Reorganize the source_psi and source_io directories#6923
Merged
mohanchen merged 65 commits intodeepmodeling:developfrom Feb 1, 2026
Merged
Reorganize the source_psi and source_io directories#6923mohanchen merged 65 commits intodeepmodeling:developfrom
mohanchen merged 65 commits intodeepmodeling:developfrom
Conversation
1. Remove #ifdef __MPI from timer code, encapsulate in timer_wrapper.h 2. Move ESolver clean logic to after_all_runners method 3. Replace clean_esolver calls with direct delete p_esolver 4. Remove #ifdef __MPI from delete p_esolver 5. Add Cblacs_exit(1) in after_all_runners for LCAO calculations
…module_pwdft directory
…tory and clean up
This commit includes: 1. Renamed files in module_pwdft directory: - VL_in_pw.cpp/h → vl_pw.cpp/h - VNL_in_pw.cpp/h → vnl_pw.cpp/h - VNL_grad_pw.cpp → vnl_pw_grad.cpp - VSep_in_pw.cpp/h → vsep_pw.cpp/h 2. Updated CMakeLists.txt and Makefile.Objects to use new filenames 3. Updated include paths in 41 files across the codebase: - source_cell/test/klist_test.cpp and klist_test_para.cpp - source_esolver/esolver_fp.h, esolver_ks_pw.cpp, esolver_ks_pw.h - source_estate/module_pot/pot_sep.h, potential_new.h, setup_estate_pw.h - source_estate/test/elecstate_pw_test.cpp - source_io/test/for_testing_input_conv.h, for_testing_klist.h - source_lcao/LCAO_set.h - source_psi/psi_initializer.h and related files - source_pw/module_ofdft/of_stress_pw.h - source_pw/module_pwdft/* (multiple files) - source_pw/module_stodft/sto_stress_pw.h 4. Verified compilation success with make -j30 The renaming follows consistent naming conventions and makes filenames more concise.
This commit fixes the CI/CD build error by updating references to the old operator_pw directory structure: 1. Updated source/source_hsolver/test/CMakeLists.txt: - Changed all 7 references from '../../source_pw/module_pwdft/operator_pw/operator_pw.cpp' to '../../source_pw/module_pwdft/op_pw.cpp' 2. Updated source/source_hsolver/test/diago_mock.h: - Changed '#include "source_pw/module_pwdft/operator_pw/operator_pw.h"' to '#include "source_pw/module_pwdft/op_pw.h"' The operator_pw directory has been renamed and its files moved to the module_pwdft root directory with op_pw_ prefixes, so these path updates are necessary to ensure CI/CD builds succeed.
This commit includes: 1. Renamed psi_initializer* files to psi_init*: - psi_initializer_atomic.cpp/h → psi_init_atomic.cpp/h - psi_initializer_atomic_random.cpp/h → psi_init_atomic_random.cpp/h - psi_initializer_file.cpp/h → psi_init_file.cpp/h - psi_initializer_nao.cpp/h → psi_init_nao.cpp/h - psi_initializer_nao_random.cpp/h → psi_init_nao_random.cpp/h - psi_initializer_random.cpp/h → psi_init_random.cpp/h 2. Renamed psi_init* files to psi_prepare*: - psi_init.cpp → psi_prepare.cpp - psi_init.h → psi_prepare.h 3. Updated all references to the renamed files: - Updated include directives in all affected files - Updated class names and constructor names - Updated template instantiations - Updated inheritance relationships - Updated CMakeLists.txt to use new filenames - Updated Makefile.Objects to use new filenames - Updated to_wannier90_lcao_in_pw.cpp to use new filenames 4. Fixed compilation errors and ensured CPU version builds successfully The changes follow consistent naming conventions and improve code organization.
