initializer_atomic_random>; -template class psi_initializer_atomic_random>; +template class psi_init_atomic_random>; +template class psi_init_atomic_random>; // gamma point calculation -template class psi_initializer_atomic_random; -template class psi_initializer_atomic_random; \ No newline at end of file +template class psi_init_atomic_random; +template class psi_init_atomic_random; \ No newline at end of file diff --git a/source/source_psi/psi_initializer_atomic_random.h b/source/source_psi/psi_init_atomic_random.h similarity index 80% rename from source/source_psi/psi_initializer_atomic_random.h rename to source/source_psi/psi_init_atomic_random.h index 2137527c4a..46a79ff0e6 100644 --- a/source/source_psi/psi_initializer_atomic_random.h +++ b/source/source_psi/psi_init_atomic_random.h @@ -1,25 +1,25 @@ -#ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H -#define PSI_INITIALIZER_ATOMIC_RANDOM_H +#ifndef PSI_INIT_ATOMIC_RANDOM_H +#define PSI_INIT_ATOMIC_RANDOM_H #include "source_cell/parallel_kpoints.h" #include "source_pw/module_pwdft/vnl_pw.h" -#include "psi_initializer_atomic.h" +#include "psi_init_atomic.h" /* Psi (planewave based wavefunction) initializer: atomic+random */ template -class psi_initializer_atomic_random : public psi_initializer_atomic +class psi_init_atomic_random : public psi_init_atomic { private: using Real = typename GetTypeReal::type; public: - psi_initializer_atomic_random() + psi_init_atomic_random() { this->method_ = "atomic+random"; this->mixing_coef_ = 0.05; } - ~psi_initializer_atomic_random(){}; + ~psi_init_atomic_random(){}; /// @brief initialize the psi_initializer with external data and methods virtual void initialize(const Structure_Factor*, //< structure factor diff --git a/source/source_psi/psi_initializer_file.cpp b/source/source_psi/psi_init_file.cpp similarity index 65% rename from source/source_psi/psi_initializer_file.cpp rename to source/source_psi/psi_init_file.cpp index 4a6d3f871e..89484906e0 100644 --- a/source/source_psi/psi_initializer_file.cpp +++ b/source/source_psi/psi_init_file.cpp @@ -1,19 +1,19 @@ -#include "psi_initializer_file.h" +#include "psi_init_file.h" #include "source_base/timer.h" #include "source_cell/klist.h" -#include "source_io/read_wfc_pw.h" -#include "source_io/filename.h" +#include "source_io/module_wf/read_wfc_pw.h" +#include "source_io/module_output/filename.h" #include "source_io/module_parameter/parameter.h" template -void psi_initializer_file::initialize(const Structure_Factor* sf, - const ModulePW::PW_Basis_K* pw_wfc, - const UnitCell* p_ucell, - const K_Vectors* p_kv_in, - const int& random_seed, - const pseudopot_cell_vnl* p_pspot_nl, - const int& rank) +void psi_init_file::initialize(const Structure_Factor* sf, + const ModulePW::PW_Basis_K* pw_wfc, + const UnitCell* p_ucell, + const K_Vectors* p_kv_in, + const int& random_seed, + const pseudopot_cell_vnl* p_pspot_nl, + const int& rank) { psi_initializer::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); this->nbands_start_ = PARAM.inp.nbands; @@ -21,7 +21,7 @@ void psi_initializer_file::initialize(const Structure_Factor* sf, } template -void psi_initializer_file::init_psig(T* psig, const int& ik) +void psi_init_file::init_psig(T* psig, const int& ik) { ModuleBase::timer::tick("psi_init_file", "init_psig"); const int npol = PARAM.globalv.npol; @@ -56,5 +56,5 @@ void psi_initializer_file::init_psig(T* psig, const int& ik) ModuleBase::timer::tick("psi_init_file", "init_psig"); } -template class psi_initializer_file>; -template class psi_initializer_file>; +template class psi_init_file>; +template class psi_init_file>; diff --git a/source/source_psi/psi_initializer_file.h b/source/source_psi/psi_init_file.h similarity index 85% rename from source/source_psi/psi_initializer_file.h rename to source/source_psi/psi_init_file.h index 115f0425c3..72fb18ed1e 100644 --- a/source/source_psi/psi_initializer_file.h +++ b/source/source_psi/psi_init_file.h @@ -1,23 +1,24 @@ -#ifndef PSI_INITIALIZER_FILE_H -#define PSI_INITIALIZER_FILE_H +#ifndef PSI_INIT_FILE_H +#define PSI_INIT_FILE_H +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer.h" /* Psi (planewave based wavefunction) initializer: random method */ template -class psi_initializer_file : public psi_initializer +class psi_init_file : public psi_initializer { private: using Real = typename GetTypeReal::type; public: - psi_initializer_file() + psi_init_file() { this->method_ = "file"; }; - ~psi_initializer_file(){}; + ~psi_init_file(){}; /// @brief initialize the psi_initializer with external data and methods virtual void initialize(const Structure_Factor*, //< structure factor @@ -33,4 +34,4 @@ class psi_initializer_file : public psi_initializer /// @return initialized planewave wavefunction (psi::Psi>*) virtual void init_psig(T* psig, const int& ik) override; }; -#endif \ No