From b69c08538fa2cf11bb42b3d0e9a3c2b35fcae5af Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Fri, 23 Jan 2026 20:25:54 +0800 Subject: [PATCH 01/53] Refactor: Encapsulate timer functionality in timer_wrapper.h --- source/source_base/timer_wrapper.h | 56 +++++++++++++++++++ source/source_esolver/esolver_fp.h | 10 +--- source/source_esolver/esolver_ks.cpp | 15 +---- source/source_esolver/esolver_of.cpp | 14 ++--- source/source_esolver/esolver_of_tddft.cpp | 6 +- .../source_pw/module_ofdft/of_print_info.cpp | 32 +++-------- source/source_pw/module_ofdft/of_print_info.h | 20 +++---- 7 files changed, 84 insertions(+), 69 deletions(-) create mode 100644 source/source_base/timer_wrapper.h diff --git a/source/source_base/timer_wrapper.h b/source/source_base/timer_wrapper.h new file mode 100644 index 0000000000..6da3f391e3 --- /dev/null +++ b/source/source_base/timer_wrapper.h @@ -0,0 +1,56 @@ +#ifndef TIMER_WRAPPER_H +#define TIMER_WRAPPER_H + +#include + +#ifdef __MPI +#include +#endif + +namespace ModuleBase { + +/** + * @brief Time point type that works in both MPI and non-MPI environments + */ +typedef double TimePoint; + +/** + * @brief Get current time as a TimePoint + * + * @return TimePoint Current time + */ +inline TimePoint get_time() +{ +#ifdef __MPI + int is_initialized = 0; + MPI_Initialized(&is_initialized); + if (is_initialized) + { + return MPI_Wtime(); + } + else + { + return std::chrono::duration_cast( + std::chrono::system_clock::now().time_since_epoch()).count() / 1e6; + } +#else + return std::chrono::duration_cast( + std::chrono::system_clock::now().time_since_epoch()).count() / 1e6; +#endif +} + +/** + * @brief Calculate duration between two TimePoints in seconds + * + * @param start Start time point + * @param end End time point + * @return double Duration in seconds + */ +inline double get_duration(const TimePoint& start, const TimePoint& end) +{ + return end - start; +} + +} + +#endif // TIMER_WRAPPER_H \ No newline at end of file diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index b2bb8f065e..94faa31e74 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -3,9 +3,7 @@ #include "esolver.h" -#ifndef __MPI -#include -#endif +#include "source_base/timer_wrapper.h" #include "source_basis/module_pw/pw_basis.h" // plane wave basis #include "source_cell/module_symmetry/symmetry.h" // symmetry analysis @@ -83,11 +81,7 @@ class ESolver_FP: public ESolver bool pw_rho_flag = false; ///< flag for pw_rho, 0: not initialized, 1: initialized //! the start time of scf iteration - #ifdef __MPI - double iter_time; - #else - std::chrono::system_clock::time_point iter_time; - #endif + ModuleBase::TimePoint iter_time; }; } // namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp index 166e7b3fb9..8c0c651172 100644 --- a/source/source_esolver/esolver_ks.cpp +++ b/source/source_esolver/esolver_ks.cpp @@ -1,4 +1,5 @@ #include "esolver_ks.h" +#include "source_base/timer_wrapper.h" // for jason output information #include "source_io/json_output/init_info.h" @@ -190,11 +191,7 @@ void ESolver_KS::iter_init(UnitCell& ucell, const int istep, const in ModuleIO::write_head(GlobalV::ofs_running, istep, iter, this->basisname); } -#ifdef __MPI - iter_time = MPI_Wtime(); -#else - iter_time = std::chrono::system_clock::now(); -#endif + iter_time = ModuleBase::get_time(); if (PARAM.inp.esolver_type == "ksdft") { @@ -281,13 +278,7 @@ void ESolver_KS::iter_finish(UnitCell& ucell, const int istep, int& i // the end, print time -#ifdef __MPI - double duration = (double)(MPI_Wtime() - iter_time); -#else - double duration - = (std::chrono::duration_cast(std::chrono::system_clock::now() - iter_time)).count() - / static_cast(1e6); -#endif + double duration = ModuleBase::get_duration(iter_time, ModuleBase::get_time()); // print energies elecstate::print_etot(ucell.magnet, *pelec, conv_esolver, iter, drho, diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp index 4debfde4d5..b17cf6fb9d 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -27,10 +27,10 @@ ESolver_OF::ESolver_OF() ESolver_OF::~ESolver_OF() { - //**************************************************** - // do not add any codes in this deconstructor funcion - //**************************************************** - delete psi_; + //**************************************************** + // do not add any codes in this deconstructor funcion + //**************************************************** + delete psi_; delete[] this->pphi_; for (int i = 0; i < PARAM.inp.nspin; ++i) @@ -137,11 +137,7 @@ void ESolver_OF::runner(UnitCell& ucell, const int istep) this->iter_ = 0; bool conv_esolver = false; // this conv_esolver is added by mohan 20250302 -#ifdef __MPI - this->iter_time = MPI_Wtime(); -#else - this->iter_time = std::chrono::system_clock::now(); -#endif + this->iter_time = ModuleBase::get_time(); while (true) { diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp index daeda628cb..12a398a2f7 100644 --- a/source/source_esolver/esolver_of_tddft.cpp +++ b/source/source_esolver/esolver_of_tddft.cpp @@ -41,11 +41,7 @@ void ESolver_OF_TDDFT::runner(UnitCell& ucell, const int istep) this->iter_ = 0; bool conv_esolver = false; // this conv_esolver is added by mohan 20250302 -#ifdef __MPI - this->iter_time = MPI_Wtime(); -#else - this->iter_time = std::chrono::system_clock::now(); -#endif + this->iter_time = ModuleBase::get_time(); if (this->phi_td.empty()) { diff --git a/source/source_pw/module_ofdft/of_print_info.cpp b/source/source_pw/module_ofdft/of_print_info.cpp index ea411bcb1b..fa19083dcd 100644 --- a/source/source_pw/module_ofdft/of_print_info.cpp +++ b/source/source_pw/module_ofdft/of_print_info.cpp @@ -8,17 +8,13 @@ * and write the components of the total energy into running_log. */ void OFDFT::print_info(const int iter, - #ifdef __MPI - double &iter_time, - #else - std::chrono::system_clock::time_point &iter_time, - #endif - const double &energy_current, - const double &energy_last, - const double &normdLdphi, - const elecstate::ElecState *pelec, - KEDF_Manager *kedf_manager, - const bool conv_esolver) + ModuleBase::TimePoint &iter_time, + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver) { if (iter == 0) { @@ -35,13 +31,7 @@ void OFDFT::print_info(const int iter, {"tn", "TN"} }; std::string iteration = prefix_map[PARAM.inp.of_method] + std::to_string(iter); -#ifdef __MPI - double duration = (double)(MPI_Wtime() - iter_time); -#else - double duration - = (std::chrono::duration_cast(std::chrono::system_clock::now() - iter_time)).count() - / static_cast(1e6); -#endif + double duration = ModuleBase::get_duration(iter_time, ModuleBase::get_time()); std::cout << " " << std::setw(8) << iteration << std::setw(18) << std::scientific << std::setprecision(8) << energy_current * ModuleBase::Ry_to_eV << std::setw(18) << (energy_current - energy_last) * ModuleBase::Ry_to_eV @@ -141,9 +131,5 @@ void OFDFT::print_info(const int iter, GlobalV::ofs_running << table.str() << std::endl; // reset the iter_time for the next iteration -#ifdef __MPI - iter_time = MPI_Wtime(); -#else - iter_time = std::chrono::system_clock::now(); -#endif + iter_time = ModuleBase::get_time(); } diff --git a/source/source_pw/module_ofdft/of_print_info.h b/source/source_pw/module_ofdft/of_print_info.h index b60eeb69db..dd45e6bbc6 100644 --- a/source/source_pw/module_ofdft/of_print_info.h +++ b/source/source_pw/module_ofdft/of_print_info.h @@ -4,24 +4,20 @@ #include "source_estate/elecstate.h" // electronic states #include "source_pw/module_ofdft/kedf_manager.h" -#include +#include "source_base/timer_wrapper.h" namespace OFDFT { void print_info(const int iter, - #ifdef __MPI - double &iter_time, - #else - std::chrono::system_clock::time_point &iter_time, - #endif - const double &energy_current, - const double &energy_last, - const double &normdLdphi, - const elecstate::ElecState *pelec, - KEDF_Manager *kedf_manager, - const bool conv_esolver); + ModuleBase::TimePoint &iter_time, + const double &energy_current, + const double &energy_last, + const double &normdLdphi, + const elecstate::ElecState *pelec, + KEDF_Manager *kedf_manager, + const bool conv_esolver); } From 382926887a20b868df74a8eefef3b299c232fb1a Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Fri, 23 Jan 2026 20:54:14 +0800 Subject: [PATCH 02/53] Refactor timer code and clean_esolver function 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 --- source/source_esolver/esolver.cpp | 51 ++++++++--------------- source/source_esolver/esolver.h | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 28 ++++++++----- source/source_main/driver_run.cpp | 8 +--- 4 files changed, 39 insertions(+), 50 deletions(-) diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp index 2d89673313..4809c6df77 100644 --- a/source/source_esolver/esolver.cpp +++ b/source/source_esolver/esolver.cpp @@ -311,23 +311,23 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell) // of LR-TDDFT is implemented. std::cout << " PREPARING FOR EXCITED STATES." << std::endl; // initialize the 2nd ESolver_LR at the temporary pointer - ModuleESolver::ESolver* p_esolver_lr = nullptr; - if (PARAM.globalv.gamma_only_local) - { - p_esolver_lr = new LR::ESolver_LR( - std::move(*dynamic_cast*>(p_esolver)), - inp, - ucell); - } - else - { - p_esolver_lr = new LR::ESolver_LR, double>( - std::move(*dynamic_cast, double>*>(p_esolver)), - inp, - ucell); - } - // clean the 1st ESolver_KS and swap the pointer - ModuleESolver::clean_esolver(p_esolver, false); // do not call Cblacs_exit, remain it for the 2nd ESolver + ModuleESolver::ESolver* p_esolver_lr = nullptr; + if (PARAM.globalv.gamma_only_local) + { + p_esolver_lr = new LR::ESolver_LR( + std::move(*dynamic_cast*>(p_esolver)), + inp, + ucell); + } + else + { + p_esolver_lr = new LR::ESolver_LR, double>( + std::move(*dynamic_cast, double>*>(p_esolver)), + inp, + ucell); + } + // clean the 1st ESolver_KS and swap the pointer + delete p_esolver; return p_esolver_lr; } #endif @@ -355,20 +355,5 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell) + " line " + std::to_string(__LINE__)); } -void clean_esolver(ESolver*& pesolver, const bool lcao_cblacs_exit) -{ -// Zhang Xiaoyang modified in 2024/7/6: -// Note: because of the init method of serial lcao hsolver -// it needs no release step for it, or this [delete] will cause Segmentation Fault -// Probably it will be modified later. -#ifdef __MPI - delete pesolver; -#ifdef __LCAO - if (lcao_cblacs_exit) - { - Cblacs_exit(1); - } -#endif -#endif -} + } // namespace ModuleESolver diff --git a/source/source_esolver/esolver.h b/source/source_esolver/esolver.h index 6716ea0c96..dd621cfe15 100644 --- a/source/source_esolver/esolver.h +++ b/source/source_esolver/esolver.h @@ -69,7 +69,7 @@ std::string determine_type(); */ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell); -void clean_esolver(ESolver*& pesolver, const bool lcao_cblacs_exit = false); + } // namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 3a2fb57496..47b6648954 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -293,17 +293,25 @@ void ESolver_KS_LCAO::after_all_runners(UnitCell& ucell) ESolver_KS::after_all_runners(ucell); auto* hamilt_lcao = dynamic_cast*>(this->p_hamilt); - if(!hamilt_lcao) - { - ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_all_runners","p_hamilt does not exist"); - } + if(!hamilt_lcao) + { + ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_all_runners","p_hamilt does not exist"); + } - ModuleIO::ctrl_runner_lcao(ucell, - PARAM.inp, this->kv, this->pelec, this->dmat, this->pv, this->Pgrid, - this->gd, this->psi, this->chr, hamilt_lcao, - this->two_center_bundle_, - this->orb_, this->pw_rho, this->pw_rhod, - this->sf, this->locpp.vloc, this->exx_nao, this->solvent); + ModuleIO::ctrl_runner_lcao(ucell, + PARAM.inp, this->kv, this->pelec, this->dmat, this->pv, this->Pgrid, + this->gd, this->psi, this->chr, hamilt_lcao, + this->two_center_bundle_, + this->orb_, this->pw_rho, this->pw_rhod, + this->sf, this->locpp.vloc, this->exx_nao, this->solvent); + + +#ifdef __MPI +#ifdef __LCAO + // Exit BLACS environment for LCAO calculations + Cblacs_exit(1); +#endif +#endif ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners"); } diff --git a/source/source_main/driver_run.cpp b/source/source_main/driver_run.cpp index 990aa56751..895b06bf57 100644 --- a/source/source_main/driver_run.cpp +++ b/source/source_main/driver_run.cpp @@ -90,11 +90,6 @@ void Driver::driver_run() else if (cal == "get_pchg" || cal == "get_wf" || cal == "gen_bessel" || cal == "gen_opt_abfs" || cal == "test_memory" || cal == "test_neighbour") { - //! supported "other" functions: - //! get_pchg(LCAO), - //! test_memory(PW,LCAO), - //! test_neighbour(LCAO), - //! gen_bessel(PW), et al. const int istep = 0; p_esolver->others(ucell, istep); } @@ -106,7 +101,8 @@ void Driver::driver_run() //! 5: clean up esolver p_esolver->after_all_runners(ucell); - ModuleESolver::clean_esolver(p_esolver); + delete p_esolver; + this->finalize_hardware(); //! 6: output the json file From f19b85ef7de09ee7c3d3291ae583955d3bb13672 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:03:46 +0800 Subject: [PATCH 03/53] move exx_helper to module_pwdft --- source/source_esolver/CMakeLists.txt | 4 ++-- source/source_esolver/esolver_ks_pw.h | 2 +- .../{module_exx_helper => }/exx_helper.cpp | 0 .../{module_exx_helper => }/exx_helper.h | 3 --- source/source_pw/module_pwdft/hamilt_pw.h | 2 +- .../module_pwdft/operator_pw/ekinetic_pw.cpp | 16 +++------------- 6 files changed, 7 insertions(+), 20 deletions(-) rename source/source_pw/module_pwdft/{module_exx_helper => }/exx_helper.cpp (100%) rename source/source_pw/module_pwdft/{module_exx_helper => }/exx_helper.h (97%) diff --git a/source/source_esolver/CMakeLists.txt b/source/source_esolver/CMakeLists.txt index 787982d555..4a83a9e9a1 100644 --- a/source/source_esolver/CMakeLists.txt +++ b/source/source_esolver/CMakeLists.txt @@ -29,8 +29,8 @@ add_library( esolver OBJECT ${objects} - ../source_pw/module_pwdft/module_exx_helper/exx_helper.cpp - ../source_pw/module_pwdft/module_exx_helper/exx_helper.h + ../source_pw/module_pwdft/exx_helper.cpp + ../source_pw/module_pwdft/exx_helper.h ) if(ENABLE_COVERAGE) diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index b6f48e18cd..d2df594260 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -3,7 +3,7 @@ #include "./esolver_ks.h" #include "source_psi/setup_psi_pw.h" // mohan add 20251012 #include "source_pw/module_pwdft/VSep_in_pw.h" -#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h" +#include "source_pw/module_pwdft/exx_helper.h" #include "source_pw/module_pwdft/operator_pw/velocity_pw.h" #include diff --git a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp b/source/source_pw/module_pwdft/exx_helper.cpp similarity index 100% rename from source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp rename to source/source_pw/module_pwdft/exx_helper.cpp diff --git a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.h b/source/source_pw/module_pwdft/exx_helper.h similarity index 97% rename from source/source_pw/module_pwdft/module_exx_helper/exx_helper.h rename to source/source_pw/module_pwdft/exx_helper.h index 010d9c7176..9ab8eab12d 100644 --- a/source/source_pw/module_pwdft/module_exx_helper/exx_helper.h +++ b/source/source_pw/module_pwdft/exx_helper.h @@ -1,6 +1,3 @@ -// -// For EXX in PW. -// #include "source_psi/psi.h" #include "source_base/matrix.h" #include "source_pw/module_pwdft/operator_pw/op_exx_pw.h" diff --git a/source/source_pw/module_pwdft/hamilt_pw.h b/source/source_pw/module_pwdft/hamilt_pw.h index ca67b6f424..e57f0df4c4 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.h +++ b/source/source_pw/module_pwdft/hamilt_pw.h @@ -8,7 +8,7 @@ #include "source_hamilt/hamilt.h" #include "source_pw/module_pwdft/VNL_in_pw.h" #include "source_base/kernels/math_kernel_op.h" -#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h" +#include "source_pw/module_pwdft/exx_helper.