This commit includes the following changes: 1. Moved to_wannier90 files from source_io to module_wannier directory: - source/source_io/to_wannier90.cpp -> source/source_io/module_wannier/to_wannier90.cpp - source/source_io/to_wannier90.h -> source/source_io/module_wannier/to_wannier90.h - source/source_io/to_wannier90_lcao.cpp -> source/source_io/module_wannier/to_wannier90_lcao.cpp - source/source_io/to_wannier90_lcao.h -> source/source_io/module_wannier/to_wannier90_lcao.h - source/source_io/to_wannier90_lcao_in_pw.cpp -> source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp - source/source_io/to_wannier90_lcao_in_pw.h -> source/source_io/module_wannier/to_wannier90_lcao_in_pw.h - source/source_io/to_wannier90_pw.cpp -> source/source_io/module_wannier/to_wannier90_pw.cpp - source/source_io/to_wannier90_pw.h -> source/source_io/module_wannier/to_wannier90_pw.h 2. Updated include directives in affected files: - source/source_io/ctrl_scf_lcao.cpp: Updated to_wannier90_lcao.h include path - source/source_esolver/esolver_ks_lcaopw.cpp: Updated to_wannier90_lcao_in_pw.h include path - source/source_io/ctrl_output_pw.cpp: Updated to_wannier90_pw.h include path - Updated include paths in all moved files to use relative paths 3. Updated build system files: - source/source_io/CMakeLists.txt: Added module_wannier/to_wannier90* files - source/Makefile.Objects: Updated paths for all moved files 4. Fixed relative path issues in module_wannier files: - Updated binstream.h include to use ../binstream.h - Updated other relative include paths as needed All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved read_input files from source_io to module_parameter directory: - source/source_io/read_input.cpp -> source/source_io/module_parameter/read_input.cpp - source/source_io/read_input.h -> source/source_io/module_parameter/read_input.h - source/source_io/read_input_item_deepks.cpp -> source/source_io/module_parameter/read_input_item_deepks.cpp - source/source_io/read_input_item_elec_stru.cpp -> source/source_io/module_parameter/read_input_item_elec_stru.cpp - source/source_io/read_input_item_exx_dftu.cpp -> source/source_io/module_parameter/read_input_item_exx_dftu.cpp - source/source_io/read_input_item_md.cpp -> source/source_io/module_parameter/read_input_item_md.cpp - source/source_io/read_input_item_model.cpp -> source/source_io/module_parameter/read_input_item_model.cpp - source/source_io/read_input_item_ofdft.cpp -> source/source_io/module_parameter/read_input_item_ofdft.cpp - source/source_io/read_input_item_other.cpp -> source/source_io/module_parameter/read_input_item_other.cpp - source/source_io/read_input_item_output.cpp -> source/source_io/module_parameter/read_input_item_output.cpp - source/source_io/read_input_item_postprocess.cpp -> source/source_io/module_parameter/read_input_item_postprocess.cpp - source/source_io/read_input_item_relax.cpp -> source/source_io/module_parameter/read_input_item_relax.cpp - source/source_io/read_input_item_sdft.cpp -> source/source_io/module_parameter/read_input_item_sdft.cpp - source/source_io/read_input_item_system.cpp -> source/source_io/module_parameter/read_input_item_system.cpp - source/source_io/read_input_item_tddft.cpp -> source/source_io/module_parameter/read_input_item_tddft.cpp - source/source_io/read_input_tool.h -> source/source_io/module_parameter/read_input_tool.h 2. Updated include directives in affected files: - source/source_io/module_parameter/read_input.h: Updated input_item.h include path to use ../input_item.h - source/source_main/driver.cpp: Updated read_input.h include path to use source_io/module_parameter/read_input.h - source/source_io/parse_args.cpp: Updated read_input.h include path to use module_parameter/read_input.h - source/source_io/read_set_globalv.cpp: Updated read_input.h