newline at end of file +#endif diff --git a/source/source_psi/psi_initializer_nao.cpp b/source/source_psi/psi_init_nao.cpp similarity index 93% rename from source/source_psi/psi_initializer_nao.cpp rename to source/source_psi/psi_init_nao.cpp index bd0a29e7d1..151f1ac7b4 100644 --- a/source/source_psi/psi_initializer_nao.cpp +++ b/source/source_psi/psi_init_nao.cpp @@ -1,4 +1,4 @@ -#include "psi_initializer_nao.h" +#include "psi_init_nao.h" #include // numerical algorithm support @@ -29,7 +29,7 @@ I don't know why some variables are distributed while others not... for example We need not only read and import, but also distribute here */ -// free function, not needed to be a member of psi_initializer_nao +// free function, not needed to be a member of psi_init_nao void normalize(const std::vector& r, std::vector& flz) { std::vector flz2r2(r.size()); @@ -43,7 +43,7 @@ void normalize(const std::vector& r, std::vector& flz) } template -void psi_initializer_nao::read_external_orbs(const std::string* orbital_files, const int& rank) +void psi_init_nao::read_external_orbs(const std::string* orbital_files, const int& rank) { ModuleBase::timer::tick("psi_init_nao", "read_external_orbs"); @@ -75,13 +75,13 @@ void psi_initializer_nao::read_external_orbs(const std::string* orbital_files #endif if (!is_open) { - GlobalV::ofs_warning << "psi_initializer_nao::read_orbital_files: cannot open orbital file: " + GlobalV::ofs_warning << "psi_init_nao::read_orbital_files: cannot open orbital file: " << this->orbital_files_[it] << std::endl; - ModuleBase::WARNING_QUIT("psi_initializer_nao::read_orbital_files", "cannot open orbital file."); + ModuleBase::WARNING_QUIT("psi_init_nao::read_orbital_files", "cannot open orbital file."); } else { - GlobalV::ofs_running << "psi_initializer_nao::read_orbital_files: reading orbital file: " + GlobalV::ofs_running << "psi_init_nao::read_orbital_files: reading orbital file: " << this->orbital_files_[it] << std::endl; } std::string elem; // garbage value, will discard @@ -120,7 +120,7 @@ void psi_initializer_nao::read_external_orbs(const std::string* orbital_files } template -void psi_initializer_nao::allocate_ao_table() +void psi_init_nao::allocate_ao_table() { // find correct dimension for ovlp_flzjlq int ntype = this->p_ucell_->ntype; @@ -139,7 +139,7 @@ void psi_initializer_nao::allocate_ao_table() } if (nzeta_max == 0) { - ModuleBase::WARNING_QUIT("psi_initializer_nao::psi_initializer_nao", + ModuleBase::WARNING_QUIT("psi_init_nao::psi_init_nao", "there is not ANY numerical atomic orbital read in present system, quit."); } // allocate a map (it, l, izeta) -> i, should allocate memory of ntype * lmax * nzeta_max @@ -147,7 +147,7 @@ void psi_initializer_nao::allocate_ao_table() } template -void psi_initializer_nao::initialize(const Structure_Factor* sf, +void psi_init_nao::initialize(const Structure_Factor* sf, const ModulePW::PW_Basis_K* pw_wfc, const UnitCell* p_ucell, const K_Vectors* p_kv_in, @@ -195,7 +195,7 @@ void psi_initializer_nao::initialize(const Structure_Factor* sf, } template -void psi_initializer_nao::tabulate() +void psi_init_nao::tabulate() { ModuleBase::timer::tick("psi_init_nao", "tabulate"); @@ -250,7 +250,7 @@ void psi_initializer_nao::tabulate() } template -void psi_initializer_nao::init_psig(T* psig, const int& ik) +void psi_init_nao::init_psig(T* psig, const int& ik) { ModuleBase::timer::tick("psi_init_nao", "init_psig"); assert(ik >= 0); @@ -382,8 +382,8 @@ void psi_initializer_nao::init_psig(T* psig, const int& ik) ModuleBase::timer::tick("psi_init_nao", "init_psig"); } -template class psi_initializer_nao>; -template class psi_initializer_nao>; +template class psi_init_nao>; +template class psi_init_nao>; // gamma point calculation -template class psi_initializer_nao; -template class psi_initializer_nao; +template class psi_init_nao; +template class psi_init_nao; \ No newline at end of file diff --git a/source/source_psi/psi_initializer_nao.h b/source/source_psi/psi_init_nao.h similarity index 95% rename from source/source_psi/psi_initializer_nao.h rename to source/source_psi/psi_init_nao.h index b6ab4df303..b965c72e3e 100644 --- a/source/source_psi/psi_initializer_nao.h +++ b/source/source_psi/psi_init_nao.h @@ -1,5 +1,5 @@ -#ifndef PSI_INITIALIZER_NAO_H -#define PSI_INITIALIZER_NAO_H +#ifndef PSI_INIT_NAO_H +#define PSI_INIT_NAO_H #include "source_base/cubic_spline.h" #include "source_base/realarray.h" #include "psi_initializer.h" @@ -9,17 +9,17 @@ Psi (planewave based wavefunction) initializer: numerical atomic orbital method */ template -class psi_initializer_nao : public psi_initializer +class psi_init_nao : public psi_initializer { private: using Real = typename GetTypeReal::type; public: - psi_initializer_nao() + psi_init_nao() { this->method_ = "nao"; }; - ~psi_initializer_nao(){}; + ~psi_init_nao(){}; virtual void