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06 namespace hamilt diff --git a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp b/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp index c776863089..f225863080 100644 --- a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp +++ b/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp @@ -1,11 +1,8 @@ #include "ekinetic_pw.h" - #include "source_base/timer.h" #include "source_base/tool_quit.h" - #include "source_base/module_device/device.h" - namespace hamilt { template @@ -22,7 +19,8 @@ Ekinetic>::Ekinetic( this->gk2_row = gk2_row; this->gk2_col = gk2_col; this->device = base_device::get_device_type(this->ctx); - if( this->tpiba2 < 1e-10 || this->gk2 == nullptr) { + if( this->tpiba2 < 1e-10 || this->gk2 == nullptr) + { ModuleBase::WARNING_QUIT("EkineticPW", "Constuctor of Operator::EkineticPW is failed, please check your code!"); } } @@ -77,16 +75,8 @@ hamilt::Ekinetic>::Ekinetic(const Ekinetic, base_device::DEVICE_CPU>>; template class Ekinetic, base_device::DEVICE_CPU>>; -// template Ekinetic, base_device::DEVICE_CPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_CPU>> *ekinetic); #if ((defined __CUDA) || (defined __ROCM)) template class Ekinetic, base_device::DEVICE_GPU>>; template class Ekinetic, base_device::DEVICE_GPU>>; -// template Ekinetic, base_device::DEVICE_CPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_GPU>> *ekinetic); template -// Ekinetic, base_device::DEVICE_GPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_CPU>> *ekinetic); template -// Ekinetic, base_device::DEVICE_GPU>>::Ekinetic(const -// Ekinetic, base_device::DEVICE_GPU>> *ekinetic); #endif -} // namespace hamilt \ No newline at end of file +} // namespace hamilt From b7c1ebd7762a733374e19e7ef6609a6d24fc5597 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:09:44 +0800 Subject: [PATCH 04/53] rename pw files --- source/Makefile.Objects | 2 +- source/source_pw/module_pwdft/CMakeLists.txt | 2 +- source/source_pw/module_pwdft/hamilt_pw.cpp | 2 +- .../{operator_pw/ekinetic_pw.cpp => op_pw_ekin.cpp} | 2 +- .../module_pwdft/{operator_pw/ekinetic_pw.h => op_pw_ekin.h} | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) rename source/source_pw/module_pwdft/{operator_pw/ekinetic_pw.cpp => op_pw_ekin.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/ekinetic_pw.h => op_pw_ekin.h} (98%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 11d4b65a2f..3ee2922d0c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -310,7 +310,7 @@ OBJS_HAMILT=hamilt_pw.o\ operator.o\ operator_pw.o\ op_exx_pw.o\ - ekinetic_pw.o\ + op_pw_ekin.o\ ekinetic_op.o\ exx_pw_ace.o\ exx_pw_pot.o\ diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 66354adb9a..76bc864feb 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -2,7 +2,7 @@ add_subdirectory(operator_pw) list(APPEND objects hamilt_pw.cpp - operator_pw/ekinetic_pw.cpp + op_pw_ekin.cpp operator_pw/veff_pw.cpp operator_pw/nonlocal_pw.cpp operator_pw/meta_pw.cpp diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 6ba4df4318..48491a4e29 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -5,7 +5,7 @@ #include "source_base/global_variable.h" #include "operator_pw/veff_pw.h" -#include "operator_pw/ekinetic_pw.h" +#include "op_pw_ekin.h" #include "operator_pw/meta_pw.h" #include "operator_pw/nonlocal_pw.h" #include "operator_pw/onsite_proj_pw.h" diff --git a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp b/source/source_pw/module_pwdft/op_pw_ekin.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp rename to source/source_pw/module_pwdft/op_pw_ekin.cpp index f225863080..05d28266fd 100644 --- a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_ekin.cpp @@ -1,4 +1,4 @@ -#include "ekinetic_pw.h" +#include "op_pw_ekin.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" #include "source_base/module_device/device.h" diff --git a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h b/source/source_pw/module_pwdft/op_pw_ekin.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h rename to source/source_pw/module_pwdft/op_pw_ekin.h index e5b6281fa9..91adbc31be 100644 --- a/source/source_pw/module_pwdft/operator_pw/ekinetic_pw.h +++ b/source/source_pw/module_pwdft/op_pw_ekin.h @@ -1,7 +1,7 @@ #ifndef EKINETICPW_H #define EKINETICPW_H -#include "operator_pw.h" +#include "operator_pw/operator_pw.h" #include "source_pw/module_pwdft/kernels/ekinetic_op.h" #include From 573dd784fc7c3000f2de1c340d2805feb92cf292 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:15:17 +0800 Subject: [PATCH 05/53] Refactor: Move and rename nonlocal_pw files to module_pwdft directory --- source/Makefile.Objects | 2 +- source/source_pw/module_pwdft/CMakeLists.txt | 2 +- source/source_pw/module_pwdft/hamilt_pw.cpp | 2 +- .../module_pwdft/{operator_pw/nonlocal_pw.cpp => op_pw_nl.cpp} | 2 +- .../module_pwdft/{operator_pw/nonlocal_pw.h => op_pw_nl.h} | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) rename source/source_pw/module_pwdft/{operator_pw/nonlocal_pw.cpp => op_pw_nl.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/nonlocal_pw.h => op_pw_nl.h} (98%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 3ee2922d0c..74bc60dd8c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -317,7 +317,7 @@ OBJS_HAMILT=hamilt_pw.o\ hpsi_norm_op.o\ veff_pw.o\ veff_op.o\ - nonlocal_pw.o\ + op_pw_nl.o\ nonlocal_op.o\ meta_pw.o\ meta_op.o\ diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 76bc864feb..0914f019fb 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -4,7 +4,7 @@ list(APPEND objects hamilt_pw.cpp op_pw_ekin.cpp operator_pw/veff_pw.cpp - operator_pw/nonlocal_pw.cpp + op_pw_nl.cpp operator_pw/meta_pw.cpp operator_pw/velocity_pw.cpp operator_pw/operator_pw.cpp diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 48491a4e29..011e54bf64 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -7,7 +7,7 @@ #include "operator_pw/veff_pw.h" #include "op_pw_ekin.h" #include "operator_pw/meta_pw.h" -#include "operator_pw/nonlocal_pw.h" +#include "op_pw_nl.h" #include "operator_pw/onsite_proj_pw.h" #include "operator_pw/op_exx_pw.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp b/source/source_pw/module_pwdft/op_pw_nl.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp rename to source/source_pw/module_pwdft/op_pw_nl.cpp index 2a87f3c1a7..c757c4f7a2 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_nl.cpp @@ -1,4 +1,4 @@ -#include "nonlocal_pw.h" +#include "op_pw_nl.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h b/source/source_pw/module_pwdft/op_pw_nl.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h rename to source/source_pw/module_pwdft/op_pw_nl.h index 6a2bf6a954..4a7eab8c97 100644 --- a/source/source_pw/module_pwdft/operator_pw/nonlocal_pw.h +++ b/source/source_pw/module_pwdft/op_pw_nl.h @@ -1,7 +1,7 @@ #ifndef NONLOCALPW_H #define NONLOCALPW_H -#include "operator_pw.h" +#include "operator_pw/operator_pw.h" #include "source_cell/unitcell.h" #include "source_pw/module_pwdft/kernels/nonlocal_op.h" From 93f54cc4044f3f55c09a7a83ca24fa35014c7a0e Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:20:40 +0800 Subject: [PATCH 06/53] Refactor: Move and rename velocity_pw, veff_pw, and meta_pw files to module_pwdft directory --- source/Makefile.Objects | 6 +++--- source/source_esolver/esolver_ks_pw.h | 2 +- source/source_io/write_vxc_lip.hpp | 2 +- source/source_pw/module_pwdft/CMakeLists.txt | 6 +++--- source/source_pw/module_pwdft/elecond.h | 2 +- source/source_pw/module_pwdft/hamilt_pw.cpp | 4 ++-- .../{operator_pw/meta_pw.cpp => op_pw_meta.cpp} | 2 +- .../module_pwdft/{operator_pw/meta_pw.h => op_pw_meta.h} | 2 +- .../{operator_pw/veff_pw.cpp => op_pw_veff.cpp} | 2 +- .../module_pwdft/{operator_pw/veff_pw.h => op_pw_veff.h} | 2 +- .../{operator_pw/velocity_pw.cpp => op_pw_vel.cpp} | 2 +- .../module_pwdft/{operator_pw/velocity_pw.h => op_pw_vel.h} | 2 +- 12 files changed, 17 insertions(+), 17 deletions(-) rename source/source_pw/module_pwdft/{operator_pw/meta_pw.cpp => op_pw_meta.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/meta_pw.h => op_pw_meta.h} (98%) rename source/source_pw/module_pwdft/{operator_pw/veff_pw.cpp => op_pw_veff.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/veff_pw.h => op_pw_veff.h} (98%) rename source/source_pw/module_pwdft/{operator_pw/velocity_pw.cpp => op_pw_vel.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/velocity_pw.h => op_pw_vel.h} (98%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 74bc60dd8c..98d21a084f 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -315,13 +315,13 @@ OBJS_HAMILT=hamilt_pw.o\ exx_pw_ace.o\ exx_pw_pot.o\ hpsi_norm_op.o\ - veff_pw.o\ + op_pw_veff.o\ veff_op.o\ op_pw_nl.o\ nonlocal_op.o\ - meta_pw.o\ + op_pw_meta.o\ meta_op.o\ - velocity_pw.o\ + op_pw_vel.o\ radial_proj.o\ exx_helper.o\ vec_mul_vec_complex_op.o\ diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index d2df594260..be90caa973 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -4,7 +4,7 @@ #include "source_psi/setup_psi_pw.h" // mohan add 20251012 #include "source_pw/module_pwdft/VSep_in_pw.h" #include "source_pw/module_pwdft/exx_helper.h" -#include "source_pw/module_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/module_pwdft/op_pw_vel.h" #include #include diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/write_vxc_lip.hpp index 3705993022..84a2aeefbf 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_base/parallel_reduce.h" #include "source_base/module_container/base/third_party/blas.h" -#include "source_pw/module_pwdft/operator_pw/veff_pw.h" +#include "source_pw/module_pwdft/op_pw_veff.h" #include "source_psi/psi.h" #include "source_cell/unitcell.h" #include "source_cell/klist.h" diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 0914f019fb..b5fa43a741 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -3,10 +3,10 @@ add_subdirectory(operator_pw) list(APPEND objects hamilt_pw.cpp op_pw_ekin.cpp - operator_pw/veff_pw.cpp + op_pw_veff.cpp op_pw_nl.cpp - operator_pw/meta_pw.cpp - operator_pw/velocity_pw.cpp + op_pw_meta.cpp + op_pw_vel.cpp operator_pw/operator_pw.cpp operator_pw/onsite_proj_pw.cpp operator_pw/op_exx_pw.cpp diff --git a/source/source_pw/module_pwdft/elecond.h b/source/source_pw/module_pwdft/elecond.h index 13bc48bea3..c48f843dd2 100644 --- a/source/source_pw/module_pwdft/elecond.h +++ b/source/source_pw/module_pwdft/elecond.h @@ -7,7 +7,7 @@ #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" #include "source_pw/module_pwdft/VNL_in_pw.h" -#include "source_pw/module_pwdft/operator_pw/velocity_pw.h" +#include "source_pw/module_pwdft/op_pw_vel.h" template class EleCond diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index 011e54bf64..a3f7a8e9e7 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -4,9 +4,9 @@ #include "source_base/global_function.h" #include "source_base/global_variable.h" -#include "operator_pw/veff_pw.h" +#include "op_pw_veff.h" #include "op_pw_ekin.h" -#include "operator_pw/meta_pw.h" +#include "op_pw_meta.h" #include "op_pw_nl.h" #include "operator_pw/onsite_proj_pw.h" #include "operator_pw/op_exx_pw.h" diff --git a/source/source_pw/module_pwdft/operator_pw/meta_pw.cpp b/source/source_pw/module_pwdft/op_pw_meta.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/meta_pw.cpp rename to source/source_pw/module_pwdft/op_pw_meta.cpp index 70926e0830..e0140b8641 100644 --- a/source/source_pw/module_pwdft/operator_pw/meta_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_meta.cpp @@ -1,4 +1,4 @@ -#include "meta_pw.h" +#include "op_pw_meta.h" #include "source_base/timer.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/source_pw/module_pwdft/operator_pw/meta_pw.h b/source/source_pw/module_pwdft/op_pw_meta.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/meta_pw.h rename to source/source_pw/module_pwdft/op_pw_meta.h index 8534170079..cc54aa16ba 100644 --- a/source/source_pw/module_pwdft/operator_pw/meta_pw.h +++ b/source/source_pw/module_pwdft/op_pw_meta.h @@ -1,7 +1,7 @@ #ifndef METAPW_H #define METAPW_H -#include "operator_pw.h" +#include "operator_pw/operator_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/meta_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/veff_pw.cpp b/source/source_pw/module_pwdft/op_pw_veff.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/veff_pw.cpp rename to source/source_pw/module_pwdft/op_pw_veff.cpp index 6406b9267a..bd5fa7f4e8 100644 --- a/source/source_pw/module_pwdft/operator_pw/veff_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_veff.cpp @@ -1,4 +1,4 @@ -#include "veff_pw.h" +#include "op_pw_veff.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" diff --git a/source/source_pw/module_pwdft/operator_pw/veff_pw.h b/source/source_pw/module_pwdft/op_pw_veff.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/veff_pw.h rename to source/source_pw/module_pwdft/op_pw_veff.h index 3c2024edc5..59a8aac39c 100644 --- a/source/source_pw/module_pwdft/operator_pw/veff_pw.h +++ b/source/source_pw/module_pwdft/op_pw_veff.h @@ -1,7 +1,7 @@ #ifndef VEFFPW_H #define VEFFPW_H -#include "operator_pw.h" +#include "operator_pw/operator_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/veff_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp b/source/source_pw/module_pwdft/op_pw_vel.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp rename to source/source_pw/module_pwdft/op_pw_vel.cpp index f9a7aa6333..b4f0127586 100644 --- a/source/source_pw/module_pwdft/operator_pw/velocity_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_vel.cpp @@ -1,4 +1,4 @@ -#include "velocity_pw.h" +#include "op_pw_vel.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/operator_pw/velocity_pw.h b/source/source_pw/module_pwdft/op_pw_vel.h similarity index 98% rename from source/source_pw/module_pwdft/operator_pw/velocity_pw.h rename to source/source_pw/module_pwdft/op_pw_vel.h index 191e07fde3..16967e3ddf 100644 --- a/source/source_pw/module_pwdft/operator_pw/velocity_pw.h +++ b/source/source_pw/module_pwdft/op_pw_vel.h @@ -1,6 +1,6 @@ #ifndef VELOCITY_PW_H #define VELOCITY_PW_H -#include "operator_pw.h" +#include "operator_pw/operator_pw.h" #include "source_cell/unitcell.h" #include "source_pw/module_pwdft/VNL_in_pw.h" #include "source_basis/module_pw/pw_basis_k.h" From 98e429b28bdd306a14e18cb4acf176560748abfd Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:29:16 +0800 Subject: [PATCH 07/53] Refactor: Move and rename all operator_pw files to module_pwdft directory and clean up --- source/Makefile.Objects | 11 +++++---- source/source_pw/module_pwdft/CMakeLists.txt | 12 +++++----- source/source_pw/module_pwdft/exx_helper.h | 2 +- source/source_pw/module_pwdft/hamilt_pw.cpp | 4 ++-- .../operator_pw.cpp => op_pw.cpp} | 2 +- .../{operator_pw/operator_pw.h => op_pw.h} | 0 source/source_pw/module_pwdft/op_pw_ekin.h | 2 +- .../op_exx_pw.cpp => op_pw_exx.cpp} | 2 +- .../{operator_pw/op_exx_pw.h => op_pw_exx.h} | 2 +- .../exx_pw_ace.cpp => op_pw_exx_ace.cpp} | 2 +- .../exx_pw_pot.cpp => op_pw_exx_pot.cpp} | 2 +- source/source_pw/module_pwdft/op_pw_meta.h | 2 +- source/source_pw/module_pwdft/op_pw_nl.h | 2 +- .../onsite_proj_pw.cpp => op_pw_proj.cpp} | 2 +- .../onsite_proj_pw.h => op_pw_proj.h} | 2 +- source/source_pw/module_pwdft/op_pw_veff.h | 2 +- source/source_pw/module_pwdft/op_pw_vel.h | 2 +- .../module_pwdft/operator_pw/CMakeLists.txt | 23 ------------------- .../module_pwdft/stress_func_exx.cpp | 2 +- 19 files changed, 28 insertions(+), 50 deletions(-) rename source/source_pw/module_pwdft/{operator_pw/operator_pw.cpp => op_pw.cpp} (89%) rename source/source_pw/module_pwdft/{operator_pw/operator_pw.h => op_pw.h} (100%) rename source/source_pw/module_pwdft/{operator_pw/op_exx_pw.cpp => op_pw_exx.