and read_input_tool.h include paths 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated read_input files paths to use module_parameter/ prefix - source/Makefile.Objects: Updated read_input files paths to use module_parameter/ prefix 4. Fixed relative path issues in module_parameter files: - Updated input_item.h include to use ../input_item.h - Updated other relative include paths as needed All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved berryphase and unk files from source_io to module_unk directory: - source/source_io/berryphase.cpp -> source/source_io/module_unk/berryphase.cpp - source/source_io/berryphase.h -> source/source_io/module_unk/berryphase.h - source/source_io/unk_overlap_lcao.cpp -> source/source_io/module_unk/unk_overlap_lcao.cpp - source/source_io/unk_overlap_lcao.h -> source/source_io/module_unk/unk_overlap_lcao.h - source/source_io/unk_overlap_pw.cpp -> source/source_io/module_unk/unk_overlap_pw.cpp - source/source_io/unk_overlap_pw.h -> source/source_io/module_unk/unk_overlap_pw.h 2. Updated include directives in affected files: - source/source_cell/klist.cpp: Updated berryphase.h include path to use source_io/module_unk/berryphase.h - source/source_esolver/esolver_ks_lcaopw.cpp: Updated berryphase.h include path to use source_io/module_unk/berryphase.h - source/source_esolver/lcao_others.cpp: Updated berryphase.h include path to use source_io/module_unk/berryphase.h - source/source_io/ctrl_output_pw.cpp: Updated berryphase.h include path to use module_unk/berryphase.h - source/source_io/ctrl_scf_lcao.cpp: Updated berryphase.h include path to use module_unk/berryphase.h - source/source_io/input_conv.cpp: Updated berryphase.h include path to use module_unk/berryphase.h - source/source_io/module_unk/berryphase.cpp: Updated complexmatrix.h include path to use ../../source_base/complexmatrix.h 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated berryphase.cpp and unk_overlap_*.cpp paths to use module_unk/ prefix - source/Makefile.Objects: Updated berryphase.o and unk_overlap_*.o paths to use module_unk/ prefix All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved input_conv and input_item files from source_io to module_parameter directory: - source/source_io/input_conv.cpp -> source/source_io/module_parameter/input_conv.cpp - source/source_io/input_conv.h -> source/source_io/module_parameter/input_conv.h - source/source_io/input_item.h -> source/source_io/module_parameter/input_item.h 2. Updated include directives in affected files: - source/source_main/driver.cpp: Updated input_conv.h include path to use source_io/module_parameter/input_conv.h - source/source_esolver/esolver_ks_lcaopw.cpp: Updated input_conv.h include path to use source_io/module_parameter/input_conv.h - source/source_estate/module_pot/H_TDDFT_pw.h: Updated input_conv.h include path to use source_io/module_parameter/input_conv.h - source/source_estate/module_pot/H_TDDFT_pw.cpp: Updated input_conv.h include path to use source_io/module_parameter/input_conv.h - source/source_lcao/FORCE_STRESS.h: Updated input_conv.h include path to use source_io/module_parameter/input_conv.h - source/source_io/module_parameter/input_conv.cpp: Updated input_conv.h include path to use input_conv.h and berryphase.h include path to use ../module_unk/berryphase.h - source/source_io/module_parameter/read_input.h: Updated input_item.h include path to use input_item.h 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated input_conv.cpp path to use module_parameter/input_conv.cpp - source/Makefile.Objects: Updated input_conv.o path to use module_parameter/input_conv.o All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved DOS-related files from source_io to module_dos directory: - source/source_io/cal_dos.cpp -> source/source_io/module_dos/cal_dos.cpp - source/source_io/cal_dos.h -> source/source_io/module_dos/cal_dos.h - source/source_io/cal_ldos.cpp -> source/source_io/module_dos/cal_ldos.cpp - source/source_io/cal_ldos.h -> source/source_io/module_dos/cal_ldos.h - source/source_io/cal_pdos_gamma.cpp -> source/source_io/module_dos/cal_pdos_gamma.cpp - source/source_io/cal_pdos_gamma.h -> source/source_io/module_dos/cal_pdos_gamma.h - source/source_io/cal_pdos_multik.cpp -> source/source_io/module_dos/cal_pdos_multik.cpp - source/source_io/cal_pdos_multik.h -> source/source_io/module_dos/cal_pdos_multik.h - source/source_io/write_dos_lcao.cpp -> source/source_io/module_dos/write_dos_lcao.cpp - source/source_io/write_dos_lcao.h -> source/source_io/module_dos/write_dos_lcao.h - source/source_io/write_dos_pw.cpp -> source/source_io/module_dos/write_dos_pw.cpp - source/source_io/write_dos_pw.h -> source/source_io/module_dos/write_dos_pw.h 2. Updated include directives in affected files: - source/source_io/ctrl_scf_lcao.cpp: Updated write_dos_lcao.h include path to use module_dos/write_dos_lcao.h - source/source_io/ctrl_runner_lcao.cpp: Updated cal_ldos.h include path to use module_dos/cal_ldos.h - source/source_io/ctrl_output_pw.cpp: Updated write_dos_pw.h and cal_ldos.h include paths to use module_dos/ prefix - source/source_io/module_dos/cal_ldos.cpp: Updated cube_io.h include path to use ../cube_io.h - source/source_io/module_dos/cal_pdos_gamma.cpp: Updated write_orb_info.h include path to use ../write_orb_info.h - source/source_io/module_dos/cal_pdos_multik.cpp: Updated write_orb_info.h include path to use ../write_orb_info.h - source/source_io/module_dos/write_dos_lcao.cpp: Updated nscf_fermi_surf.h include path to use ../nscf_fermi_surf.h - source/source_io/module_dos/write_dos_pw.cpp: Updated nscf_fermi_surf.h include path to use ../nscf_fermi_surf.h 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated all DOS-related files paths to use module_dos/ prefix - source/Makefile.Objects: Updated all DOS-related files paths to use module_dos/ prefix All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved to_qo files from source_io to module_qo directory: - source/source_io/to_qo.h -> source/source_io/module_qo/to_qo.h - source/source_io/to_qo_kernel.cpp -> source/source_io/module_qo/to_qo_kernel.cpp - source/source_io/to_qo_mpi.cpp -> source/source_io/module_qo/to_qo_mpi.cpp - source/source_io/to_qo_structures.cpp -> source/source_io/module_qo/to_qo_structures.cpp 2. Updated include directives in affected files: - source/source_io/ctrl_scf_lcao.cpp: Updated to_qo.h include path to use module_qo/to_qo.h - source/source_io/test/to_qo_test.cpp: Updated to_qo.h include path to use module_qo/to_qo.h - source/source_io/module_qo/to_qo_kernel.cpp: Updated to_qo.h include path to use to_qo.h (relative path) - source/source_io/module_qo/to_qo_mpi.cpp: Updated to_qo.h and parallel_common.h include paths to use to_qo.h and ../../source_base/parallel_common.h (relative paths) - source/source_io/module_qo/to_qo_structures.cpp: Updated to_qo.h and parallel_common.h include paths to use to_qo.h and ../../source_base/parallel_common.h (relative paths) 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated to_qo files paths to use module_qo/ prefix - source/Makefile.Objects: Updated to_qo files paths to use module_qo/ prefix All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved mlkedf and npz files from source_io to module_ml directory: - source/source_io/cal_mlkedf_descriptors.cpp -> source/source_io/module_ml/cal_mlkedf_descriptors.cpp - source/source_io/cal_mlkedf_descriptors.h -> source/source_io/module_ml/cal_mlkedf_descriptors.h - source/source_io/write_mlkedf_descriptors.cpp -> source/source_io/module_ml/write_mlkedf_descriptors.cpp - source/source_io/write_mlkedf_descriptors.h -> source/source_io/module_ml/write_mlkedf_descriptors.h - source/source_io/io_npz.cpp -> source/source_io/module_ml/io_npz.cpp - source/source_io/io_npz.h -> source/source_io/module_ml/io_npz.h 2. Updated include directives in affected files: - source/source_estate/module_pot/pot_ml_exx.h: Updated cal_mlkedf_descriptors.h include path to use source_io/module_ml/cal_mlkedf_descriptors.h - source/source_pw/module_ofdft/ml_base.h: Updated cal_mlkedf_descriptors.h include path to use source_io/module_ml/cal_mlkedf_descriptors.h - source/source_io/ctrl_output_pw.cpp: Updated write_mlkedf_descriptors.h include path to use module_ml/write_mlkedf_descriptors.h - source/source_esolver/esolver_dm2rho.cpp: Updated io_npz.h include path to use ../source_io/module_ml/io_npz.h - source/source_io/module_ml/write_mlkedf_descriptors.h: Updated cal_mlkedf_descriptors.h include path to use cal_mlkedf_descriptors.h (relative path) 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated mlkedf and npz files paths to use module_ml/ prefix - source/Makefile.Objects: Updated io_npz.o path to use module_ml/io_npz.o All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved ctrl files from source_io to module_ctrl directory: - source/source_io/ctrl_output_pw.cpp -> source/source_io/module_ctrl/ctrl_output_pw.cpp - source/source_io/ctrl_output_pw.h -> source/source_io/module_ctrl/ctrl_output_pw.h - source/source_io/ctrl_output_fp.cpp -> source/source_io/module_ctrl/ctrl_output_fp.cpp - source/source_io/ctrl_output_fp.h -> source/source_io/module_ctrl/ctrl_output_fp.h - source/source_io/ctrl_output_td.cpp -> source/source_io/module_ctrl/ctrl_output_td.cpp - source/source_io/ctrl_output_td.h -> source/source_io/module_ctrl/ctrl_output_td.h - source/source_io/ctrl_scf_lcao.cpp -> source/source_io/module_ctrl/ctrl_scf_lcao.cpp - source/source_io/ctrl_scf_lcao.h -> source/source_io/module_ctrl/ctrl_scf_lcao.h - source/source_io/ctrl_runner_lcao.cpp -> source/source_io/module_ctrl/ctrl_runner_lcao.cpp - source/source_io/ctrl_runner_lcao.h -> source/source_io/module_ctrl/ctrl_runner_lcao.h - source/source_io/ctrl_iter_lcao.cpp -> source/source_io/module_ctrl/ctrl_iter_lcao.cpp - source/source_io/ctrl_iter_lcao.h -> source/source_io/module_ctrl/ctrl_iter_lcao.h 2. Updated include directives in affected files: - source/source_esolver/esolver_fp.cpp: Updated ctrl_output_fp.h include path to use source_io/module_ctrl/ctrl_output_fp.h - source/source_esolver/esolver_ks_lcao.cpp: Updated ctrl_runner_lcao.h, ctrl_iter_lcao.h, ctrl_scf_lcao.h include paths to use source_io/module_ctrl/ - source/source_esolver/esolver_ks_pw.cpp: Updated ctrl_output_pw.h include path to use source_io/module_ctrl/ctrl_output_pw.h - source/source_esolver/esolver_ks_lcao_tddft.cpp: Updated ctrl_output_td.h include path to use source_io/module_ctrl/ctrl_output_td.h - source/source_io/module_ctrl/ctrl_output_pw.cpp: Updated include paths to use relative paths - source/source_io/module_ctrl/ctrl_output_fp.cpp: Updated include paths to use relative paths - source/source_io/module_ctrl/ctrl_scf_lcao.cpp: Updated include paths to use relative paths - source/source_io/module_ctrl/ctrl_runner_lcao.cpp: Updated include paths to use relative paths - source/source_io/module_ctrl/ctrl_iter_lcao.cpp: Updated include paths to use relative paths 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated ctrl files paths to use module_ctrl/ prefix - source/Makefile.Objects: Updated ctrl files paths to use module_ctrl/ prefix 4. Added missing dos-related files to CMakeLists.txt to resolve link errors: - module_dos/cal_dos.cpp - module_dos/cal_ldos.cpp - module_dos/cal_pdos_gamma.cpp - module_dos/cal_pdos_multik.cpp - module_dos/write_dos_lcao.cpp All changes have been verified by compiling the CPU version successfully.