init_psig(T* psig, const int& ik) override; diff --git a/source/source_psi/psi_initializer_nao_random.cpp b/source/source_psi/psi_init_nao_random.cpp similarity index 66% rename from source/source_psi/psi_initializer_nao_random.cpp rename to source/source_psi/psi_init_nao_random.cpp index 024a94ea58..e3e2b8e89c 100644 --- a/source/source_psi/psi_initializer_nao_random.cpp +++ b/source/source_psi/psi_init_nao_random.cpp @@ -1,9 +1,9 @@ -#include "psi_initializer_nao_random.h" +#include "psi_init_nao_random.h" #include "source_io/module_parameter/parameter.h" template -void psi_initializer_nao_random::initialize(const Structure_Factor* sf, +void psi_init_nao_random::initialize(const Structure_Factor* sf, const ModulePW::PW_Basis_K* pw_wfc, const UnitCell* p_ucell, const K_Vectors* p_kv_in, @@ -11,14 +11,14 @@ void psi_initializer_nao_random::initialize(const Structure_Factor* sf, const pseudopot_cell_vnl* p_pspot_nl, const int& rank) { - psi_initializer_nao::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); + psi_init_nao::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); } template -void psi_initializer_nao_random::init_psig(T* psig, const int& ik) +void psi_init_nao_random::init_psig(T* psig, const int& ik) { double rm = this->mixing_coef_; - psi_initializer_nao::init_psig(psig, ik); + psi_init_nao::init_psig(psig, ik); const int npol = PARAM.globalv.npol; const int nbasis = this->pw_wfc_->npwk_max * npol; psi::Psi psi_random(1, this->nbands_start_, nbasis, nbasis, true); @@ -33,8 +33,8 @@ void psi_initializer_nao_random::init_psig(T* psig, const int& ik) } } -template class psi_initializer_nao_random>; -template class psi_initializer_nao_random>; +template class psi_init_nao_random>; +template class psi_init_nao_random>; // gamma point calculation -template class psi_initializer_nao_random; -template class psi_initializer_nao_random; \ No newline at end of file +template class psi_init_nao_random; +template class psi_init_nao_random; \ No newline at end of file diff --git a/source/source_psi/psi_initializer_nao_random.h b/source/source_psi/psi_init_nao_random.h similarity index 76% rename from source/source_psi/psi_initializer_nao_random.h rename to source/source_psi/psi_init_nao_random.h index 10613039ee..dbe07d8c77 100644 --- a/source/source_psi/psi_initializer_nao_random.h +++ b/source/source_psi/psi_init_nao_random.h @@ -1,27 +1,27 @@ -#ifndef PSI_INITIALIZER_NAO_RANDOM_H -#define PSI_INITIALIZER_NAO_RANDOM_H +#ifndef PSI_INIT_NAO_RANDOM_H +#define PSI_INIT_NAO_RANDOM_H #include "source_cell/parallel_kpoints.h" #include "source_pw/module_pwdft/vnl_pw.h" -#include "psi_initializer_nao.h" +#include "psi_init_nao.h" /* Psi (planewave based wavefunction) initializer: numerical atomic orbital + random method */ template -class psi_initializer_nao_random : public psi_initializer_nao +class psi_init_nao_random : public psi_init_nao { private: using Real = typename GetTypeReal::type; public: - psi_initializer_nao_random() + psi_init_nao_random() { this->method_ = "nao+random"; this->mixing_coef_ = 0.05; }; - ~psi_initializer_nao_random(){}; + ~psi_init_nao_random(){}; - /// @brief initialize the psi_initializer with external data and methods + /// @brief initialize the psi_init with external data and methods virtual void initialize(const Structure_Factor*, //< structure factor const ModulePW::PW_Basis_K*, //< planewave basis const UnitCell*, //< unit cell diff --git a/source/source_psi/psi_init_random.cpp b/source/source_psi/psi_init_random.cpp new file mode 100644 index 0000000000..697a4476ad --- /dev/null +++ b/source/source_psi/psi_init_random.cpp @@ -0,0 +1,31 @@ +#include "psi_init_random.h" +#include "source_io/module_parameter/parameter.h" + +template +void psi_init_random::initialize(const Structure_Factor* sf, + const ModulePW::PW_Basis_K* pw_wfc, + const UnitCell* p_ucell, + const K_Vectors* p_kv_in, + const int& random_seed, + const pseudopot_cell_vnl* p_pspot_nl, + const int& rank) +{ + psi_initializer::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); + this->ixy2is_.clear(); + this->ixy2is_.resize(this->pw_wfc_->fftnxy); + this->pw_wfc_->getfftixy2is(this->ixy2is_.data()); + this->nbands_start_ = PARAM.inp.nbands; + this->nbands_complem_ = 0; +} + +template +void psi_init_random::init_psig(T* psig, const int& ik) +{ + this->random_t(psig, 0, this->nbands_start_, ik); +} + +template class psi_init_random>; +template class psi_init_random>; +// gamma point calculation +template class psi_init_random; +template class psi_init_random; diff --git a/source/source_psi/psi_initializer_random.h b/source/source_psi/psi_init_random.h similarity index 80% rename from source/source_psi/psi_initializer_random.h rename to source/source_psi/psi_init_random.h index cffa907e98..8d66035ec6 100644 --- a/source/source_psi/psi_initializer_random.h +++ b/source/source_psi/psi_init_random.h @@ -1,5 +1,5 @@ -#ifndef PSI_INITIALIZER_RANDOM_H -#define PSI_INITIALIZER_RANDOM_H +#ifndef PSI_INIT_RANDOM_H +#define PSI_INIT_RANDOM_H #include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer.h" @@ -8,22 +8,22 @@ Psi (planewave based wavefunction) initializer: random method */ template -class psi_initializer_random : public psi_initializer +class psi_init_random : public psi_initializer { private: using Real = typename GetTypeReal::type; public: - psi_initializer_random() + psi_init_random() { this->method_ = "random"; }; - ~psi_initializer_random(){}; + ~psi_init_random(){}; /// @brief calculate and output planewave wavefunction /// @param ik kpoint index /// @return initialized planewave wavefunction (psi::Psi>*) virtual void init_psig(T* psig, const int& ik) override; - /// @brief initialize the psi_initializer with external data and methods + /// @brief initialize the psi_init with external data and methods virtual void initialize(const Structure_Factor*, //< structure factor const ModulePW::PW_Basis_K*, //< planewave basis const UnitCell*, //< unit cell diff --git a/source/source_psi/psi_initializer_random.cpp b/source/source_psi/psi_initializer_random.cpp deleted file mode 100644 index 80f9a371c4..0000000000 --- a/source/source_psi/psi_initializer_random.cpp +++ /dev/null @@ -1,39 +0,0 @@ -#include "psi_initializer_random.h" -#ifdef __MPI -#include -#endif -#include "source_base/parallel_global.h" -#include "source_base/timer.h" -#include "source_cell/parallel_kpoints.h" -#include "source_io/module_parameter/parameter.h" - -template -void psi_initializer_random::initialize(const Structure_Factor* sf, - const ModulePW::PW_Basis_K* pw_wfc, - const UnitCell* p_ucell, - const K_Vectors* p_kv_in, - const int& random_seed, - const pseudopot_cell_vnl* p_pspot_nl, - const int& rank) -{ - psi_initializer::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank); - this->ixy2is_.clear(); - this->ixy2is_.resize(this->pw_wfc_->fftnxy); - this->pw_wfc_->getfftixy2is(this->ixy2is_.data()); - this->nbands_start_ = PARAM.inp.nbands; - this->nbands_complem_ = 0; -} - -template -void psi_initializer_random::init_psig(T* psig, const int& ik) -{ - ModuleBase::timer::tick("psi_init_random", "init_psig"); - this->random_t(psig, 0, this->nbands_start_, ik); - ModuleBase::timer::tick("psi_init_random", "init_psig"); -} - -template class psi_initializer_random>; -template class psi_initializer_random>; -// gamma point calculation -template class psi_initializer_random; -template class psi_initializer_random; diff --git a/source/source_psi/psi_init.cpp b/source/source_psi/psi_prepare.cpp similarity index 89% rename from source/source_psi/psi_init.cpp rename to source/source_psi/psi_prepare.cpp index 79d2074d38..e7c881c62e 100644 --- a/source/source_psi/psi_init.cpp +++ b/source/source_psi/psi_prepare.cpp @@ -1,4 +1,4 @@ -#include "psi_init.h" +#include "psi_prepare.h" #include "source_base/macros.h" #include "source_base/memory.h" @@ -7,17 +7,17 @@ #include "source_base/tool_quit.h" #include "source_hsolver/diago_iter_assist.h" #include "source_io/module_parameter/parameter.h" -#include "source_psi/psi_initializer_atomic.h" -#include "source_psi/psi_initializer_atomic_random.h" -#include "source_psi/psi_initializer_file.h" -#include "source_psi/psi_initializer_nao.h" -#include "source_psi/psi_initializer_nao_random.h" -#include "source_psi/psi_initializer_random.h" +#include "source_psi/psi_init_atomic.h" +#include "source_psi/psi_init_atomic_random.h" +#include "source_psi/psi_init_file.h" +#include "source_psi/psi_init_nao.h" +#include "source_psi/psi_init_nao_random.h" +#include "source_psi/psi_init_random.h" namespace psi { template -PSIInit::PSIInit(const std::string& init_wfc_in, +PSIPrepare::PSIPrepare(const std::string& init_wfc_in, const std::string& ks_solver_in, const std::string& basis_type_in, const int& rank_in, @@ -34,21 +34,21 @@ PSIInit::PSIInit(const std::string& init_wfc_in, } template -void PSIInit::prepare_init(const int& random_seed) +void PSIPrepare::prepare_init(const int& random_seed) { // under restriction of C++11, std::unique_ptr can not be allocate via std::make_unique // use new instead, but will cause asymmetric allocation and deallocation, in literal aspect - ModuleBase::timer::tick("PSIInit", "prepare_init"); + ModuleBase::timer::tick("PSIPrepare", "prepare_init"); this->psi_initer.reset(); if (this->init_wfc == "random") { - this->psi_initer = std::unique_ptr>(new psi_initializer_random()); + this->psi_initer = std::unique_ptr>(new psi_init_random()); GlobalV::ofs_running << "\n Using RANDOM starting wave functions for all " << PARAM.inp.nbands << " bands\n"; } else if (this->init_wfc == "file") { - this->psi_initer = std::unique_ptr>(new psi_initializer_file()); + this->psi_initer = std::unique_ptr>(new psi_init_file()); GlobalV::ofs_running << "\n Using FILE starting wave functions\n"; } else if ((this->init_wfc.substr(0, 6) == "atomic") && (this->ucell.natomwfc == 0)) @@ -64,8 +64,7 @@ void PSIInit::prepare_init(const int& random_seed) " 1) A pseudopotential file that includes atomic wavefunctions (with PP_PSWFC), or\n" " 2) Numerical atomic orbitals with 'init_wfc = nao' or 'nao+random' if available.