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/op_exx_pw.h => op_pw_exx.h} (99%) rename source/source_pw/module_pwdft/{operator_pw/exx_pw_ace.cpp => op_pw_exx_ace.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/exx_pw_pot.cpp => op_pw_exx_pot.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/onsite_proj_pw.cpp => op_pw_proj.cpp} (99%) rename source/source_pw/module_pwdft/{operator_pw/onsite_proj_pw.h => op_pw_proj.h} (99%) delete mode 100644 source/source_pw/module_pwdft/operator_pw/CMakeLists.txt diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 98d21a084f..6b8d1a8f39 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -50,7 +50,7 @@ VPATH=./src_global:\ ./source_pw/module_pwdft:\ ./source_pw/module_ofdft:\ ./source_pw/module_stodft:\ -./source_pw/module_pwdft/operator_pw:\ + ./source_pw/module_pwdft/kernels:\ ./source_pw/module_pwdft/module_exx_helper:\ ./source_pw/module_stodft/kernels:\ @@ -308,12 +308,12 @@ OBJS_GINT=batch_biggrid.o\ OBJS_HAMILT=hamilt_pw.o\ hamilt_sdft_pw.o\ operator.o\ - operator_pw.o\ - op_exx_pw.o\ + op_pw.o\ + op_pw_exx.o\ op_pw_ekin.o\ ekinetic_op.o\ - exx_pw_ace.o\ - exx_pw_pot.o\ + op_pw_exx_ace.o\ + op_pw_exx_pot.o\ hpsi_norm_op.o\ op_pw_veff.o\ veff_op.o\ @@ -322,6 +322,7 @@ OBJS_HAMILT=hamilt_pw.o\ op_pw_meta.o\ meta_op.o\ op_pw_vel.o\ + op_pw_proj.o\ radial_proj.o\ exx_helper.o\ vec_mul_vec_complex_op.o\ diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index b5fa43a741..6e7c7be7e3 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -1,4 +1,4 @@ -add_subdirectory(operator_pw) + list(APPEND objects hamilt_pw.cpp @@ -7,11 +7,11 @@ list(APPEND objects op_pw_nl.cpp op_pw_meta.cpp op_pw_vel.cpp - operator_pw/operator_pw.cpp - operator_pw/onsite_proj_pw.cpp - operator_pw/op_exx_pw.cpp - operator_pw/exx_pw_ace.cpp - operator_pw/exx_pw_pot.cpp + op_pw.cpp + op_pw_proj.cpp + op_pw_exx.cpp + op_pw_exx_ace.cpp + op_pw_exx_pot.cpp setup_pot.cpp setup_pwrho.cpp setup_pwwfc.cpp diff --git a/source/source_pw/module_pwdft/exx_helper.h b/source/source_pw/module_pwdft/exx_helper.h index 9ab8eab12d..283b035760 100644 --- a/source/source_pw/module_pwdft/exx_helper.h +++ b/source/source_pw/module_pwdft/exx_helper.h @@ -1,6 +1,6 @@ #include "source_psi/psi.h" #include "source_base/matrix.h" -#include "source_pw/module_pwdft/operator_pw/op_exx_pw.h" +#include "source_pw/module_pwdft/op_pw_exx.h" #ifndef EXX_HELPER_H #define EXX_HELPER_H diff --git a/source/source_pw/module_pwdft/hamilt_pw.cpp b/source/source_pw/module_pwdft/hamilt_pw.cpp index a3f7a8e9e7..27a56cbe11 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.cpp +++ b/source/source_pw/module_pwdft/hamilt_pw.cpp @@ -8,8 +8,8 @@ #include "op_pw_ekin.h" #include "op_pw_meta.h" #include "op_pw_nl.h" -#include "operator_pw/onsite_proj_pw.h" -#include "operator_pw/op_exx_pw.h" +#include "op_pw_proj.h" +#include "op_pw_exx.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info namespace hamilt diff --git a/source/source_pw/module_pwdft/operator_pw/operator_pw.cpp b/source/source_pw/module_pwdft/op_pw.cpp similarity index 89% rename from source/source_pw/module_pwdft/operator_pw/operator_pw.cpp rename to source/source_pw/module_pwdft/op_pw.cpp index 331545a3a3..b4289bc023 100644 --- a/source/source_pw/module_pwdft/operator_pw/operator_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw.cpp @@ -1,6 +1,6 @@ #include "source_base/timer.h" #include "source_hamilt/operator.h" -#include "source_pw/module_pwdft/operator_pw/operator_pw.h" +#include "op_pw.h" using namespace hamilt; diff --git a/source/source_pw/module_pwdft/operator_pw/operator_pw.h b/source/source_pw/module_pwdft/op_pw.h similarity index 100% rename from source/source_pw/module_pwdft/operator_pw/operator_pw.h rename to source/source_pw/module_pwdft/op_pw.h diff --git a/source/source_pw/module_pwdft/op_pw_ekin.h b/source/source_pw/module_pwdft/op_pw_ekin.h index 91adbc31be..adfb67eb7e 100644 --- a/source/source_pw/module_pwdft/op_pw_ekin.h +++ b/source/source_pw/module_pwdft/op_pw_ekin.h @@ -1,7 +1,7 @@ #ifndef EKINETICPW_H #define EKINETICPW_H -#include "operator_pw/operator_pw.h" +#include "op_pw.h" #include "source_pw/module_pwdft/kernels/ekinetic_op.h" #include diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp b/source/source_pw/module_pwdft/op_pw_exx.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp rename to source/source_pw/module_pwdft/op_pw_exx.cpp index a949a806c7..be29938057 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/constants.h" #include "source_base/global_variable.h" diff --git a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h b/source/source_pw/module_pwdft/op_pw_exx.h similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/op_exx_pw.h rename to source/source_pw/module_pwdft/op_pw_exx.h index 4e9d953afc..0329de8477 100644 --- a/source/source_pw/module_pwdft/operator_pw/op_exx_pw.h +++ b/source/source_pw/module_pwdft/op_pw_exx.h @@ -1,7 +1,7 @@ #ifndef OPEXXPW_H #define OPEXXPW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_base/kernels/math_kernel_op.h" #include "source_base/macros.h" #include "source_base/matrix.h" diff --git a/source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp b/source/source_pw/module_pwdft/op_pw_exx_ace.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp rename to source/source_pw/module_pwdft/op_pw_exx_ace.cpp index 0812a31bf2..d6c7f6517d 100644 --- a/source/source_pw/module_pwdft/operator_pw/exx_pw_ace.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx_ace.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/parallel_comm.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/exx_info.h" diff --git a/source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp b/source/source_pw/module_pwdft/op_pw_exx_pot.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp rename to source/source_pw/module_pwdft/op_pw_exx_pot.cpp index e353e5ee60..042276cd28 100644 --- a/source/source_pw/module_pwdft/operator_pw/exx_pw_pot.cpp +++ b/source/source_pw/module_pwdft/op_pw_exx_pot.cpp @@ -1,4 +1,4 @@ -#include "op_exx_pw.h" +#include "op_pw_exx.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info diff --git a/source/source_pw/module_pwdft/op_pw_meta.h b/source/source_pw/module_pwdft/op_pw_meta.h index cc54aa16ba..84a8f322a7 100644 --- a/source/source_pw/module_pwdft/op_pw_meta.h +++ b/source/source_pw/module_pwdft/op_pw_meta.h @@ -1,7 +1,7 @@ #ifndef METAPW_H #define METAPW_H -#include "operator_pw/operator_pw.h" +#include "op_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/meta_op.h" diff --git a/source/source_pw/module_pwdft/op_pw_nl.h b/source/source_pw/module_pwdft/op_pw_nl.h index 4a7eab8c97..e5cc203721 100644 --- a/source/source_pw/module_pwdft/op_pw_nl.h +++ b/source/source_pw/module_pwdft/op_pw_nl.h @@ -1,7 +1,7 @@ #ifndef NONLOCALPW_H #define NONLOCALPW_H -#include "operator_pw/operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" #include "source_pw/module_pwdft/kernels/nonlocal_op.h" diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp b/source/source_pw/module_pwdft/op_pw_proj.cpp similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp rename to source/source_pw/module_pwdft/op_pw_proj.cpp index 249f78e4a7..d28bce4165 100644 --- a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.cpp +++ b/source/source_pw/module_pwdft/op_pw_proj.cpp @@ -1,4 +1,4 @@ -#include "onsite_proj_pw.h" +#include "op_pw_proj.h" #include "source_base/timer.h" #include "source_base/parallel_reduce.h" diff --git a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h b/source/source_pw/module_pwdft/op_pw_proj.h similarity index 99% rename from source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h rename to source/source_pw/module_pwdft/op_pw_proj.h index 3eca4d99d4..50207cc7b7 100644 --- a/source/source_pw/module_pwdft/operator_pw/onsite_proj_pw.h +++ b/source/source_pw/module_pwdft/op_pw_proj.h @@ -1,7 +1,7 @@ #ifndef MODULEHAMILTPW_ONSITE_PROJ_PW_H #define MODULEHAMILTPW_ONSITE_PROJ_PW_H -#include "operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/op_pw_veff.h b/source/source_pw/module_pwdft/op_pw_veff.h index 59a8aac39c..fa7fe40872 100644 --- a/source/source_pw/module_pwdft/op_pw_veff.h +++ b/source/source_pw/module_pwdft/op_pw_veff.h @@ -1,7 +1,7 @@ #ifndef VEFFPW_H #define VEFFPW_H -#include "operator_pw/operator_pw.h" +#include "op_pw.h" #include "source_base/matrix.h" #include "source_basis/module_pw/pw_basis_k.h" #include "source_pw/module_pwdft/kernels/veff_op.h" diff --git a/source/source_pw/module_pwdft/op_pw_vel.h b/source/source_pw/module_pwdft/op_pw_vel.h index 16967e3ddf..8315eb7041 100644 --- a/source/source_pw/module_pwdft/op_pw_vel.h +++ b/source/source_pw/module_pwdft/op_pw_vel.h @@ -1,6 +1,6 @@ #ifndef VELOCITY_PW_H #define VELOCITY_PW_H -#include "operator_pw/operator_pw.h" +#include "op_pw.h" #include "source_cell/unitcell.h" #include "source_pw/module_pwdft/VNL_in_pw.h" #include "source_basis/module_pw/pw_basis_k.h" diff --git a/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt b/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt deleted file mode 100644 index 0a0e923ee0..0000000000 --- a/source/source_pw/module_pwdft/operator_pw/CMakeLists.txt +++ /dev/null @@ -1,23 +0,0 @@ -list(APPEND operator_ks_pw_srcs - operator_pw.cpp - ekinetic_pw.cpp - veff_pw.cpp - nonlocal_pw.cpp - meta_pw.cpp - velocity_pw.cpp - onsite_proj_pw.cpp - op_exx_pw.cpp - exx_pw_ace.cpp - exx_pw_pot.cpp -) - -# this library is included in module_pwdft now -#add_library( -# operator_ks_pw -# OBJECT -# ${operator_ks_pw_srcs} -#) - -#if(ENABLE_COVERAGE) -# add_coverage(operator_ks_pw) -#endif() diff --git a/source/source_pw/module_pwdft/stress_func_exx.cpp b/source/source_pw/module_pwdft/stress_func_exx.cpp index cf0bf2af88..73e7f7e214 100644 --- a/source/source_pw/module_pwdft/stress_func_exx.cpp +++ b/source/source_pw/module_pwdft/stress_func_exx.cpp @@ -1,5 +1,5 @@ #include "source_hamilt/module_xc/exx_info.h" -#include "operator_pw/op_exx_pw.h" +#include "op_pw_exx.h" #include "source_base/parallel_common.h" #include "stress_pw.h" From 1158a0e70d3929672bd6c0e5a3557b802aad5e6b Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:32:47 +0800 Subject: [PATCH 08/53] Refactor: Rename stress_func_xxx files to stress_xxx by removing _func suffix --- source/Makefile.Objects | 22 +++++++++---------- source/source_pw/module_pwdft/CMakeLists.txt | 22 +++++++++---------- .../{stress_func_cc.cpp => stress_cc.cpp} | 0 .../{stress_func_ewa.cpp => stress_ewa.cpp} | 0 .../{stress_func_exx.cpp => stress_exx.cpp} | 0 .../{stress_func_gga.cpp => stress_gga.cpp} | 0 .../{stress_func_har.cpp => stress_har.cpp} | 0 .../{stress_func_kin.cpp => stress_kin.cpp} | 0 .../{stress_func_loc.cpp => stress_loc.cpp} | 0 .../{stress_func_mgga.cpp => stress_mgga.cpp} | 0 .../{stress_func_nl.cpp => stress_nl.cpp} | 0 ...ress_func_onsite.cpp => stress_onsite.cpp} | 0 .../{stress_func_us.cpp => stress_us.cpp} | 0 13 files changed, 22 insertions(+), 22 deletions(-) rename source/source_pw/module_pwdft/{stress_func_cc.cpp => stress_cc.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_ewa.cpp => stress_ewa.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_exx.cpp => stress_exx.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_gga.cpp => stress_gga.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_har.cpp => stress_har.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_kin.cpp => stress_kin.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_loc.cpp => stress_loc.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_mgga.cpp => stress_mgga.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_nl.cpp => stress_nl.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_onsite.cpp => stress_onsite.cpp} (100%) rename source/source_pw/module_pwdft/{stress_func_us.cpp => stress_us.cpp} (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 6b8d1a8f39..88ded0411d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -729,17 +729,17 @@ OBJS_SRCPW=H_Ewald_pw.o\ sto_func.o\ sto_forces.o\ sto_stress_pw.o\ - stress_func_cc.o\ - stress_func_ewa.o\ - stress_func_exx.o\ - stress_func_gga.o\ - stress_func_mgga.o\ - stress_func_har.o\ - stress_func_kin.o\ - stress_func_loc.o\ - stress_func_nl.o\ - stress_func_us.o\ - stress_func_onsite.o\ + stress_cc.o\ + stress_ewa.o\ + stress_exx.o\ + stress_gga.o\ + stress_mgga.o\ + stress_har.o\ + stress_kin.o\ + stress_loc.o\ + stress_nl.o\ + stress_us.o\ + stress_onsite.o\ stress_pw.o\ of_stress_pw.o\ of_print_info.o\ diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 6e7c7be7e3..29ccf26b0a 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -21,17 +21,17 @@ list(APPEND objects forces.cpp forces_us.cpp forces_onsite.cpp - stress_func_cc.cpp - stress_func_ewa.cpp - stress_func_gga.cpp - stress_func_mgga.cpp - stress_func_har.cpp - stress_func_kin.cpp - stress_func_loc.cpp - stress_func_nl.cpp - stress_func_us.cpp - stress_func_onsite.cpp - stress_func_exx.cpp + stress_cc.cpp + stress_ewa.cpp + stress_gga.cpp + stress_mgga.cpp + stress_har.cpp + stress_kin.cpp + stress_loc.cpp + stress_nl.cpp + stress_us.cpp + stress_onsite.cpp + stress_exx.cpp stress_pw.cpp VL_in_pw.cpp VNL_in_pw.cpp diff --git a/source/source_pw/module_pwdft/stress_func_cc.cpp b/source/source_pw/module_pwdft/stress_cc.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_cc.cpp rename to source/source_pw/module_pwdft/stress_cc.cpp diff --git a/source/source_pw/module_pwdft/stress_func_ewa.cpp b/source/source_pw/module_pwdft/stress_ewa.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_ewa.cpp rename to source/source_pw/module_pwdft/stress_ewa.cpp diff --git a/source/source_pw/module_pwdft/stress_func_exx.cpp b/source/source_pw/module_pwdft/stress_exx.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_exx.cpp rename to source/source_pw/module_pwdft/stress_exx.cpp diff --git a/source/source_pw/module_pwdft/stress_func_gga.cpp b/source/source_pw/module_pwdft/stress_gga.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_gga.cpp rename to source/source_pw/module_pwdft/stress_gga.cpp diff --git a/source/source_pw/module_pwdft/stress_func_har.cpp b/source/source_pw/module_pwdft/stress_har.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_har.cpp rename to source/source_pw/module_pwdft/stress_har.cpp diff --git a/source/source_pw/module_pwdft/stress_func_kin.cpp b/source/source_pw/module_pwdft/stress_kin.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_kin.cpp rename to source/source_pw/module_pwdft/stress_kin.cpp diff --git a/source/source_pw/module_pwdft/stress_func_loc.cpp b/source/source_pw/module_pwdft/stress_loc.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_loc.cpp rename to source/source_pw/module_pwdft/stress_loc.cpp diff --git a/source/source_pw/module_pwdft/stress_func_mgga.cpp b/source/source_pw/module_pwdft/stress_mgga.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_mgga.cpp rename to source/source_pw/module_pwdft/stress_mgga.cpp diff --git a/source/source_pw/module_pwdft/stress_func_nl.cpp b/source/source_pw/module_pwdft/stress_nl.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_nl.cpp rename to source/source_pw/module_pwdft/stress_nl.cpp diff --git a/source/source_pw/module_pwdft/stress_func_onsite.cpp b/source/source_pw/module_pwdft/stress_onsite.