This commit includes the following changes: 1. Moved bessel and numerical_ files from source_io to module_bessel directory: - source/source_io/bessel_basis.cpp -> source/source_io/module_bessel/bessel_basis.cpp - source/source_io/bessel_basis.h -> source/source_io/module_bessel/bessel_basis.h - source/source_io/numerical_basis.cpp -> source/source_io/module_bessel/numerical_basis.cpp - source/source_io/numerical_basis.h -> source/source_io/module_bessel/numerical_basis.h - source/source_io/numerical_basis_jyjy.cpp -> source/source_io/module_bessel/numerical_basis_jyjy.cpp - source/source_io/numerical_basis_jyjy.h -> source/source_io/module_bessel/numerical_basis_jyjy.h - source/source_io/numerical_descriptor.cpp -> source/source_io/module_bessel/numerical_descriptor.cpp - source/source_io/numerical_descriptor.h -> source/source_io/module_bessel/numerical_descriptor.h 2. Updated include directives in affected files: - source/source_esolver/esolver_ks_lcaopw.cpp: Updated numerical_basis.h and numerical_descriptor.h include paths to use source_io/module_bessel/ - source/source_esolver/pw_others.cpp: Updated numerical_basis.h and numerical_descriptor.h include paths to use source_io/module_bessel/ - source/source_io/module_ctrl/ctrl_output_pw.cpp: Updated numerical_basis.h and numerical_descriptor.h include paths to use ../module_bessel/ - source/source_io/test/bessel_basis_test.cpp: Updated bessel_basis.h include path to use ../module_bessel/bessel_basis.h - source/source_io/test/numerical_basis_test.cpp: Updated numerical_basis_jyjy.h include path to use source_io/module_bessel/numerical_basis_jyjy.h - source/source_io/module_bessel/bessel_basis.h: Updated include paths to use ../../source_base/ and ../../source_cell/ - source/source_io/module_bessel/numerical_basis.cpp: Updated numerical_basis_jyjy.h include path to use numerical_basis_jyjy.h (relative path) - source/source_io/module_bessel/numerical_basis.h: Updated include paths to use ../../source_base/ and ../../source_cell/ - source/source_io/module_bessel/numerical_basis_jyjy.cpp: Updated numerical_basis_jyjy.h include path to use numerical_basis_jyjy.h (relative path) - source/source_io/module_bessel/numerical_basis_jyjy.h: Updated include paths to use ../../source_base/ - source/source_io/module_bessel/numerical_descriptor.h: Updated include paths to use ../../source_base/ and ../../source_psi/ 3. Updated build system files: - source/source_io/CMakeLists.txt: Updated bessel and numerical_ files paths to use module_bessel/ prefix - source/Makefile.Objects: Updated bessel and numerical_ files paths to use module_bessel/ prefix All changes have been verified by compiling the CPU version successfully.
This commit fixes multiple compilation errors in the unit tests by updating include paths to reflect the new directory structure:
1. source/source_io/test/write_wfc_nao_test.cpp:
- Updated ../filename.h to ../module_output/filename.h
2. source/source_io/test/cal_dos_test.cpp:
- Updated source_io/cal_dos.h to source_io/module_dos/cal_dos.h
3. source/source_io/test/write_dos_pw_test.cpp:
- Updated source_io/write_dos_pw.h to source_io/module_dos/write_dos_pw.h
4. source/source_io/test/print_info_test.cpp:
- Updated source_io/berryphase.h to source_io/module_unk/berryphase.h
5. source/source_io/test/to_qo_test.cpp:
- Updated module_qo/to_qo.h to source_io/module_qo/to_qo.h
6. source/source_io/test/output_mulliken_test.cpp:
- Updated ../output_mulliken.h to ../module_mulliken/output_mulliken.h
- Updated source_io/module_dm/output_dmk.h to source_io/module_mulliken/output_dmk.h
- Updated source_io/module_sk/output_sk.h to source_io/module_mulliken/output_sk.h
7. source/source_io/test/output_mulliken_mock.cpp:
- Updated source_io/output_dmk.h to source_io/module_dm/output_dmk.h
- Updated source_io/module_dm/output_dmk.h to source_io/module_mulliken/output_dmk.h
- Updated source_io/module_sk/output_sk.h to source_io/module_mulliken/output_sk.h
8. source/source_io/test/output_test.cpp:
- Updated ../output.h to ../module_output/output.h
9. source/source_io/test/for_testing_klist.h:
- Updated source_io/berryphase.h to source_io/module_unk/berryphase.h
10. source/source_io/module_dm/test/write_dmk_test.cpp:
- Updated prepare_unitcell.h to ../../test/prepare_unitcell.h
11. source/source_io/test_serial/read_input_item_test.cpp:
- Updated source_io/input_item.h to source_io/module_parameter/input_item.h
12. source/source_io/test_serial/io_system_variable_test.cpp:
- Updated source_io/input_item.h to source_io/module_parameter/input_item.h
These changes ensure that all unit tests compile successfully with the new directory structure, enabling the complete test suite to be built and run.