\n" << std::endl; - this->psi_initer = std::unique_ptr>(new psi_initializer_random()); - + this->psi_initer = std::unique_ptr>(new psi_init_random()); } else if (this->init_wfc == "atomic" || (this->init_wfc == "atomic+random" && this->ucell.natomwfc < PARAM.inp.nbands)) @@ -82,22 +81,22 @@ void PSIInit::prepare_init(const int& random_seed) GlobalV::ofs_running << "\n Using ATOMIC starting wave functions for all " << this->ucell.natomwfc << " atomic orbitals" << " (covers " << PARAM.inp.nbands << " bands)\n"; } - this->psi_initer = std::unique_ptr>(new psi_initializer_atomic()); + this->psi_initer = std::unique_ptr>(new psi_init_atomic()); } else if (this->init_wfc == "atomic+random") { - this->psi_initer = std::unique_ptr>(new psi_initializer_atomic_random()); + this->psi_initer = std::unique_ptr>(new psi_init_atomic_random()); GlobalV::ofs_running << "\n Using ATOMIC+RANDOM starting wave functions with " << this->ucell.natomwfc << " atomic orbitals\n"; } else if (this->init_wfc == "nao") { - this->psi_initer = std::unique_ptr>(new psi_initializer_nao()); + this->psi_initer = std::unique_ptr>(new psi_init_nao()); GlobalV::ofs_running << "\n Using NAO starting wave functions\n"; } else if (this->init_wfc == "nao+random") { - this->psi_initer = std::unique_ptr>(new psi_initializer_nao_random()); + this->psi_initer = std::unique_ptr>(new psi_init_nao_random()); GlobalV::ofs_running << "\n Using NAO+RANDOM starting wave functions\n"; } else @@ -108,11 +107,11 @@ void PSIInit::prepare_init(const int& random_seed) this->psi_initer->initialize(&sf, &pw_wfc, &ucell, &kv, random_seed, &nlpp, rank); this->psi_initer->tabulate(); - ModuleBase::timer::tick("PSIInit", "prepare_init"); + ModuleBase::timer::tick("PSIPrepare", "prepare_init"); } template -void PSIInit::initialize_psi(Psi>* psi, +void PSIPrepare::initialize_psi(Psi>* psi, psi::Psi* kspw_psi, hamilt::Hamilt* p_hamilt, std::ofstream& ofs_running) @@ -125,7 +124,7 @@ void PSIInit::initialize_psi(Psi>* psi, { return; } - ModuleBase::timer::tick("PSIInit", "initialize_psi"); + ModuleBase::timer::tick("PSIPrepare", "initialize_psi"); const int nbands_start = this->psi_initer->nbands_start(); const int nbands_l = psi->get_nbands(); @@ -257,11 +256,11 @@ void PSIInit::initialize_psi(Psi>* psi, } } - ModuleBase::timer::tick("PSIInit", "initialize_psi"); + ModuleBase::timer::tick("PSIPrepare", "initialize_psi"); } template -void PSIInit::initialize_lcao_in_pw(Psi* psi_local, std::ofstream& ofs_running) +void PSIPrepare::initialize_lcao_in_pw(Psi* psi_local, std::ofstream& ofs_running) { ofs_running << " START WAVEFUNCTION: LCAO_IN_PW, psi initialization skipped " << std::endl; assert(this->psi_initer->method() == "nao"); @@ -294,10 +293,10 @@ void allocate_psi(Psi>*& psi, ModuleBase::Memory::record("Psi_PW", memory_cost); } -template class PSIInit, base_device::DEVICE_CPU>; -template class PSIInit, base_device::DEVICE_CPU>; +template class PSIPrepare, base_device::DEVICE_CPU>; +template class PSIPrepare, base_device::DEVICE_CPU>; #if ((defined __CUDA) || (defined __ROCM)) -template class PSIInit, base_device::DEVICE_GPU>; -template class PSIInit, base_device::DEVICE_GPU>; +template class PSIPrepare, base_device::DEVICE_GPU>; +template class PSIPrepare, base_device::DEVICE_GPU>; #endif } // namespace psi diff --git a/source/source_psi/psi_init.h b/source/source_psi/psi_prepare.h similarity index 94% rename from source/source_psi/psi_init.h rename to source/source_psi/psi_prepare.h index f594009ed4..c6406a1063 100644 --- a/source/source_psi/psi_init.h +++ b/source/source_psi/psi_prepare.h @@ -1,17 +1,17 @@ -#ifndef PSI_INIT_H -#define PSI_INIT_H +#ifndef PSI_PREPARE_H +#define PSI_PREPARE_H #include "source_hamilt/hamilt.h" #include "source_psi/psi_initializer.h" namespace psi { -// This class is used to initialize the wavefunction +// This class is used to prepare the wavefunction template -class PSIInit +class PSIPrepare { public: - PSIInit(const std::string& init_wfc_in, + PSIPrepare(const std::string& init_wfc_in, const std::string& ks_solver_in, const std::string& basis_type_in, const int& rank, @@ -20,7 +20,7 @@ class PSIInit const K_Vectors& kv_in, const pseudopot_cell_vnl& nlpp, const ModulePW::PW_Basis_K& pw_wfc); - ~PSIInit(){}; + ~PSIPrepare(){}; ///@brief prepare the wavefunction initialization void prepare_init(const int& random_seed); diff --git a/source/source_psi/setup_psi.h b/source/source_psi/setup_psi.h