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_onsite.cpp rename to source/source_pw/module_pwdft/stress_onsite.cpp diff --git a/source/source_pw/module_pwdft/stress_func_us.cpp b/source/source_pw/module_pwdft/stress_us.cpp similarity index 100% rename from source/source_pw/module_pwdft/stress_func_us.cpp rename to source/source_pw/module_pwdft/stress_us.cpp From 6dac2a71c9087b37198dbc5bf605817b28f4a41e Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:44:08 +0800 Subject: [PATCH 09/53] Rename V*_in_pw files to more concise names and update references MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 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. --- source/Makefile.Objects | 8 ++++---- source/source_cell/test/klist_test.cpp | 4 ++-- source/source_cell/test/klist_test_para.cpp | 4 ++-- source/source_esolver/esolver_fp.h | 2 +- source/source_esolver/esolver_ks_pw.cpp | 2 +- source/source_esolver/esolver_ks_pw.h | 2 +- source/source_estate/module_pot/pot_sep.h | 2 +- source/source_estate/module_pot/potential_new.h | 4 ++-- source/source_estate/setup_estate_pw.h | 4 ++-- source/source_estate/test/elecstate_pw_test.cpp | 2 +- source/source_io/test/for_testing_input_conv.h | 2 +- source/source_io/test/for_testing_klist.h | 4 ++-- source/source_lcao/LCAO_set.h | 2 +- source/source_psi/psi_initializer.h | 2 +- source/source_psi/psi_initializer_atomic_random.h | 2 +- source/source_psi/psi_initializer_nao_random.h | 2 +- source/source_psi/psi_initializer_random.h | 2 +- source/source_psi/setup_psi_pw.h | 2 +- source/source_psi/test/psi_initializer_unit_test.cpp | 2 +- source/source_pw/module_ofdft/of_stress_pw.h | 2 +- source/source_pw/module_pwdft/CMakeLists.txt | 8 ++++---- source/source_pw/module_pwdft/elecond.h | 2 +- source/source_pw/module_pwdft/forces.h | 2 +- source/source_pw/module_pwdft/fs_nonlocal_tools.h | 2 +- source/source_pw/module_pwdft/hamilt_pw.h | 2 +- source/source_pw/module_pwdft/nonlocal_maths.hpp | 2 +- source/source_pw/module_pwdft/onsite_proj_tools.h | 2 +- source/source_pw/module_pwdft/op_pw_nl.h | 2 +- source/source_pw/module_pwdft/op_pw_vel.h | 2 +- source/source_pw/module_pwdft/setup_pot.cpp | 2 +- source/source_pw/module_pwdft/setup_pot.h | 2 +- source/source_pw/module_pwdft/stress_func.h | 2 +- source/source_pw/module_pwdft/stress_pw.h | 2 +- source/source_pw/module_pwdft/{VL_in_pw.cpp => vl_pw.cpp} | 2 +- source/source_pw/module_pwdft/{VL_in_pw.h => vl_pw.h} | 0 .../source_pw/module_pwdft/{VNL_in_pw.cpp => vnl_pw.cpp} | 2 +- source/source_pw/module_pwdft/{VNL_in_pw.h => vnl_pw.h} | 0 .../module_pwdft/{VNL_grad_pw.cpp => vnl_pw_grad.cpp} | 2 +- .../module_pwdft/{VSep_in_pw.cpp => vsep_pw.cpp} | 2 +- source/source_pw/module_pwdft/{VSep_in_pw.h => vsep_pw.h} | 0 source/source_pw/module_stodft/sto_stress_pw.h | 2 +- 41 files changed, 49 insertions(+), 49 deletions(-) rename source/source_pw/module_pwdft/{VL_in_pw.cpp => vl_pw.cpp} (99%) rename source/source_pw/module_pwdft/{VL_in_pw.h => vl_pw.h} (100%) rename source/source_pw/module_pwdft/{VNL_in_pw.cpp => vnl_pw.cpp} (99%) rename source/source_pw/module_pwdft/{VNL_in_pw.h => vnl_pw.h} (100%) rename source/source_pw/module_pwdft/{VNL_grad_pw.cpp => vnl_pw_grad.cpp} (99%) rename source/source_pw/module_pwdft/{VSep_in_pw.cpp => vsep_pw.cpp} (99%) rename source/source_pw/module_pwdft/{VSep_in_pw.h => vsep_pw.h} (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 88ded0411d..3f8c5bcea8 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -686,9 +686,9 @@ OBJS_PARALLEL=parallel_common.o\ OBJS_SRCPW=H_Ewald_pw.o\ dnrm2.o\ - VL_in_pw.o\ - VNL_in_pw.o\ - VNL_grad_pw.o\ + vl_pw.o\ + vnl_pw.o\ + vnl_pw_grad.o\ chgmixing.o\ charge.o\ charge_init.o\ @@ -754,7 +754,7 @@ OBJS_SRCPW=H_Ewald_pw.o\ sto_dos.o\ onsite_projector.o\ onsite_proj_tools.o\ - VSep_in_pw.o + vsep_pw.o OBJS_VDW=vdw.o\ vdwd2_parameters.o\ diff --git a/source/source_cell/test/klist_test.cpp b/source/source_cell/test/klist_test.cpp index 4d351af719..f14071f0f4 100644 --- a/source/source_cell/test/klist_test.cpp +++ b/source/source_cell/test/klist_test.cpp @@ -12,8 +12,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#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_parameter/parameter.h" diff --git a/source/source_cell/test/klist_test_para.cpp b/source/source_cell/test/klist_test_para.cpp index 789e58e8e5..032372e5a3 100644 --- a/source/source_cell/test/klist_test_para.cpp +++ b/source/source_cell/test/klist_test_para.cpp @@ -19,8 +19,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#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" #undef private diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h index 94faa31e74..9edf4f3367 100644 --- a/source/source_esolver/esolver_fp.h +++ b/source/source_esolver/esolver_fp.h @@ -10,7 +10,7 @@ #include "source_estate/elecstate.h" // electronic states #include "source_estate/module_charge/charge_extra.h" // charge extrapolation #include "source_hamilt/module_surchem/surchem.h" // solvation model -#include "source_pw/module_pwdft/VL_in_pw.h" // local pseudopotential +#include "source_pw/module_pwdft/vl_pw.h" // local pseudopotential #include "source_pw/module_pwdft/structure_factor.h" // structure factor #include diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 11088a6daf..511ccf3b5f 100644 --- a/source/source_esolver/esolver_ks_pw.cpp +++ b/source/source_esolver/esolver_ks_pw.cpp @@ -12,7 +12,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_lcao/module_dftu/dftu.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" #include "source_pw/module_pwdft/hamilt_pw.h" #include "source_pw/module_pwdft/forces.h" diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h index be90caa973..01e1027d79 100644 --- a/source/source_esolver/esolver_ks_pw.h +++ b/source/source_esolver/esolver_ks_pw.h @@ -2,7 +2,7 @@ #define ESOLVER_KS_PW_H #include "./esolver_ks.h" #include "source_psi/setup_psi_pw.h" // mohan add 20251012 -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" #include "source_pw/module_pwdft/exx_helper.h" #include "source_pw/module_pwdft/op_pw_vel.h" diff --git a/source/source_estate/module_pot/pot_sep.h b/source/source_estate/module_pot/pot_sep.h index fce110cb40..cb4368030d 100644 --- a/source/source_estate/module_pot/pot_sep.h +++ b/source/source_estate/module_pot/pot_sep.h @@ -3,7 +3,7 @@ #include "pot_base.h" #include "source_base/matrix.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" namespace elecstate { diff --git a/source/source_estate/module_pot/potential_new.h b/source/source_estate/module_pot/potential_new.h index 0d7e2b2be4..5b888e7d8b 100644 --- a/source/source_estate/module_pot/potential_new.h +++ b/source/source_estate/module_pot/potential_new.h @@ -3,8 +3,8 @@ #include "source_base/complexmatrix.h" #include "source_hamilt/module_surchem/surchem.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "pot_base.h" diff --git a/source/source_estate/setup_estate_pw.h b/source/source_estate/setup_estate_pw.h index 44864ad588..81a2261f6d 100644 --- a/source/source_estate/setup_estate_pw.h +++ b/source/source_estate/setup_estate_pw.h @@ -6,8 +6,8 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" namespace elecstate { diff --git a/source/source_estate/test/elecstate_pw_test.cpp b/source/source_estate/test/elecstate_pw_test.cpp index 27b9bea73a..c71a38002e 100644 --- a/source/source_estate/test/elecstate_pw_test.cpp +++ b/source/source_estate/test/elecstate_pw_test.cpp @@ -6,7 +6,7 @@ #define protected public #include "source_estate/elecstate_pw.h" #include "source_hamilt/module_xc/xc_functional.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_io/module_parameter/parameter.h" // mock functions for testing int XC_Functional::func_type = 1; diff --git a/source/source_io/test/for_testing_input_conv.h b/source/source_io/test/for_testing_input_conv.h index d9cd4d053d..6fe441c20e 100644 --- a/source/source_io/test/for_testing_input_conv.h +++ b/source/source_io/test/for_testing_input_conv.h @@ -14,7 +14,7 @@ #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/module_rt/evolve_elec.h" #include "source_lcao/module_rt/td_velocity.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_hsolver/hsolver_lcao.h" #include "source_io/berryphase.h" diff --git a/source/source_io/test/for_testing_klist.h b/source/source_io/test/for_testing_klist.h index e8d518fa49..675c3de3c4 100644 --- a/source/source_io/test/for_testing_klist.h +++ b/source/source_io/test/for_testing_klist.h @@ -11,8 +11,8 @@ #include "source_cell/setup_nonlocal.h" #include "source_cell/unitcell.h" #include "source_estate/magnetism.h" -#include "source_pw/module_pwdft/VL_in_pw.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#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" diff --git a/source/source_lcao/LCAO_set.h b/source/source_lcao/LCAO_set.h index 1e1aa6e5a3..fc7d807a37 100644 --- a/source/source_lcao/LCAO_set.h +++ b/source/source_lcao/LCAO_set.h @@ -9,7 +9,7 @@ #include "source_pw/module_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis.h" #include "source_hamilt/module_surchem/surchem.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_lcao/module_deepks/LCAO_deepks.h" #include "source_lcao/module_dftu/dftu.h" #include "source_lcao/setup_exx.h" diff --git a/source/source_psi/psi_initializer.h b/source/source_psi/psi_initializer.h index 7f48fc7d58..a812656209 100644 --- a/source/source_psi/psi_initializer.h +++ b/source/source_psi/psi_initializer.h @@ -2,7 +2,7 @@ #define PSI_INITIALIZER_H // data structure support #include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_psi/psi.h" // for psi data structure // smart pointer for auto-memory management diff --git a/source/source_psi/psi_initializer_atomic_random.h b/source/source_psi/psi_initializer_atomic_random.h index e37adc4c23..2137527c4a 100644 --- a/source/source_psi/psi_initializer_atomic_random.h +++ b/source/source_psi/psi_initializer_atomic_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H #define PSI_INITIALIZER_ATOMIC_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer_atomic.h" /* diff --git a/source/source_psi/psi_initializer_nao_random.h b/source/source_psi/psi_initializer_nao_random.h index 0dd1853a13..10613039ee 100644 --- a/source/source_psi/psi_initializer_nao_random.h +++ b/source/source_psi/psi_initializer_nao_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_NAO_RANDOM_H #define PSI_INITIALIZER_NAO_RANDOM_H #include "source_cell/parallel_kpoints.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer_nao.h" /* diff --git a/source/source_psi/psi_initializer_random.h b/source/source_psi/psi_initializer_random.h index 2c9ab4a5c4..cffa907e98 100644 --- a/source/source_psi/psi_initializer_random.h +++ b/source/source_psi/psi_initializer_random.h @@ -1,7 +1,7 @@ #ifndef PSI_INITIALIZER_RANDOM_H #define PSI_INITIALIZER_RANDOM_H -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "psi_initializer.h" /* diff --git a/source/source_psi/setup_psi_pw.h b/source/source_psi/setup_psi_pw.h index 99407f67e1..7930baed5f 100644 --- a/source/source_psi/setup_psi_pw.h +++ b/source/source_psi/setup_psi_pw.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_basis/module_pw/pw_basis_k.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_io/module_parameter/input_parameter.h" #include "source_base/module_device/device.h" #include "source_hamilt/hamilt.h" diff --git a/source/source_psi/test/psi_initializer_unit_test.cpp b/source/source_psi/test/psi_initializer_unit_test.cpp index 0bfad3d371..cc702d5697 100644 --- a/source/source_psi/test/psi_initializer_unit_test.cpp +++ b/source/source_psi/test/psi_initializer_unit_test.cpp @@ -8,7 +8,7 @@ #include "../psi_initializer_nao.h" #include "../psi_initializer_nao_random.h" #include "../psi_initializer_random.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_cell/klist.h" /* diff --git a/source/source_pw/module_ofdft/of_stress_pw.h b/source/source_pw/module_ofdft/of_stress_pw.h index e6efdca212..d5d5d5feb1 100644 --- a/source/source_pw/module_ofdft/of_stress_pw.h +++ b/source/source_pw/module_ofdft/of_stress_pw.h @@ -2,7 +2,7 @@ #define OF_STRESS_PW_H #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/stress_func.h" class OF_Stress_PW : public Stress_Func diff --git a/source/source_pw/module_pwdft/CMakeLists.txt b/source/source_pw/module_pwdft/CMakeLists.txt index 29ccf26b0a..3c525240ea 100644 --- a/source/source_pw/module_pwdft/CMakeLists.txt +++ b/source/source_pw/module_pwdft/CMakeLists.txt @@ -33,9 +33,9 @@ list(APPEND objects stress_onsite.cpp stress_exx.cpp stress_pw.cpp - VL_in_pw.cpp - VNL_in_pw.cpp - VNL_grad_pw.cpp + vl_pw.cpp + vnl_pw.cpp + vnl_pw_grad.cpp structure_factor.cpp structure_factor_k.cpp soc.cpp @@ -46,7 +46,7 @@ list(APPEND objects radial_proj.cpp onsite_projector.cpp onsite_proj_tools.cpp - VSep_in_pw.cpp + vsep_pw.cpp ) add_library( diff --git a/source/source_pw/module_pwdft/elecond.h b/source/source_pw/module_pwdft/elecond.h index c48f843dd2..83a4a85d25 100644 --- a/source/source_pw/module_pwdft/elecond.h +++ b/source/source_pw/module_pwdft/elecond.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "source_cell/unitcell.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/op_pw_vel.h" template diff --git a/source/source_pw/module_pwdft/forces.h b/source/source_pw/module_pwdft/forces.h index 61466fcdd6..9730109071 100644 --- a/source/source_pw/module_pwdft/forces.h +++ b/source/source_pw/module_pwdft/forces.h @@ -9,7 +9,7 @@ #include "source_cell/klist.h" #include "source_cell/module_symmetry/symmetry.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/kernels/force_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/fs_nonlocal_tools.h b/source/source_pw/module_pwdft/fs_nonlocal_tools.h index ffe745f07e..5a96f71fb9 100644 --- a/source/source_pw/module_pwdft/fs_nonlocal_tools.h +++ b/source/source_pw/module_pwdft/fs_nonlocal_tools.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/hamilt_pw.h b/source/source_pw/module_pwdft/hamilt_pw.h index e57f0df4c4..d3411c54f4 100644 --- a/source/source_pw/module_pwdft/hamilt_pw.h +++ b/source/source_pw/module_pwdft/hamilt_pw.h @@ -6,7 +6,7 @@ #include "source_estate/module_pot/potential_new.h" #include "source_esolver/esolver_ks_pw.h" #include "source_hamilt/hamilt.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_base/kernels/math_kernel_op.h" #include "source_pw/module_pwdft/exx_helper.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06 diff --git a/source/source_pw/module_pwdft/nonlocal_maths.hpp b/source/source_pw/module_pwdft/nonlocal_maths.hpp index 07cd28de2d..70d812e7c9 100644 --- a/source/source_pw/module_pwdft/nonlocal_maths.hpp +++ b/source/source_pw/module_pwdft/nonlocal_maths.hpp @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/onsite_proj_tools.h b/source/source_pw/module_pwdft/onsite_proj_tools.h index a8b7a56b8e..2bfa5ebb44 100644 --- a/source/source_pw/module_pwdft/onsite_proj_tools.h +++ b/source/source_pw/module_pwdft/onsite_proj_tools.h @@ -5,7 +5,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_psi/psi.h" diff --git a/source/source_pw/module_pwdft/op_pw_nl.h b/source/source_pw/module_pwdft/op_pw_nl.h index e5cc203721..829bb31e93 100644 --- a/source/source_pw/module_pwdft/op_pw_nl.h +++ b/source/source_pw/module_pwdft/op_pw_nl.h @@ -7,7 +7,7 @@ #include "source_pw/module_pwdft/kernels/nonlocal_op.h" #include "source_base/kernels/math_kernel_op.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" namespace hamilt { diff --git a/source/source_pw/module_pwdft/op_pw_vel.h b/source/source_pw/module_pwdft/op_pw_vel.h index 8315eb7041..211ce4007e 100644 --- a/source/source_pw/module_pwdft/op_pw_vel.h +++ b/source/source_pw/module_pwdft/op_pw_vel.h @@ -2,7 +2,7 @@ #define VELOCITY_PW_H #include "op_pw.h" #include "source_cell/unitcell.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_basis/module_pw/pw_basis_k.h" namespace hamilt { diff --git a/source/source_pw/module_pwdft/setup_pot.cpp b/source/source_pw/module_pwdft/setup_pot.cpp index 5080e265f7..d8a340535c 100644 --- a/source/source_pw/module_pwdft/setup_pot.cpp +++ b/source/source_pw/module_pwdft/setup_pot.cpp @@ -4,7 +4,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_pw/module_pwdft/onsite_projector.h" #include "source_lcao/module_dftu/dftu.h" -#include "source_pw/module_pwdft/VSep_in_pw.h" +#include "source_pw/module_pwdft/vsep_pw.h" template void pw::setup_pot(const int istep, diff --git a/source/source_pw/module_pwdft/setup_pot.h b/source/source_pw/module_pwdft/setup_pot.h index 3849ee5087..0f691bbfc7 100644 --- a/source/source_pw/module_pwdft/setup_pot.h +++ b/source/source_pw/module_pwdft/setup_pot.h @@ -6,7 +6,7 @@ #include "source_cell/klist.