…clude paths This commit: 1. Moves wave function related files to module_wf directory: - get_wf_lcao.cpp/h - get_wf_pw.h - read_wf2rho_pw.cpp/h - read_wfc_nao.cpp/h - read_wfc_pw.cpp/h - write_wfc_nao.cpp/h - write_wfc_pw.cpp/h 2. Updates include paths in affected files: - source_esolver/esolver_ks_lcao_tddft.cpp - source_esolver/lcao_others.cpp - source_estate/module_charge/charge_init.cpp - source_io/CMakeLists.txt - source_io/module_ctrl/ctrl_output_pw.cpp - source_io/module_ctrl/ctrl_scf_lcao.cpp - source_io/module_wf/get_wf_lcao.cpp - source_io/module_wf/read_wfc_nao.cpp - source_io/module_wf/read_wfc_pw.cpp - source_io/module_wf/write_wfc_nao.cpp - source_io/module_wf/write_wfc_pw.cpp - source_io/test/CMakeLists.txt - source_io/test/read_wf2rho_pw_test.cpp - source_io/test/read_wfc_nao_test.cpp - source_io/test/read_wfc_pw_test.cpp - source_io/test/write_wfc_nao_test.cpp - source_lcao/LCAO_set.cpp - source_lcao/module_lr/esolver_lrtd_lcao.cpp - source_psi/psi_init_file.cpp - source_psi/test/CMakeLists.txt 3. Ensures all unit tests compile successfully with the new directory structure The codebase now has a more organized structure with wave function related functionality grouped under module_wf.
…lude paths This commit: 1. Moves restart related files to module_restart directory: - restart.cpp - restart.h - restart_exx_csr.h - restart_exx_csr.hpp 2. Updates include paths in affected files: - source_estate/module_charge/charge_init.cpp - source_io/CMakeLists.txt - source_io/module_ctrl/ctrl_iter_lcao.h - source_io/module_parameter/input_conv.cpp - source_io/test/for_testing_input_conv.h - source_lcao/module_operator_lcao/op_exx_lcao.hpp - source_lcao/module_ri/Exx_LRI_interface.hpp 3. Ensures all unit tests compile successfully with the new directory structure The codebase now has a more organized structure with restart related functionality grouped under module_restart.
…clude paths This commit: 1. Moves read_set_globalv.cpp from source_io directory to module_parameter directory 2. Updates include paths and file references in affected files: - source_io/CMakeLists.txt: Updated file path for read_set_globalv.cpp - source_io/test_serial/CMakeLists.txt: Updated file path for read_set_globalv.cpp - source/Makefile.Objects: Updated file path for read_set_globalv.o - source_io/module_parameter/read_set_globalv.cpp: Updated internal include paths to use relative paths within module_parameter 3. Ensures all unit tests compile successfully with the new directory structure The codebase now has a more organized structure with parameter-related functionality grouped under module_parameter.
mohanchen
commented
Feb 1, 2026
added 3 commits
February 1, 2026 16:02
AsTonyshment
approved these changes
Feb 1, 2026
Collaborator
AsTonyshment
left a comment
AsTonyshment
left a comment
There was a problem hiding this comment.
This PR mainly includes file/class renaming and reorganizing, and does not modify deep-level algorithms. Looks good to me.
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Reorganize the source_psi and source_io directories