index d73ddb0659..a4c0f11d3e 100644 --- a/source/source_psi/setup_psi.h +++ b/source/source_psi/setup_psi.h @@ -1,7 +1,7 @@ #ifndef SETUP_PSI_H #define SETUP_PSI_H -#include "source_psi/psi_init.h" +#include "source_psi/psi_prepare.h" #include "source_cell/klist.h" #include "source_io/module_parameter/input_parameter.h" #include "source_basis/module_ao/parallel_orbitals.h" // use para_orb diff --git a/source/source_psi/setup_psi_pw.cpp b/source/source_psi/setup_psi_pw.cpp index f5f0ae6005..14e564c4fb 100644 --- a/source/source_psi/setup_psi_pw.cpp +++ b/source/source_psi/setup_psi_pw.cpp @@ -17,7 +17,7 @@ void Setup_Psi_pw::before_runner( const Input_para &inp) { //! Allocate and initialize psi - this->p_psi_init = new psi::PSIInit(inp.init_wfc, + this->p_psi_init = new psi::PSIPrepare(inp.init_wfc, inp.ks_solver, inp.basis_type, GlobalV::MY_RANK, ucell, sf, kv, ppcell, pw_wfc); diff --git a/source/source_psi/setup_psi_pw.h b/source/source_psi/setup_psi_pw.h index 7930baed5f..13bf593f37 100644 --- a/source/source_psi/setup_psi_pw.h +++ b/source/source_psi/setup_psi_pw.h @@ -1,7 +1,7 @@ #ifndef SETUP_PSI_PW_H #define SETUP_PSI_PW_H -#include "source_psi/psi_init.h" +#include "source_psi/psi_prepare.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" @@ -38,7 +38,7 @@ class Setup_Psi_pw psi::Psi, Device>* psi_d = nullptr; // psi_initializer controller - psi::PSIInit* p_psi_init = nullptr; + psi::PSIPrepare* p_psi_init = nullptr; bool already_initpsi = false; diff --git a/source/source_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt index 196b1ed47c..628fc10342 100644 --- a/source/source_psi/test/CMakeLists.txt +++ b/source/source_psi/test/CMakeLists.txt @@ -17,10 +17,10 @@ AddTest( ../../source_cell/parallel_kpoints.cpp ../../source_cell/test/support/mock_unitcell.cpp ../../source_io/orb_io.cpp - ../../source_io/write_pao.cpp - ../../source_io/read_wfc_pw.cpp + ../../source_io/module_output/write_pao.cpp + ../../source_io/module_wf/read_wfc_pw.cpp ../../source_io/binstream.cpp - ../../source_io/filename.cpp + ../../source_io/module_output/filename.cpp ) endif() diff --git a/source/source_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp index cc702d5697..3ae38cbc21 100644 --- a/source/source_psi/test/psi_initializer_unit_test.cpp +++ b/source/source_psi/test/psi_initializer_unit_test.cpp @@ -3,11 +3,11 @@ #include "source_io/module_parameter/parameter.h" #undef private #include "../psi_initializer.h" -#include "../psi_initializer_atomic.h" -#include "../psi_initializer_atomic_random.h" -#include "../psi_initializer_nao.h" -#include "../psi_initializer_nao_random.h" -#include "../psi_initializer_random.h" +#include "../psi_init_atomic.h" +#include "../psi_init_atomic_random.h" +#include "../psi_init_nao.h" +#include "../psi_init_nao_random.h" +#include "../psi_init_random.h" #include "source_pw/module_pwdft/vl_pw.h" #include "source_cell/klist.h" @@ -272,32 +272,32 @@ class PsiIntializerUnitTest : public ::testing::Test { }; TEST_F(PsiIntializerUnitTest, ConstructorRandom) { - this->psi_init = new psi_initializer_random>(); + this->psi_init = new psi_init_random>(); EXPECT_EQ("random", this->psi_init->method()); } TEST_F(PsiIntializerUnitTest, ConstructorAtomic) { - this->psi_init = new psi_initializer_atomic>(); + this->psi_init = new psi_init_atomic>(); EXPECT_EQ("atomic", this->psi_init->method()); } TEST_F(PsiIntializerUnitTest, ConstructorAtomicRandom) { - this->psi_init = new psi_initializer_atomic_random>(); + this->psi_init = new psi_init_atomic_random>(); EXPECT_EQ("atomic+random", this->psi_init->method()); } TEST_F(PsiIntializerUnitTest, ConstructorNao) { - this->psi_init = new psi_initializer_nao>(); + this->psi_init = new psi_init_nao>(); EXPECT_EQ("nao", this->psi_init->method()); } TEST_F(PsiIntializerUnitTest, ConstructorNaoRandom) { - this->psi_init = new psi_initializer_nao_random>(); + this->psi_init = new psi_init_nao_random>(); EXPECT_EQ("nao+random", this->psi_init->method()); } TEST_F(PsiIntializerUnitTest, CastToT) { - this->psi_init = new psi_initializer_random>(); + this->psi_init = new psi_init_random>(); std::complex cd = {1.0, 2.0}; std::complex cf = {1.0, 2.0}; double d = 1.0; @@ -310,7 +310,7 @@ TEST_F(PsiIntializerUnitTest, CastToT) { TEST_F(PsiIntializerUnitTest, CalPsigRandom) { PARAM.input.init_wfc = "random"; - this->psi_init = new psi_initializer_random>(); + this->psi_init = new psi_init_random>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -329,7 +329,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigRandom) { TEST_F(PsiIntializerUnitTest, CalPsigAtomic) { PARAM.input.init_wfc = "atomic"; - this->psi_init = new psi_initializer_atomic>(); + this->psi_init = new psi_init_atomic>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -352,7 +352,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigAtomicSoc) { PARAM.sys.npol = 2; this->p_ucell->atoms[0].ncpp.has_so = false; this->p_ucell->natomwfc *= 2; - this->psi_init = new psi_initializer_atomic>(); + this->psi_init = new psi_init_atomic>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -379,7 +379,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigAtomicSocHasSo) { PARAM.sys.npol = 2; this->p_ucell->atoms[0].ncpp.has_so = true; this->p_ucell->natomwfc *= 2; - this->psi_init = new psi_initializer_atomic>(); + this->psi_init = new psi_init_atomic>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -402,7 +402,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigAtomicSocHasSo) { TEST_F(PsiIntializerUnitTest, CalPsigAtomicRandom) { PARAM.input.init_wfc = "atomic+random"; - this->psi_init = new psi_initializer_atomic_random>(); + this->psi_init = new psi_init_atomic_random>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -421,7 +421,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigAtomicRandom) { TEST_F(PsiIntializerUnitTest, CalPsigNao) { PARAM.input.init_wfc = "nao"; - this->psi_init = new psi_initializer_nao>(); + this->psi_init = new psi_init_nao>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -440,7 +440,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigNao) { TEST_F(PsiIntializerUnitTest, CalPsigNaoRandom) { PARAM.input.init_wfc = "nao+random"; - this->psi_init = new psi_initializer_nao_random>(); + this->psi_init = new psi_init_nao_random>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -464,7 +464,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigNaoSoc) { this->p_ucell->atoms[0].ncpp.has_so = false; PARAM.sys.domag = false; PARAM.sys.domag_z = false; - this->psi_init = new psi_initializer_nao>(); + this->psi_init = new psi_init_nao>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -488,7 +488,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigNaoSocHasSo) { this->p_ucell->atoms[0].ncpp.has_so = true; PARAM.sys.domag = false; PARAM.sys.domag_z = false; - this->psi_init = new psi_initializer_nao>(); + this->psi_init = new psi_init_nao>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, @@ -512,7 +512,7 @@ TEST_F(PsiIntializerUnitTest, CalPsigNaoSocHasSoDOMAG) { this->p_ucell->atoms[0].ncpp.has_so = true; PARAM.sys.domag = true; PARAM.sys.domag_z = false; - this->psi_init = new psi_initializer_nao>(); + this->psi_init = new psi_init_nao>(); this->psi_init->initialize(this->p_sf, this->p_pw_wfc, this->p_ucell, diff --git a/source/source_pw/module_ofdft/ml_base.h b/source/source_pw/module_ofdft/ml_base.h index c427ccc042..c0ec00c11e 100644 --- a/source/source_pw/module_ofdft/ml_base.h +++ b/source/source_pw/module_ofdft/ml_base.h @@ -9,7 +9,7 @@ #ifdef __MLALGO #include "source_pw/module_ofdft/ml_tools/nn_of.h" -#include "source_io/cal_mlkedf_descriptors.h" +#include "source_io/module_ml/cal_mlkedf_descriptors.h" // The ML_Base class encapsulates common functionality for Machine Learning based // constructs in OFDFT and EXX. diff --git a/source/source_pw/module_ofdft/of_stress_pw.cpp b/source/source_pw/module_ofdft/of_stress_pw.cpp index 04d097851c..479b078e04 100644 --- a/source/source_pw/module_ofdft/of_stress_pw.cpp +++ b/source/source_pw/module_ofdft/of_stress_pw.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_hamilt/module_vdw/vdw.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" // Since the kinetic stress of OFDFT is calculated by kinetic functionals in esolver_of.cpp, here we regard it as an // input variable. diff --git a/source/source_pw/module_pwdft/forces.cpp b/source/source_pw/module_pwdft/forces.cpp index fbcebe6304..b5cef87e20 100644 --- a/source/source_pw/module_pwdft/forces.cpp +++ b/source/source_pw/module_pwdft/forces.cpp @@ -1,7 +1,7 @@ #include "forces.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" // new #include "source_base/complexmatrix.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/module_pwdft/forces_cc.cpp b/source/source_pw/module_pwdft/forces_cc.cpp index fd8b3ac20c..7788ed2af5 100644 --- a/source/source_pw/module_pwdft/forces_cc.cpp +++ b/source/source_pw/module_pwdft/forces_cc.cpp @@ -1,7 +1,7 @@ #include "forces.h" #include "stress_func.h" #include "source_io/module_parameter/parameter.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" // new #include "source_base/complexmatrix.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/module_pwdft/forces_scc.cpp b/source/source_pw/module_pwdft/forces_scc.cpp index d77ee3bf2a..7134232416 100644 --- a/source/source_pw/module_pwdft/forces_scc.cpp +++ b/source/source_pw/module_pwdft/forces_scc.cpp @@ -1,5 +1,5 @@ #include "forces.