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_hamilt/hamilt.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06 diff --git a/source/source_pw/module_pwdft/stress_func.h b/source/source_pw/module_pwdft/stress_func.h index 3f0a79b6d3..815298aa9d 100644 --- a/source/source_pw/module_pwdft/stress_func.h +++ b/source/source_pw/module_pwdft/stress_func.h @@ -11,7 +11,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_cell/klist.h" #include "source_estate/module_charge/charge.h" -#include "source_pw/module_pwdft/VNL_in_pw.h" +#include "source_pw/module_pwdft/vnl_pw.h" #include "source_pw/module_pwdft/kernels/stress_op.h" #include "source_pw/module_pwdft/structure_factor.h" #include "source_base/kernels/math_kernel_op.h" diff --git a/source/source_pw/module_pwdft/stress_pw.h b/source/source_pw/module_pwdft/stress_pw.h index 0fb31fecaa..dde4688681 100644 --- a/source/source_pw/module_pwdft/stress_pw.h +++ b/source/source_pw/module_pwdft/stress_pw.h @@ -2,7 +2,7 @@ #define STRESS_PW_H #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "stress_func.h" #include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-07 diff --git a/source/source_pw/module_pwdft/VL_in_pw.cpp b/source/source_pw/module_pwdft/vl_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VL_in_pw.cpp rename to source/source_pw/module_pwdft/vl_pw.cpp index 66c0b595bb..672fbd6185 100644 --- a/source/source_pw/module_pwdft/VL_in_pw.cpp +++ b/source/source_pw/module_pwdft/vl_pw.cpp @@ -1,4 +1,4 @@ -#include "VL_in_pw.h" +#include "vl_pw.h" #include "source_io/module_parameter/parameter.h" #include "source_base/libm/libm.h" #include "source_base/math_integral.h" diff --git a/source/source_pw/module_pwdft/VL_in_pw.h b/source/source_pw/module_pwdft/vl_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VL_in_pw.h rename to source/source_pw/module_pwdft/vl_pw.h diff --git a/source/source_pw/module_pwdft/VNL_in_pw.cpp b/source/source_pw/module_pwdft/vnl_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VNL_in_pw.cpp rename to source/source_pw/module_pwdft/vnl_pw.cpp index 3b63c28f3d..52d3d447da 100644 --- a/source/source_pw/module_pwdft/VNL_in_pw.cpp +++ b/source/source_pw/module_pwdft/vnl_pw.cpp @@ -1,4 +1,4 @@ -#include "VNL_in_pw.h" +#include "vnl_pw.h" #include "source_io/module_parameter/parameter.h" #include "source_base/clebsch_gordan_coeff.h" diff --git a/source/source_pw/module_pwdft/VNL_in_pw.h b/source/source_pw/module_pwdft/vnl_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VNL_in_pw.h rename to source/source_pw/module_pwdft/vnl_pw.h diff --git a/source/source_pw/module_pwdft/VNL_grad_pw.cpp b/source/source_pw/module_pwdft/vnl_pw_grad.cpp similarity index 99% rename from source/source_pw/module_pwdft/VNL_grad_pw.cpp rename to source/source_pw/module_pwdft/vnl_pw_grad.cpp index 0cc37eccdb..eb70520f25 100644 --- a/source/source_pw/module_pwdft/VNL_grad_pw.cpp +++ b/source/source_pw/module_pwdft/vnl_pw_grad.cpp @@ -1,4 +1,4 @@ -#include "VNL_in_pw.h" +#include "vnl_pw.h" #include "source_base/math_sphbes.h" #include "source_io/module_parameter/parameter.h" #include "source_base/timer.h" diff --git a/source/source_pw/module_pwdft/VSep_in_pw.cpp b/source/source_pw/module_pwdft/vsep_pw.cpp similarity index 99% rename from source/source_pw/module_pwdft/VSep_in_pw.cpp rename to source/source_pw/module_pwdft/vsep_pw.cpp index ee49a839a0..569ae0131c 100644 --- a/source/source_pw/module_pwdft/VSep_in_pw.cpp +++ b/source/source_pw/module_pwdft/vsep_pw.cpp @@ -1,4 +1,4 @@ -#include "VSep_in_pw.h" +#include "vsep_pw.h" #include "source_base/constants.h" #include "source_base/libm/libm.h" diff --git a/source/source_pw/module_pwdft/VSep_in_pw.h b/source/source_pw/module_pwdft/vsep_pw.h similarity index 100% rename from source/source_pw/module_pwdft/VSep_in_pw.h rename to source/source_pw/module_pwdft/vsep_pw.h diff --git a/source/source_pw/module_stodft/sto_stress_pw.h b/source/source_pw/module_stodft/sto_stress_pw.h index 8dbbc08804..fd47037249 100644 --- a/source/source_pw/module_stodft/sto_stress_pw.h +++ b/source/source_pw/module_stodft/sto_stress_pw.h @@ -3,7 +3,7 @@ #include "source_basis/module_pw/pw_basis_k.h" #include "source_estate/elecstate.h" -#include "source_pw/module_pwdft/VL_in_pw.h" +#include "source_pw/module_pwdft/vl_pw.h" #include "source_pw/module_pwdft/stress_func.h" #include "sto_wf.h" From e57560ccc163d816f2ebe1e86e540ba4145de7ef Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:49:38 +0800 Subject: [PATCH 10/53] fix Makefile.Objects --- source/Makefile.Objects | 29 ++++++++++++++--------------- 1 file changed, 14 insertions(+), 15 deletions(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 3f8c5bcea8..8f88d002ec 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -50,7 +50,6 @@ VPATH=./src_global:\ ./source_pw/module_pwdft:\ ./source_pw/module_ofdft:\ ./source_pw/module_stodft:\ - ./source_pw/module_pwdft/kernels:\ ./source_pw/module_pwdft/module_exx_helper:\ ./source_pw/module_stodft/kernels:\ @@ -168,8 +167,8 @@ OBJS_BASE=abfs-vector3_order.o\ ylm.o\ opt_CG.o\ opt_DCsrch.o\ - cubic_spline.o\ - spherical_bessel_transformer.o\ + cubic_spline.o\ + spherical_bessel_transformer.o\ mixing_data.o\ mixing.o\ plain_mixing.o\ @@ -418,18 +417,18 @@ OBJS_ORBITAL=ORB_atomic.o\ ORB_nonlocal_lm.o\ ORB_read.o\ parallel_orbitals.o\ - atomic_radials.o\ + atomic_radials.o\ hydrogen_radials.o\ pswfc_radials.o\ - beta_radials.o\ - sphbes_radials.o\ - numerical_radial.o\ - radial_collection.o\ - radial_set.o\ - real_gaunt_table.o\ - two_center_bundle.o\ - two_center_integrator.o\ - two_center_table.o\ + beta_radials.o\ + sphbes_radials.o\ + numerical_radial.o\ + radial_collection.o\ + radial_set.o\ + real_gaunt_table.o\ + two_center_bundle.o\ + two_center_integrator.o\ + two_center_table.o\ projgen.o\ OBJS_PSI=psi.o\ @@ -629,8 +628,8 @@ OBJS_LCAO=evolve_elec.o\ boundary_fix.o\ upsi.o\ FORCE_STRESS.o\ - FORCE_gamma.o\ - FORCE_k.o\ + FORCE_gamma.o\ + FORCE_k.o\ stress_tools.o\ edm.o\ pulay_fs_center2.o\ From 123478aa2f5433539d24001b5cb81c9dc9e53196 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Tue, 27 Jan 2026 13:56:51 +0800 Subject: [PATCH 11/53] Fix CI/CD error: Update operator_pw paths to new op_pw locations 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. --- source/source_hsolver/test/CMakeLists.txt | 14 +++++++------- source/source_hsolver/test/diago_mock.h | 2 +- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt index 217f8251b3..d074ddd8be 100644 --- a/source/source_hsolver/test/CMakeLists.txt +++ b/source/source_hsolver/test/CMakeLists.txt @@ -14,7 +14,7 @@ if (ENABLE_MPI) SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg @@ -22,7 +22,7 @@ if (ENABLE_MPI) SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_cg_float @@ -30,7 +30,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav @@ -38,7 +38,7 @@ if (ENABLE_MPI) SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_float @@ -46,7 +46,7 @@ if (ENABLE_MPI) SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) if(ENABLE_LCAO) AddTest( @@ -55,7 +55,7 @@ if (ENABLE_MPI) SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) AddTest( TARGET MODULE_HSOLVER_dav_real @@ -63,7 +63,7 @@ if (ENABLE_MPI) SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp ../../source_basis/module_pw/test/test_tool.cpp ../../source_hamilt/operator.cpp - ../../source_pw/module_pwdft/operator_pw/operator_pw.cpp + ../../source_pw/module_pwdft/op_pw.cpp ) endif() diff --git a/source/source_hsolver/test/diago_mock.h b/source/source_hsolver/test/diago_mock.h index 16e1359cae..75cced8409 100644 --- a/source/source_hsolver/test/diago_mock.h +++ b/source/source_hsolver/test/diago_mock.h @@ -443,7 +443,7 @@ void hamilt::HamiltPW, base_device::DEVICE_CPU>::sPsi(const } //Mock function h_psi -#include "source_pw/module_pwdft/operator_pw/operator_pw.h" +#include "source_pw/module_pwdft/op_pw.h" template class OperatorMock : public hamilt::Operator { From 37b91cc799bbb6f6262500c42ca4644a00502309 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 14:57:36 +0800 Subject: [PATCH 12/53] Rename psi_initializer* files to psi_init* and psi_init* to psi_prepare* MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 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. --- source/Makefile.Objects | 15 +++--- source/source_io/to_wannier90_lcao_in_pw.cpp | 4 +- source/source_psi/CMakeLists.txt | 14 ++--- ...ializer_atomic.cpp => psi_init_atomic.cpp} | 46 ++++++++-------- ...initializer_atomic.h => psi_init_atomic.h} | 12 ++--- ..._random.cpp => psi_init_atomic_random.cpp} | 18 +++---- ...omic_random.h => psi_init_atomic_random.h} | 12 ++--- ...initializer_file.cpp => psi_init_file.cpp} | 24 ++++----- ...psi_initializer_file.h => psi_init_file.h} | 10 ++-- ...i_initializer_nao.cpp => psi_init_nao.cpp} | 30 +++++------ .../{psi_initializer_nao.h => psi_init_nao.h} | 10 ++-- ...nao_random.cpp => psi_init_nao_random.cpp} | 18 +++---- ...zer_nao_random.h => psi_init_nao_random.h} | 14 ++--- source/source_psi/psi_init_random.cpp | 25 +++++++++ ...initializer_random.h => psi_init_random.h} | 12 ++--- source/source_psi/psi_initializer_random.cpp | 39 -------------- .../{psi_init.cpp => psi_prepare.cpp} | 52 +++++++++---------- .../source_psi/{psi_init.h => psi_prepare.h} | 12 ++--- source/source_psi/setup_psi.h | 2 +- source/source_psi/setup_psi_pw.cpp | 2 +- source/source_psi/setup_psi_pw.h | 4 +- 21 files changed, 180 insertions(+), 195 deletions(-) rename source/source_psi/{psi_initializer_atomic.cpp => psi_init_atomic.cpp} (95%) rename source/source_psi/{psi_initializer_atomic.h => psi_init_atomic.h} (81%) rename source/source_psi/{psi_initializer_atomic_random.cpp => psi_init_atomic_random.cpp} (66%) rename source/source_psi/{psi_initializer_atomic_random.h => psi_init_atomic_random.h} (80%) rename source/source_psi/{psi_initializer_file.cpp => psi_init_file.cpp} (65%) rename source/source_psi/{psi_initializer_file.h => psi_init_file.h} (86%) rename source/source_psi/{psi_initializer_nao.cpp => psi_init_nao.cpp} (93%) rename source/source_psi/{psi_initializer_nao.h => psi_init_nao.h} (95%) rename source/source_psi/{psi_initializer_nao_random.cpp => psi_init_nao_random.cpp} (66%) rename source/source_psi/{psi_initializer_nao_random.h => psi_init_nao_random.h} (76%) create mode 100644 source/source_psi/psi_init_random.cpp rename source/source_psi/{psi_initializer_random.h => psi_init_random.h} (80%) delete mode 100644 source/source_psi/psi_initializer_random.cpp rename source/source_psi/{psi_init.cpp => psi_prepare.cpp} (89%) rename source/source_psi/{psi_init.h => psi_prepare.h} (94%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 8f88d002ec..7c1bd574f7 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\ @@ -746,8 +746,9 @@ 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\ sto_dos.o\ diff --git a/source/source_io/to_wannier90_lcao_in_pw.cpp b/source/source_io/to_wannier90_lcao_in_pw.cpp index 0f241a2bac..6225cf0af4 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.cpp +++ b/source/source_io/to_wannier90_lcao_in_pw.cpp @@ -8,7 +8,7 @@ #include "source_base/parallel_reduce.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_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..a61308b768 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 @@ -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..f4a4a91631 100644 --- a/source/source_psi/psi_initializer_file.cpp +++ b/source/source_psi/psi_init_file.cpp @@ -1,4 +1,4 @@ -#include "psi_initializer_file.h" +#include "psi_init_file.h" #include "source_base/timer.h" #include "source_cell/klist.h" @@ -7,21 +7,19 @@ #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; - this->nbands_complem_ = 0; } 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 +54,5 @@ 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 86% rename from source/source_psi/psi_initializer_file.h rename to source/source_psi/psi_init_file.h index 115f0425c3..181b1a1e64 100644 --- a/source/source_psi/psi_initializer_file.h +++ b/source/source_psi/psi_init_file.h @@ -1,5 +1,5 @@ -#ifndef PSI_INITIALIZER_FILE_H -#define PSI_INITIALIZER_FILE_H +#ifndef PSI_INIT_FILE_H +#define PSI_INIT_FILE_H #include "psi_initializer.h" @@ -7,17 +7,17 @@ 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 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 7f74b40c44..27706bb55a 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..038998bb41 --- /dev/null +++ b/source/source_psi/psi_init_random.cpp @@ -0,0 +1,25 @@ +#include "psi_init_random.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); +} + +template +void psi_init_random::init_psig(T* psig, const int& ik) +{ + this->random_t(psig, 0, this->nbands_start_, ik, 0); +} + +template class psi_init_random>; +template class psi_init_random>; +// gamma point calculation +template class psi_init_random; +template class psi_init_random; \ No newline at end of file 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..fc600edb57 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)) @@ -64,7 +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" @@ -82,22 +82,22 @@ 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 +108,11 @@ 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 +125,7 @@ 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 +257,11 @@ 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 +294,10 @@ 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; From 9b0004c89e6ce2e2e888f07034bf69a09567fc64 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:12:37 +0800 Subject: [PATCH 13/53] Move to_wannier90 files to module_wannier directory 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. --- source/Makefile.Objects | 9 +++++---- source/source_esolver/esolver_ks_lcaopw.cpp | 2 +- source/source_io/CMakeLists.txt | 8 ++++---- source/source_io/ctrl_output_pw.cpp | 2 +- source/source_io/ctrl_scf_lcao.cpp | 4 ++-- source/source_io/{ => module_wannier}/to_wannier90.cpp | 0 source/source_io/{ => module_wannier}/to_wannier90.h | 0 .../source_io/{ => module_wannier}/to_wannier90_lcao.cpp | 2 +- .../source_io/{ => module_wannier}/to_wannier90_lcao.h | 4 ++-- .../{ => module_wannier}/to_wannier90_lcao_in_pw.cpp | 2 +- .../{ => module_wannier}/to_wannier90_lcao_in_pw.h | 2 +- .../source_io/{ => module_wannier}/to_wannier90_pw.cpp | 2 +- source/source_io/{ => module_wannier}/to_wannier90_pw.h | 0 13 files changed, 19 insertions(+), 18 deletions(-) rename source/source_io/{ => module_wannier}/to_wannier90.cpp (100%) rename source/source_io/{ => module_wannier}/to_wannier90.h (100%) rename source/source_io/{ => module_wannier}/to_wannier90_lcao.cpp (99%) rename source/source_io/{ => module_wannier}/to_wannier90_lcao.h (98%) rename source/source_io/{ => module_wannier}/to_wannier90_lcao_in_pw.cpp (99%) rename source/source_io/{ => module_wannier}/to_wannier90_lcao_in_pw.h (99%) rename source/source_io/{ => module_wannier}/to_wannier90_pw.cpp (99%) rename source/source_io/{ => module_wannier}/to_wannier90_pw.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 7c1bd574f7..fd2cc15f69 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -537,14 +537,15 @@ OBJS_IO=input_conv.o\ read_wf2rho_pw.o\ restart.o\ binstream.o\ - to_wannier90.o\ + module_wannier/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_pw.o\ + module_wannier/to_wannier90_lcao_in_pw.o\ + module_wannier/to_wannier90_lcao.o\ fR_overlap.o\ + unk_overlap_pw.o\ write_pao.o\ write_wfc_pw.o\ diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 8768d3bce4..8465d44bd4 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -27,7 +27,7 @@ #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/module_wannier/to_wannier90_pw.h" #include "source_io/write_elecstat_pot.h" #include "source_io/module_parameter/parameter.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 540c23df6c..5dc4027269 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -46,10 +46,10 @@ list(APPEND objects 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_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 ) diff --git a/source/source_io/ctrl_output_pw.cpp b/source/source_io/ctrl_output_pw.cpp index decd1f680a..643f2d612b 100644 --- a/source/source_io/ctrl_output_pw.cpp +++ b/source/source_io/ctrl_output_pw.cpp @@ -2,7 +2,7 @@ #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 "source_io/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" diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/ctrl_scf_lcao.cpp index e2e5588289..d96ef38314 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/ctrl_scf_lcao.cpp @@ -11,8 +11,8 @@ #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/module_wannier/to_wannier90_lcao.h" // use toWannier90_LCAO +#include "source_io/module_wannier/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() 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 99% 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 6225cf0af4..e0c9b5242e 100644 --- a/source/source_io/to_wannier90_lcao_in_pw.cpp +++ b/source/source_io/module_wannier/to_wannier90_lcao_in_pw.cpp @@ -6,7 +6,7 @@ #include "source_base/math_sphbes.h" #include "source_base/math_ylmreal.h" #include "source_base/parallel_reduce.h" -#include "binstream.h" +#include "../binstream.h" #include "source_psi/psi_init_nao.h" #ifdef __LCAO 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 From a4dd105e95eabed3649f00dd9c4d57c1905ff614 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:20:27 +0800 Subject: [PATCH 14/53] Move read_input files to module_parameter directory 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. --- source/Makefile.Objects | 28 +++++++++---------- source/source_io/CMakeLists.txt | 28 +++++++++---------- .../{ => module_parameter}/read_input.cpp | 1 + .../{ => module_parameter}/read_input.h | 2 +- .../read_input_item_deepks.cpp | 0 .../read_input_item_elec_stru.cpp | 0 .../read_input_item_exx_dftu.cpp | 0 .../read_input_item_md.cpp | 0 .../read_input_item_model.cpp | 0 .../read_input_item_ofdft.cpp | 0 .../read_input_item_other.cpp | 0 .../read_input_item_output.cpp | 0 .../read_input_item_postprocess.cpp | 0 .../read_input_item_relax.cpp | 0 .../read_input_item_sdft.cpp | 0 .../read_input_item_system.cpp | 0 .../read_input_item_tddft.cpp | 0 .../{ => module_parameter}/read_input_tool.h | 0 source/source_io/parse_args.cpp | 2 +- source/source_io/read_set_globalv.cpp | 4 +-- source/source_main/driver.cpp | 2 +- 21 files changed, 34 insertions(+), 33 deletions(-) rename source/source_io/{ => module_parameter}/read_input.cpp (99%) rename source/source_io/{ => module_parameter}/read_input.h (99%) rename source/source_io/{ => module_parameter}/read_input_item_deepks.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_elec_stru.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_exx_dftu.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_md.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_model.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_ofdft.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_other.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_output.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_postprocess.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_relax.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_sdft.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_system.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_item_tddft.cpp (100%) rename source/source_io/{ => module_parameter}/read_input_tool.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index fd2cc15f69..9d41e59744 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -572,20 +572,20 @@ 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\ + 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\ read_set_globalv.o\ orb_io.o\ cal_pLpR.o\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 5dc4027269..9a41d3d6fb 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -94,20 +94,20 @@ 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 + 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 read_set_globalv.cpp ) 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 a23bcd0da9..2be9d0ca82 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 99% rename from source/source_io/read_input.h rename to source/source_io/module_parameter/read_input.h index f65379e7c3..22b7d2e605 100644 --- a/source/source_io/read_input.h +++ b/source/source_io/module_parameter/read_input.h @@ -1,7 +1,7 @@ #ifndef READ_INPUT_H #define READ_INPUT_H -#include "input_item.h" +#include "../input_item.h" #include "source_io/module_parameter/parameter.h" #include 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/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/read_set_globalv.cpp b/source/source_io/read_set_globalv.cpp index 94c0095c27..81f3fb0028 100644 --- a/source/source_io/read_set_globalv.cpp +++ b/source/source_io/read_set_globalv.cpp @@ -1,5 +1,5 @@ -#include "read_input.h" -#include "read_input_tool.h" +#include "module_parameter/read_input.h" +#include "module_parameter/read_input_tool.h" #include "source_base/global_variable.h" #include "source_base/tool_quit.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp index d28bd5ba4f..91f1696846 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -8,7 +8,7 @@ #include "source_io/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_parameter/read_input.h" #include "source_io/module_parameter/parameter.h" #include "source_main/version.h" #include "source_base/parallel_global.h" From 0170119e5bf58d6effaa00742f74bc4cfdd07511 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:26:12 +0800 Subject: [PATCH 15/53] Move berryphase and unk files to module_unk directory 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. --- source/Makefile.Objects | 6 +++--- source/source_cell/klist.cpp | 2 +- source/source_esolver/esolver_ks_lcaopw.cpp | 2 +- source/source_esolver/lcao_others.cpp | 2 +- source/source_io/CMakeLists.txt | 7 ++++--- source/source_io/ctrl_output_pw.cpp | 2 +- source/source_io/ctrl_scf_lcao.cpp | 2 +- source/source_io/input_conv.cpp | 2 +- source/source_io/{ => module_unk}/berryphase.cpp | 4 ++-- source/source_io/{ => module_unk}/berryphase.h | 0 source/source_io/{ => module_unk}/unk_overlap_lcao.cpp | 0 source/source_io/{ => module_unk}/unk_overlap_lcao.h | 0 source/source_io/{ => module_unk}/unk_overlap_pw.cpp | 0 source/source_io/{ => module_unk}/unk_overlap_pw.h | 0 14 files changed, 15 insertions(+), 14 deletions(-) rename source/source_io/{ => module_unk}/berryphase.cpp (99%) rename source/source_io/{ => module_unk}/berryphase.h (100%) rename source/source_io/{ => module_unk}/unk_overlap_lcao.cpp (100%) rename source/source_io/{ => module_unk}/unk_overlap_lcao.h (100%) rename source/source_io/{ => module_unk}/unk_overlap_pw.cpp (100%) rename source/source_io/{ => module_unk}/unk_overlap_pw.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 9d41e59744..4c96527f74 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -514,7 +514,7 @@ OBJS_XC=xc_functional.o\ exx_info.o\ OBJS_IO=input_conv.o\ - berryphase.o\ + module_unk/berryphase.o\ bessel_basis.o\ cal_test.o\ write_dos_pw.o\ @@ -546,7 +546,7 @@ OBJS_IO=input_conv.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\ @@ -599,7 +599,7 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\ get_pchg_lcao.o\ get_wf_lcao.o\ write_dmk.o\ - unk_overlap_lcao.o\ + module_unk/unk_overlap_lcao.o\ read_wfc_nao.o\ write_wfc_nao.o\ write_HS_sparse.o\ diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp index b9ee8c4eba..b511335c0d 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_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 8465d44bd4..a0db31d06e 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -24,7 +24,7 @@ #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/module_unk/berryphase.h" #include "source_io/numerical_basis.h" #include "source_io/numerical_descriptor.h" #include "source_io/module_wannier/to_wannier90_pw.h" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index df4805d2de..047d7c581f 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -9,7 +9,7 @@ #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/module_unk/berryphase.h" #include "source_io/get_pchg_lcao.h" #include "source_io/get_wf_lcao.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 9a41d3d6fb..b2a16093a0 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -44,8 +44,9 @@ list(APPEND objects ) list(APPEND objects_advanced - unk_overlap_pw.cpp - berryphase.cpp + module_unk/unk_overlap_pw.cpp + module_unk/berryphase.cpp + module_unk/unk_overlap_lcao.cpp module_wannier/to_wannier90.cpp module_wannier/to_wannier90_pw.cpp module_wannier/to_wannier90_lcao_in_pw.cpp @@ -79,7 +80,7 @@ if(ENABLE_LCAO) cal_pLpR.cpp ) list(APPEND objects_advanced - unk_overlap_lcao.cpp + module_unk/unk_overlap_lcao.cpp write_HS_R.cpp write_HS_sparse.cpp single_R_io.cpp diff --git a/source/source_io/ctrl_output_pw.cpp b/source/source_io/ctrl_output_pw.cpp index 643f2d612b..f2d7a2a5cb 100644 --- a/source/source_io/ctrl_output_pw.cpp +++ b/source/source_io/ctrl_output_pw.cpp @@ -7,7 +7,7 @@ #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_unk/berryphase.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/formatter.h" #include "source_io/get_pchg_pw.h" diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/ctrl_scf_lcao.cpp index d96ef38314..f37e2b1cf1 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/ctrl_scf_lcao.cpp @@ -7,7 +7,7 @@ #include // functions -#include "source_io/berryphase.h" // use berryphase +#include "module_unk/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() diff --git a/source/source_io/input_conv.cpp b/source/source_io/input_conv.cpp index 111040d812..098540adfd 100644 --- a/source/source_io/input_conv.cpp +++ b/source/source_io/input_conv.cpp @@ -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" 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 From 2912fb646af12ef517865f897a0b78d3dec88ee3 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:33:42 +0800 Subject: [PATCH 16/53] Move input_conv and input_item files to module_parameter directory 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. --- source/Makefile.Objects | 2 +- source/source_esolver/esolver_ks_lcaopw.cpp | 2 +- source/source_estate/module_pot/H_TDDFT_pw.cpp | 2 +- source/source_estate/module_pot/H_TDDFT_pw.h | 2 +- source/source_io/CMakeLists.txt | 2 +- source/source_io/{ => module_parameter}/input_conv.cpp | 4 ++-- source/source_io/{ => module_parameter}/input_conv.h | 0 source/source_io/{ => module_parameter}/input_item.h | 0 source/source_io/module_parameter/read_input.h | 2 +- source/source_lcao/FORCE_STRESS.h | 2 +- source/source_main/driver.cpp | 2 +- 11 files changed, 10 insertions(+), 10 deletions(-) rename source/source_io/{ => module_parameter}/input_conv.cpp (99%) rename source/source_io/{ => module_parameter}/input_conv.h (100%) rename source/source_io/{ => module_parameter}/input_item.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 4c96527f74..5714a96278 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -513,7 +513,7 @@ OBJS_XC=xc_functional.o\ xc_funct_hcth.o\ exx_info.o\ -OBJS_IO=input_conv.o\ +OBJS_IO=module_parameter/input_conv.o\ module_unk/berryphase.o\ bessel_basis.o\ cal_test.o\ diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index a0db31d06e..f1edb5f54f 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -1,7 +1,7 @@ #include "esolver_ks_lcaopw.h" #include "source_pw/module_pwdft/elecond.h" -#include "source_io/input_conv.h" +#include "source_io/module_parameter/input_conv.h" #include "source_io/output_log.h" #include 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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index b2a16093a0..6fbbbdd048 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -1,5 +1,5 @@ list(APPEND objects - input_conv.cpp + module_parameter/input_conv.cpp ctrl_output_fp.cpp ctrl_output_pw.cpp ctrl_output_td.cpp 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 098540adfd..249f2f5437 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 "module_unk/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" 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/module_parameter/read_input.h b/source/source_io/module_parameter/read_input.h index 22b7d2e605..f65379e7c3 100644 --- a/source/source_io/module_parameter/read_input.h +++ b/source/source_io/module_parameter/read_input.h @@ -1,7 +1,7 @@ #ifndef READ_INPUT_H #define READ_INPUT_H -#include "../input_item.h" +#include "input_item.h" #include "source_io/module_parameter/parameter.h" #include 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_main/driver.cpp b/source/source_main/driver.cpp index 91f1696846..7dbff86ab3 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -5,7 +5,7 @@ #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/module_parameter/read_input.h" From 937f131ea15c97e8c9491528ca756b0927049395 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:42:41 +0800 Subject: [PATCH 17/53] Move DOS-related files to module_dos directory 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. --- source/Makefile.Objects | 11 ++++++----- source/source_io/CMakeLists.txt | 12 ++++++------ source/source_io/ctrl_output_pw.cpp | 4 ++-- source/source_io/ctrl_runner_lcao.cpp | 2 +- source/source_io/ctrl_scf_lcao.cpp | 2 +- source/source_io/{ => module_dos}/cal_dos.cpp | 0 source/source_io/{ => module_dos}/cal_dos.h | 0 source/source_io/{ => module_dos}/cal_ldos.cpp | 2 +- source/source_io/{ => module_dos}/cal_ldos.h | 0 source/source_io/{ => module_dos}/cal_pdos_gamma.cpp | 2 +- source/source_io/{ => module_dos}/cal_pdos_gamma.h | 0 .../source_io/{ => module_dos}/cal_pdos_multik.cpp | 2 +- source/source_io/{ => module_dos}/cal_pdos_multik.h | 0 source/source_io/{ => module_dos}/write_dos_lcao.cpp | 2 +- source/source_io/{ => module_dos}/write_dos_lcao.h | 0 source/source_io/{ => module_dos}/write_dos_pw.cpp | 2 +- source/source_io/{ => module_dos}/write_dos_pw.h | 0 17 files changed, 21 insertions(+), 20 deletions(-) rename source/source_io/{ => module_dos}/cal_dos.cpp (100%) rename source/source_io/{ => module_dos}/cal_dos.h (100%) rename source/source_io/{ => module_dos}/cal_ldos.cpp (99%) rename source/source_io/{ => module_dos}/cal_ldos.h (100%) rename source/source_io/{ => module_dos}/cal_pdos_gamma.cpp (99%) rename source/source_io/{ => module_dos}/cal_pdos_gamma.h (100%) rename source/source_io/{ => module_dos}/cal_pdos_multik.cpp (99%) rename source/source_io/{ => module_dos}/cal_pdos_multik.h (100%) rename source/source_io/{ => module_dos}/write_dos_lcao.cpp (98%) rename source/source_io/{ => module_dos}/write_dos_lcao.h (100%) rename source/source_io/{ => module_dos}/write_dos_pw.cpp (98%) rename source/source_io/{ => module_dos}/write_dos_pw.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 5714a96278..aeb5071fd6 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -517,13 +517,14 @@ OBJS_IO=module_parameter/input_conv.o\ module_unk/berryphase.o\ 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/write_dos_lcao.o\ + module_dos/cal_ldos.o\ cif_io.o\ numerical_descriptor.o\ numerical_basis.o\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 6fbbbdd048..5fa859d9f0 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -5,11 +5,11 @@ list(APPEND objects ctrl_output_td.cpp bessel_basis.cpp cal_test.cpp - cal_dos.cpp - cal_ldos.cpp + module_dos/cal_dos.cpp + module_dos/cal_ldos.cpp 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 @@ -56,9 +56,9 @@ list(APPEND objects_advanced 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 diff --git a/source/source_io/ctrl_output_pw.cpp b/source/source_io/ctrl_output_pw.cpp index f2d7a2a5cb..ff5b6e7d1b 100644 --- a/source/source_io/ctrl_output_pw.cpp +++ b/source/source_io/ctrl_output_pw.cpp @@ -1,12 +1,12 @@ #include "source_io/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 "module_dos/write_dos_pw.h" // use write_dos_pw #include "source_io/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 "module_dos/cal_ldos.h" #include "module_unk/berryphase.