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "stress_func.h" // new #include "source_base/complexmatrix.h" diff --git a/source/source_pw/module_pwdft/setup_pwrho.cpp b/source/source_pw/module_pwdft/setup_pwrho.cpp index e08ee71d23..156c5b27bb 100644 --- a/source/source_pw/module_pwdft/setup_pwrho.cpp +++ b/source/source_pw/module_pwdft/setup_pwrho.cpp @@ -1,5 +1,5 @@ #include "source_pw/module_pwdft/setup_pwrho.h" -#include "source_io/print_info.h" // use print_rhofft +#include "source_io/module_output/print_info.h" // use print_rhofft #include "source_base/parallel_comm.h" // use POOL_WORLD void pw::setup_pwrho( diff --git a/source/source_pw/module_pwdft/setup_pwwfc.cpp b/source/source_pw/module_pwdft/setup_pwwfc.cpp index cd06c917fc..995e7b7f42 100644 --- a/source/source_pw/module_pwdft/setup_pwwfc.cpp +++ b/source/source_pw/module_pwdft/setup_pwwfc.cpp @@ -1,7 +1,7 @@ #include "source_pw/module_pwdft/setup_pwwfc.h" // pw_wfc #include "source_base/parallel_comm.h" // POOL_WORLD #include "source_base/parallel_reduce.h" // Parallel_Reduce -#include "source_io/print_info.h" // print information +#include "source_io/module_output/print_info.h" // print information void pw::teardown_pwwfc(ModulePW::PW_Basis_K* &pw_wfc) { diff --git a/source/source_pw/module_pwdft/stress_pw.cpp b/source/source_pw/module_pwdft/stress_pw.cpp index 8cd8959ff9..8fe96823bb 100644 --- a/source/source_pw/module_pwdft/stress_pw.cpp +++ b/source/source_pw/module_pwdft/stress_pw.cpp @@ -3,7 +3,7 @@ #include "source_base/timer.h" #include "source_base/global_variable.h" // use GlobalC #include "source_hamilt/module_vdw/vdw.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info diff --git a/source/source_pw/module_pwdft/test/CMakeLists.txt b/source/source_pw/module_pwdft/test/CMakeLists.txt index 8a05dfdf2a..e508bca485 100644 --- a/source/source_pw/module_pwdft/test/CMakeLists.txt +++ b/source/source_pw/module_pwdft/test/CMakeLists.txt @@ -33,7 +33,7 @@ AddTest( LIBS parameter ${math_libs} base device planewave SOURCES structure_factor_test.cpp ../structure_factor.cpp ../parallel_grid.cpp ../../../source_cell/unitcell.cpp - ../../../source_io/output.cpp + ../../../source_io/module_output/output.cpp ../../../source_cell/update_cell.cpp ../../../source_cell/bcast_cell.cpp ../../../source_cell/print_cell.cpp diff --git a/source/source_pw/module_stodft/sto_forces.cpp b/source/source_pw/module_stodft/sto_forces.cpp index 47a91f3dde..4e57ae98c7 100644 --- a/source/source_pw/module_stodft/sto_forces.cpp +++ b/source/source_pw/module_stodft/sto_forces.cpp @@ -5,7 +5,7 @@ #include "source_estate/elecstate.h" #include "source_estate/module_pot/efield.h" #include "source_estate/module_pot/gatefield.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/module_parameter/parameter.h" #include "source_pw/module_pwdft/fs_nonlocal_tools.h" diff --git a/source/source_pw/module_stodft/sto_stress_pw.cpp b/source/source_pw/module_stodft/sto_stress_pw.cpp index 8fbe01dc89..224bc6fbcb 100644 --- a/source/source_pw/module_stodft/sto_stress_pw.cpp +++ b/source/source_pw/module_stodft/sto_stress_pw.cpp @@ -4,7 +4,7 @@ #include "source_pw/module_pwdft/fs_kin_tools.h" #include "source_pw/module_pwdft/fs_nonlocal_tools.h" #include "source_pw/module_pwdft/structure_factor.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/module_parameter/parameter.h" template diff --git a/source/source_relax/relax_driver.cpp b/source/source_relax/relax_driver.cpp index 434015e5ca..06ed682e1b 100644 --- a/source/source_relax/relax_driver.cpp +++ b/source/source_relax/relax_driver.cpp @@ -3,8 +3,8 @@ #include "source_base/global_file.h" #include "source_io/cif_io.h" #include "source_io/json_output/output_info.h" -#include "source_io/output_log.h" -#include "source_io/print_info.h" +#include "source_io/module_output/output_log.h" +#include "source_io/module_output/print_info.h" #include "source_io/read_exit_file.h" #include "source_io/module_parameter/parameter.h" #include "source_cell/print_cell.h" diff --git a/source/source_relax/test/CMakeLists.txt b/source/source_relax/test/CMakeLists.txt index f55360dd00..d157cc721c 100644 --- a/source/source_relax/test/CMakeLists.txt +++ b/source/source_relax/test/CMakeLists.txt @@ -19,7 +19,7 @@ AddTest( ../../source_base/global_function.cpp ../../source_base/complexmatrix.cpp ../../source_base/matrix.cpp ../../source_base/complexarray.cpp ../../source_base/tool_quit.cpp ../../source_base/realarray.cpp ../../source_base/module_external/blas_connector_base.cpp ../../source_base/module_external/blas_connector_vector.cpp ../../source_base/module_external/blas_connector_matrix.cpp - ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_io/output.cpp + ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_io/module_output/output.cpp LIBS parameter ${math_libs} ) @@ -27,7 +27,7 @@ list(APPEND cell_source_files ../../source_cell/update_cell.cpp ../../source_cell/bcast_cell.cpp ../../source_cell/print_cell.cpp - ../../source_io/output.cpp + ../../source_io/module_output/output.cpp ) AddTest( TARGET lattice_change_methods_test