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/formatter.h" diff --git a/source/source_io/ctrl_runner_lcao.cpp b/source/source_io/ctrl_runner_lcao.cpp index dc12ac7d2e..ad6d4bd873 100644 --- a/source/source_io/ctrl_runner_lcao.cpp +++ b/source/source_io/ctrl_runner_lcao.cpp @@ -4,7 +4,7 @@ #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 "module_dos/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" diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/ctrl_scf_lcao.cpp index f37e2b1cf1..6d7ae2798b 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/ctrl_scf_lcao.cpp @@ -16,7 +16,7 @@ #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 "module_dos/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() #include "source_io/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_new.h" // use hamilt::EkineticNew 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..e668102f82 100644 --- a/source/source_io/cal_pdos_gamma.cpp +++ b/source/source_io/module_dos/cal_pdos_gamma.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_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 From 4631ef7b4cb933dcb4241d12a21c639eac8e00e9 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:47:46 +0800 Subject: [PATCH 18/53] Move to_qo files to module_qo directory 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. --- source/Makefile.Objects | 6 +++--- source/source_io/CMakeLists.txt | 6 +++--- source/source_io/ctrl_scf_lcao.cpp | 2 +- source/source_io/{ => module_qo}/to_qo.h | 0 source/source_io/{ => module_qo}/to_qo_kernel.cpp | 2 +- source/source_io/{ => module_qo}/to_qo_mpi.cpp | 4 ++-- source/source_io/{ => module_qo}/to_qo_structures.cpp | 4 ++-- source/source_io/test/to_qo_test.cpp | 2 +- 8 files changed, 13 insertions(+), 13 deletions(-) rename source/source_io/{ => module_qo}/to_qo.h (100%) rename source/source_io/{ => module_qo}/to_qo_kernel.cpp (99%) rename source/source_io/{ => module_qo}/to_qo_mpi.cpp (95%) rename source/source_io/{ => module_qo}/to_qo_structures.cpp (99%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index aeb5071fd6..a8ec1e8c5d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -539,9 +539,9 @@ OBJS_IO=module_parameter/input_conv.o\ restart.o\ binstream.o\ module_wannier/to_wannier90.o\ - to_qo_kernel.o\ - to_qo_mpi.o\ - to_qo_structures.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\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 5fa859d9f0..fdbe17259e 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -70,9 +70,9 @@ if(ENABLE_LCAO) sparse_matrix.cpp file_reader.cpp csr_reader.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 output_sk.cpp output_dmk.cpp output_mulliken.cpp diff --git a/source/source_io/ctrl_scf_lcao.cpp b/source/source_io/ctrl_scf_lcao.cpp index 6d7ae2798b..16a751290e 100644 --- a/source/source_io/ctrl_scf_lcao.cpp +++ b/source/source_io/ctrl_scf_lcao.cpp @@ -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 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 b16917259a..cbd62283cb 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 e8823a3ee5..14e0d113c8 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 28679baf58..94ba50baad 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/test/to_qo_test.cpp b/source/source_io/test/to_qo_test.cpp index 6ba673c643..acf1855706 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 "module_qo/to_qo.h" #define private public #include "source_io/module_parameter/parameter.h" #undef private From 68fc869fbd6cf4feb04ab7634f2dbaa750581026 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 15:54:40 +0800 Subject: [PATCH 19/53] Move mlkedf and npz files to module_ml directory 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. --- source/Makefile.Objects | 2 +- source/source_esolver/esolver_dm2rho.cpp | 2 +- source/source_estate/module_pot/pot_ml_exx.h | 2 +- source/source_io/CMakeLists.txt | 6 +++--- source/source_io/ctrl_output_pw.cpp | 2 +- source/source_io/{ => module_ml}/cal_mlkedf_descriptors.cpp | 0 source/source_io/{ => module_ml}/cal_mlkedf_descriptors.h | 0 source/source_io/{ => module_ml}/io_npz.cpp | 0 source/source_io/{ => module_ml}/io_npz.h | 0 .../source_io/{ => module_ml}/write_mlkedf_descriptors.cpp | 0 source/source_io/{ => module_ml}/write_mlkedf_descriptors.h | 2 +- source/source_pw/module_ofdft/ml_base.h | 2 +- 12 files changed, 9 insertions(+), 9 deletions(-) rename source/source_io/{ => module_ml}/cal_mlkedf_descriptors.cpp (100%) rename source/source_io/{ => module_ml}/cal_mlkedf_descriptors.h (100%) rename source/source_io/{ => module_ml}/io_npz.cpp (100%) rename source/source_io/{ => module_ml}/io_npz.h (100%) rename source/source_io/{ => module_ml}/write_mlkedf_descriptors.cpp (100%) rename source/source_io/{ => module_ml}/write_mlkedf_descriptors.h (97%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index a8ec1e8c5d..90b87f09b9 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -611,7 +611,7 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\ output_mulliken.o\ output_sk.o\ output_dmk.o\ - io_npz.o\ + module_ml/io_npz.o\ OBJS_LCAO=evolve_elec.o\ evolve_psi.o\ diff --git a/source/source_esolver/esolver_dm2rho.cpp b/source/source_esolver/esolver_dm2rho.cpp index 84e6da5141..9caad643a6 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -8,7 +8,7 @@ #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/module_ml/io_npz.h" #include "source_io/print_info.h" #include "source_lcao/rho_tau_lcao.h" // mohan add 2025-10-24 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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index fdbe17259e..54ebcb1692 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -7,7 +7,7 @@ list(APPEND objects cal_test.cpp module_dos/cal_dos.cpp module_dos/cal_ldos.cpp - cal_mlkedf_descriptors.cpp + module_ml/cal_mlkedf_descriptors.cpp cif_io.cpp module_dos/write_dos_pw.cpp write_bands.cpp @@ -32,7 +32,7 @@ list(APPEND objects write_elf.cpp write_dipole.cpp write_init.cpp - write_mlkedf_descriptors.cpp + module_ml/write_mlkedf_descriptors.cpp td_current_io.cpp td_current_io_comm.cpp write_libxc_r.cpp @@ -76,7 +76,7 @@ if(ENABLE_LCAO) output_sk.cpp output_dmk.cpp output_mulliken.cpp - io_npz.cpp + module_ml/io_npz.cpp cal_pLpR.cpp ) list(APPEND objects_advanced diff --git a/source/source_io/ctrl_output_pw.cpp b/source/source_io/ctrl_output_pw.cpp index ff5b6e7d1b..07f12ee9af 100644 --- a/source/source_io/ctrl_output_pw.cpp +++ b/source/source_io/ctrl_output_pw.cpp @@ -15,7 +15,7 @@ #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/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_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. From 40866a2abbdfebc00c8b896532984f9b80fa9f12 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:04:17 +0800 Subject: [PATCH 20/53] Move ctrl files to module_ctrl directory 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. --- source/Makefile.Objects | 12 ++++----- source/source_esolver/esolver_fp.cpp | 2 +- source/source_esolver/esolver_ks_lcao.cpp | 6 ++--- .../source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/esolver_ks_pw.cpp | 2 +- source/source_io/CMakeLists.txt | 19 ++++++++------ .../{ => module_ctrl}/ctrl_iter_lcao.cpp | 2 +- .../{ => module_ctrl}/ctrl_iter_lcao.h | 0 .../{ => module_ctrl}/ctrl_output_fp.cpp | 4 +-- .../{ => module_ctrl}/ctrl_output_fp.h | 0 .../{ => module_ctrl}/ctrl_output_pw.cpp | 22 ++++++++-------- .../{ => module_ctrl}/ctrl_output_pw.h | 0 .../{ => module_ctrl}/ctrl_output_td.cpp | 0 .../{ => module_ctrl}/ctrl_output_td.h | 0 .../{ => module_ctrl}/ctrl_runner_lcao.cpp | 12 ++++----- .../{ => module_ctrl}/ctrl_runner_lcao.h | 0 .../{ => module_ctrl}/ctrl_scf_lcao.cpp | 26 +++++++++---------- .../{ => module_ctrl}/ctrl_scf_lcao.h | 0 18 files changed, 56 insertions(+), 53 deletions(-) rename source/source_io/{ => module_ctrl}/ctrl_iter_lcao.cpp (98%) rename source/source_io/{ => module_ctrl}/ctrl_iter_lcao.h (100%) rename source/source_io/{ => module_ctrl}/ctrl_output_fp.cpp (97%) rename source/source_io/{ => module_ctrl}/ctrl_output_fp.h (100%) rename source/source_io/{ => module_ctrl}/ctrl_output_pw.cpp (97%) rename source/source_io/{ => module_ctrl}/ctrl_output_pw.h (100%) rename source/source_io/{ => module_ctrl}/ctrl_output_td.cpp (100%) rename source/source_io/{ => module_ctrl}/ctrl_output_td.h (100%) rename source/source_io/{ => module_ctrl}/ctrl_runner_lcao.cpp (96%) rename source/source_io/{ => module_ctrl}/ctrl_runner_lcao.h (100%) rename source/source_io/{ => module_ctrl}/ctrl_scf_lcao.cpp (95%) rename source/source_io/{ => module_ctrl}/ctrl_scf_lcao.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 90b87f09b9..eed28b5613 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -560,12 +560,12 @@ OBJS_IO=module_parameter/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\ diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 44596c99e5..13d74356e1 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -16,7 +16,7 @@ #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/module_ctrl/ctrl_output_fp.h" #include "source_io/write_init.h" // write_chg_init, write_pot_init namespace ModuleESolver diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp index 47b6648954..927582fb6f 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -14,9 +14,9 @@ #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/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/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..1896408210 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -1,7 +1,7 @@ #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" diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp index 511ccf3b5f..4a8ff93401 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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 54ebcb1692..ecd90d4dd1 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -1,12 +1,10 @@ list(APPEND objects module_parameter/input_conv.cpp - ctrl_output_fp.cpp - ctrl_output_pw.cpp - ctrl_output_td.cpp + module_ctrl/ctrl_output_fp.cpp + module_ctrl/ctrl_output_pw.cpp + module_ctrl/ctrl_output_td.cpp bessel_basis.cpp cal_test.cpp - module_dos/cal_dos.cpp - module_dos/cal_ldos.cpp module_ml/cal_mlkedf_descriptors.cpp cif_io.cpp module_dos/write_dos_pw.cpp @@ -41,6 +39,11 @@ list(APPEND objects parse_args.cpp orb_io.cpp filename.cpp + 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 ) list(APPEND objects_advanced @@ -86,9 +89,9 @@ if(ENABLE_LCAO) 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() 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 100% rename from source/source_io/ctrl_iter_lcao.h rename to source/source_io/module_ctrl/ctrl_iter_lcao.h diff --git a/source/source_io/ctrl_output_fp.cpp b/source/source_io/module_ctrl/ctrl_output_fp.cpp similarity index 97% rename from source/source_io/ctrl_output_fp.cpp rename to source/source_io/module_ctrl/ctrl_output_fp.cpp index e385ddefc9..9e2fc3c4c3 100644 --- a/source/source_io/ctrl_output_fp.cpp +++ b/source/source_io/module_ctrl/ctrl_output_fp.cpp @@ -1,6 +1,6 @@ -#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 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 07f12ee9af..28ff2d6ce1 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 "module_dos/write_dos_pw.h" // use write_dos_pw -#include "source_io/module_wannier/to_wannier90_pw.h" // wannier90 interface +#include "../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 "module_dos/cal_ldos.h" -#include "module_unk/berryphase.h" +#include "../numerical_basis.h" +#include "../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 "../get_pchg_pw.h" +#include "../get_wf_pw.h" #include "source_pw/module_pwdft/elecond.h" #ifdef __MLALGO -#include "module_ml/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 100% rename from source/source_io/ctrl_output_td.cpp rename to source/source_io/module_ctrl/ctrl_output_td.cpp 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 ad6d4bd873..9608cfa371 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 "module_dos/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 "../write_vxc.hpp" +#include "../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 16a751290e..5a630e220a 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 "module_unk/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/module_wannier/to_wannier90_lcao.h" // use toWannier90_LCAO -#include "source_io/module_wannier/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 "module_dos/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 "../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 "../write_HS.h" // use ModuleIO::write_hsk() +#include "../write_dmk.h" // use ModuleIO::write_dmk() +#include "../write_dmr.h" // use ModuleIO::write_dmr() +#include "../module_dos/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() +#include "../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_new.h" // use hamilt::EkineticNew #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 "module_qo/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 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 From 153a4e7bf7c19453e85ea056012069c0532cc271 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:13:41 +0800 Subject: [PATCH 21/53] Move bessel and numerical_ files to module_bessel directory 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. --- source/Makefile.Objects | 9 ++++---- source/source_esolver/esolver_ks_lcaopw.cpp | 4 ++-- source/source_esolver/pw_others.cpp | 4 ++-- source/source_io/CMakeLists.txt | 8 +++---- .../{ => module_bessel}/bessel_basis.cpp | 0 .../{ => module_bessel}/bessel_basis.h | 8 +++---- .../{ => module_bessel}/numerical_basis.cpp | 2 +- .../{ => module_bessel}/numerical_basis.h | 22 +++++++++---------- .../numerical_basis_jyjy.cpp | 2 +- .../numerical_basis_jyjy.h | 6 ++--- .../numerical_descriptor.cpp | 0 .../numerical_descriptor.h | 10 ++++----- .../source_io/module_ctrl/ctrl_output_pw.cpp | 4 ++-- source/source_io/test/bessel_basis_test.cpp | 2 +- .../source_io/test/numerical_basis_test.cpp | 2 +- 15 files changed, 41 insertions(+), 42 deletions(-) rename source/source_io/{ => module_bessel}/bessel_basis.cpp (100%) rename source/source_io/{ => module_bessel}/bessel_basis.h (97%) rename source/source_io/{ => module_bessel}/numerical_basis.cpp (99%) rename source/source_io/{ => module_bessel}/numerical_basis.h (90%) rename source/source_io/{ => module_bessel}/numerical_basis_jyjy.cpp (99%) rename source/source_io/{ => module_bessel}/numerical_basis_jyjy.h (93%) rename source/source_io/{ => module_bessel}/numerical_descriptor.cpp (100%) rename source/source_io/{ => module_bessel}/numerical_descriptor.h (86%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index eed28b5613..19838b4992 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -515,7 +515,7 @@ OBJS_XC=xc_functional.o\ OBJS_IO=module_parameter/input_conv.o\ module_unk/berryphase.o\ - bessel_basis.o\ + module_bessel/bessel_basis.o\ cal_test.o\ module_dos/write_dos_pw.o\ nscf_fermi_surf.o\ @@ -526,9 +526,9 @@ OBJS_IO=module_parameter/input_conv.o\ module_dos/write_dos_lcao.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\ @@ -546,7 +546,6 @@ OBJS_IO=module_parameter/input_conv.o\ module_wannier/to_wannier90_lcao_in_pw.o\ module_wannier/to_wannier90_lcao.o\ fR_overlap.o\ - module_unk/unk_overlap_pw.o\ write_pao.o\ write_wfc_pw.o\ diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index f1edb5f54f..2196a04610 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -25,8 +25,8 @@ #include "source_hsolver/kernels/hegvd_op.h" #include "source_base/kernels/math_kernel_op.h" #include "source_io/module_unk/berryphase.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_io/module_wannier/to_wannier90_pw.h" #include "source_io/write_elecstat_pot.h" #include "source_io/module_parameter/parameter.h" 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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index ecd90d4dd1..fdb60ab4a0 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -3,7 +3,7 @@ list(APPEND objects module_ctrl/ctrl_output_fp.cpp module_ctrl/ctrl_output_pw.cpp module_ctrl/ctrl_output_td.cpp - bessel_basis.cpp + module_bessel/bessel_basis.cpp cal_test.cpp module_ml/cal_mlkedf_descriptors.cpp cif_io.cpp @@ -11,9 +11,9 @@ list(APPEND objects write_bands.cpp nscf_fermi_surf.cpp write_eig_occ.cpp - numerical_basis.cpp - numerical_basis_jyjy.cpp - numerical_descriptor.cpp + module_bessel/numerical_basis.cpp + module_bessel/numerical_basis_jyjy.cpp + module_bessel/numerical_descriptor.cpp output.cpp print_info.cpp read_cube.cpp 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/module_ctrl/ctrl_output_pw.cpp b/source/source_io/module_ctrl/ctrl_output_pw.cpp index 28ff2d6ce1..505ef326f6 100644 --- a/source/source_io/module_ctrl/ctrl_output_pw.cpp +++ b/source/source_io/module_ctrl/ctrl_output_pw.cpp @@ -4,8 +4,8 @@ #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 "../numerical_basis.h" -#include "../numerical_descriptor.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" 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/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" From 6db38c789f9f78737f3c357fd0954cbd403e5bc0 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:23:52 +0800 Subject: [PATCH 22/53] Organize HS and SK files into module_hs directory --- source/Makefile.Objects | 6 +++--- source/source_esolver/esolver_double_xc.cpp | 2 +- source/source_esolver/esolver_gets.cpp | 2 +- source/source_esolver/lcao_others.cpp | 2 +- source/source_io/CMakeLists.txt | 6 +++--- source/source_io/module_ctrl/ctrl_scf_lcao.cpp | 2 +- source/source_io/{ => module_hs}/output_sk.cpp | 0 source/source_io/{ => module_hs}/output_sk.h | 0 source/source_io/{ => module_hs}/write_HS.h | 0 source/source_io/{ => module_hs}/write_HS.hpp | 0 source/source_io/{ => module_hs}/write_HS_R.cpp | 0 source/source_io/{ => module_hs}/write_HS_R.h | 0 source/source_io/{ => module_hs}/write_HS_sparse.cpp | 2 +- source/source_io/{ => module_hs}/write_HS_sparse.h | 0 source/source_io/output_mat_sparse.cpp | 2 +- source/source_io/output_mulliken.h | 2 +- source/source_io/write_vxc.hpp | 2 +- source/source_io/write_vxc_lip.hpp | 2 +- source/source_io/write_vxc_r.hpp | 2 +- source/source_lcao/FORCE_gamma.cpp | 2 +- source/source_lcao/FORCE_k.cpp | 2 +- 21 files changed, 18 insertions(+), 18 deletions(-) rename source/source_io/{ => module_hs}/output_sk.cpp (100%) rename source/source_io/{ => module_hs}/output_sk.h (100%) rename source/source_io/{ => module_hs}/write_HS.h (100%) rename source/source_io/{ => module_hs}/write_HS.hpp (100%) rename source/source_io/{ => module_hs}/write_HS_R.cpp (100%) rename source/source_io/{ => module_hs}/write_HS_R.h (100%) rename source/source_io/{ => module_hs}/write_HS_sparse.cpp (99%) rename source/source_io/{ => module_hs}/write_HS_sparse.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 19838b4992..6b2f33b25c 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -602,13 +602,13 @@ OBJS_IO_LCAO=cal_r_overlap_R.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\ + module_hs/write_HS_R.o\ write_dmr.o\ sparse_matrix.o\ output_mulliken.o\ - output_sk.o\ + module_hs/output_sk.o\ output_dmk.o\ module_ml/io_npz.o\ 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_gets.cpp b/source/source_esolver/esolver_gets.cpp index 108b148f7e..4ebca8921a 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -9,7 +9,7 @@ #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_hs/write_HS_R.h" namespace ModuleESolver { diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 047d7c581f..ef03e6b88d 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -14,7 +14,7 @@ #include "source_io/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/module_hs/write_HS_R.h" #include "source_io/write_elecstat_pot.h" #include "source_lcao/LCAO_domain.h" #include "source_lcao/module_deltaspin/spin_constrain.h" diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index fdb60ab4a0..355e0293e2 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -76,7 +76,7 @@ if(ENABLE_LCAO) module_qo/to_qo_kernel.cpp module_qo/to_qo_mpi.cpp module_qo/to_qo_structures.cpp - output_sk.cpp + module_hs/output_sk.cpp output_dmk.cpp output_mulliken.cpp module_ml/io_npz.cpp @@ -84,8 +84,8 @@ if(ENABLE_LCAO) ) list(APPEND objects_advanced module_unk/unk_overlap_lcao.cpp - write_HS_R.cpp - write_HS_sparse.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 diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index 5a630e220a..2f7a1eead8 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -13,7 +13,7 @@ #include "../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 "../write_HS.h" // use ModuleIO::write_hsk() +#include "../module_hs/write_HS.h" // use ModuleIO::write_hsk() #include "../write_dmk.h" // use ModuleIO::write_dmk() #include "../write_dmr.h" // use ModuleIO::write_dmr() #include "../module_dos/write_dos_lcao.h" // use ModuleIO::write_dos_lcao() diff --git a/source/source_io/output_sk.cpp b/source/source_io/module_hs/output_sk.cpp similarity index 100% rename from source/source_io/output_sk.cpp rename to source/source_io/module_hs/output_sk.cpp diff --git a/source/source_io/output_sk.h b/source/source_io/module_hs/output_sk.h similarity index 100% rename from source/source_io/output_sk.h rename to source/source_io/module_hs/output_sk.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 100% rename from source/source_io/write_HS.hpp rename to source/source_io/module_hs/write_HS.hpp 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/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/output_mulliken.h b/source/source_io/output_mulliken.h index 42c3cdc550..eac164db7e 100644 --- a/source/source_io/output_mulliken.h +++ b/source/source_io/output_mulliken.h @@ -6,7 +6,7 @@ #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_hs/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/write_vxc.hpp b/source/source_io/write_vxc.hpp index f579fc8b60..9ef521ba2e 100644 --- a/source/source_io/write_vxc.hpp +++ b/source/source_io/write_vxc.hpp @@ -7,7 +7,7 @@ #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/module_hs/write_HS.h" #include "source_io/filename.h" // use filename_output function namespace ModuleIO diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/write_vxc_lip.hpp index 84a2aeefbf..9443a7d9a9 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -8,7 +8,7 @@ #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/module_hs/write_HS.h" #include "source_io/filename.h" // use filename_output function #include diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/write_vxc_r.hpp index 127f17fde8..04c01d80ca 100644 --- a/source/source_io/write_vxc_r.hpp +++ b/source/source_io/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_lcao/FORCE_gamma.cpp b/source/source_lcao/FORCE_gamma.cpp index eabfde1436..1773d2c1ad 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 78d8ffc6ac..368a4c3e17 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 From ddb8721cd10e2755ec3d9fd980259774b8aaac37 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:27:18 +0800 Subject: [PATCH 23/53] Organize DM files into module_dm directory This commit moves all density matrix (DM) related files to the dedicated module_dm directory for better code organization: Moved files: - source/source_io/output_dmk.cpp -> source/source_io/module_dm/output_dmk.cpp - source/source_io/write_dmk.cpp -> source/source_io/module_dm/write_dmk.cpp - source/source_io/write_dmk.h -> source/source_io/module_dm/write_dmk.h - source/source_io/write_dmr.cpp -> source/source_io/module_dm/write_dmr.cpp - source/source_io/write_dmr.h -> source/source_io/module_dm/write_dmr.h - source/source_io/test/write_dmk_test.cpp -> source/source_io/module_dm/test/write_dmk_test.cpp Updated build system files: - source/source_io/CMakeLists.txt: Updated paths for output_dmk.cpp, write_dmk.cpp, write_dmr.cpp - source/Makefile.Objects: Updated paths for output_dmk.o, write_dmk.o, write_dmr.o - source/source_io/test/CMakeLists.txt: Updated path for write_dmk_test.cpp Updated include paths in: - source/source_io/module_ctrl/ctrl_scf_lcao.cpp - source/source_io/module_dm/write_dmk.cpp The changes ensure all DM related functionality is consolidated in one directory, improving code maintainability and organization. --- source/Makefile.Objects | 6 +++--- source/source_io/CMakeLists.txt | 6 +++--- source/source_io/module_ctrl/ctrl_scf_lcao.cpp | 4 ++-- source/source_io/{ => module_dm}/output_dmk.cpp | 0 source/source_io/{ => module_dm}/test/write_dmk_test.cpp | 0 source/source_io/{ => module_dm}/write_dmk.cpp | 2 +- source/source_io/{ => module_dm}/write_dmk.h | 0 source/source_io/{ => module_dm}/write_dmr.cpp | 0 source/source_io/{ => module_dm}/write_dmr.h | 0 source/source_io/test/CMakeLists.txt | 2 +- 10 files changed, 10 insertions(+), 10 deletions(-) rename source/source_io/{ => module_dm}/output_dmk.cpp (100%) rename source/source_io/{ => module_dm}/test/write_dmk_test.cpp (100%) rename source/source_io/{ => module_dm}/write_dmk.cpp (99%) rename source/source_io/{ => module_dm}/write_dmk.h (100%) rename source/source_io/{ => module_dm}/write_dmr.cpp (100%) rename source/source_io/{ => module_dm}/write_dmr.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 6b2f33b25c..c6fc6bdd9d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -598,18 +598,18 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\ write_eig_occ.o\ get_pchg_lcao.o\ get_wf_lcao.o\ - write_dmk.o\ + module_dm/write_dmk.o\ module_unk/unk_overlap_lcao.o\ read_wfc_nao.o\ write_wfc_nao.o\ module_hs/write_HS_sparse.o\ single_R_io.o\ module_hs/write_HS_R.o\ - write_dmr.o\ + module_dm/write_dmr.o\ sparse_matrix.o\ output_mulliken.o\ module_hs/output_sk.o\ - output_dmk.o\ + module_dm/output_dmk.o\ module_ml/io_npz.o\ OBJS_LCAO=evolve_elec.o\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 355e0293e2..4653b476f8 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -68,8 +68,8 @@ if(ENABLE_LCAO) get_wf_lcao.cpp read_wfc_nao.cpp write_wfc_nao.cpp - write_dmk.cpp - write_dmr.cpp + module_dm/write_dmk.cpp + module_dm/write_dmr.cpp sparse_matrix.cpp file_reader.cpp csr_reader.cpp @@ -77,7 +77,7 @@ if(ENABLE_LCAO) module_qo/to_qo_mpi.cpp module_qo/to_qo_structures.cpp module_hs/output_sk.cpp - output_dmk.cpp + module_dm/output_dmk.cpp output_mulliken.cpp module_ml/io_npz.cpp cal_pLpR.cpp diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index 2f7a1eead8..b412dcc621 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -14,8 +14,8 @@ #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 "../write_dmk.h" // use ModuleIO::write_dmk() -#include "../write_dmr.h" // use ModuleIO::write_dmr() +#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 "../write_wfc_nao.h" // use ModuleIO::write_wfc_nao() #include "source_lcao/module_deltaspin/spin_constrain.h" // use spinconstrain::SpinConstrain diff --git a/source/source_io/output_dmk.cpp b/source/source_io/module_dm/output_dmk.cpp similarity index 100% rename from source/source_io/output_dmk.cpp rename to source/source_io/module_dm/output_dmk.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 100% rename from source/source_io/test/write_dmk_test.cpp rename to source/source_io/module_dm/test/write_dmk_test.cpp 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/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index c4e01f0a0e..eafb11b693 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -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 write_dmk_test.cpp ../module_dm/write_dmk.cpp ../output.cpp ) add_test( From 89406f7198569e9198984e23385b18abf12e8ce8 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:29:36 +0800 Subject: [PATCH 24/53] Move output_dmk.h to module_dm directory This commit moves output_dmk.h to the module_dm directory for better code organization: Moved file: - source/source_io/output_dmk.h -> source/source_io/module_dm/output_dmk.h Updated include paths in: - source/source_io/module_dm/output_dmk.cpp - source/source_io/output_mulliken.h The changes ensure all DM related files are consolidated in the module_dm directory. --- source/source_io/module_dm/output_dmk.cpp | 2 +- source/source_io/{ => module_dm}/output_dmk.h | 0 source/source_io/output_mulliken.h | 2 +- 3 files changed, 2 insertions(+), 2 deletions(-) rename source/source_io/{ => module_dm}/output_dmk.h (100%) diff --git a/source/source_io/module_dm/output_dmk.cpp b/source/source_io/module_dm/output_dmk.cpp index e4b78d3098..f48e4d63a1 100644 --- a/source/source_io/module_dm/output_dmk.cpp +++ b/source/source_io/module_dm/output_dmk.cpp @@ -1,4 +1,4 @@ -#include "source_io/output_dmk.h" +#include "source_io/module_dm/output_dmk.h" namespace ModuleIO { diff --git a/source/source_io/output_dmk.h b/source/source_io/module_dm/output_dmk.h similarity index 100% rename from source/source_io/output_dmk.h rename to source/source_io/module_dm/output_dmk.h diff --git a/source/source_io/output_mulliken.h b/source/source_io/output_mulliken.h index eac164db7e..6dfb07d617 100644 --- a/source/source_io/output_mulliken.h +++ b/source/source_io/output_mulliken.h @@ -5,7 +5,7 @@ #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/module_dm/output_dmk.h" #include "source_io/module_hs/output_sk.h" #include "source_base/formatter.h" #include "source_lcao/module_operator_lcao/dspin_lcao.h" From 7a882ad3ffe34aa6595b14bb8c26fef12d91d816 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:34:44 +0800 Subject: [PATCH 25/53] Consolidate Mulliken-related files into module_mulliken directory This commit moves all Mulliken population analysis related files to the dedicated module_mulliken directory for better code organization: Moved files: - source/source_io/output_mulliken.cpp -> source/source_io/module_mulliken/output_mulliken.cpp - source/source_io/output_mulliken.h -> source/source_io/module_mulliken/output_mulliken.h - source/source_io/module_hs/output_sk.cpp -> source/source_io/module_mulliken/output_sk.cpp - source/source_io/module_hs/output_sk.h -> source/source_io/module_mulliken/output_sk.h - source/source_io/module_dm/output_dmk.cpp -> source/source_io/module_mulliken/output_dmk.cpp - source/source_io/module_dm/output_dmk.h -> source/source_io/module_mulliken/output_dmk.h Updated build system files: - source/source_io/CMakeLists.txt: Updated paths for output_mulliken.cpp, output_sk.cpp, output_dmk.cpp - source/Makefile.Objects: Updated paths for output_mulliken.o, output_sk.o, output_dmk.o Updated include paths in: - source/source_io/module_ctrl/ctrl_scf_lcao.cpp - source/source_io/module_mulliken/output_dmk.cpp - source/source_io/module_mulliken/output_mulliken.cpp - source/source_io/module_mulliken/output_mulliken.h The changes ensure all Mulliken population analysis related functionality is consolidated in one directory, improving code maintainability and organization. --- source/Makefile.Objects | 6 +++--- source/source_io/CMakeLists.txt | 6 +++--- source/source_io/module_ctrl/ctrl_scf_lcao.cpp | 2 +- .../source_io/{module_dm => module_mulliken}/output_dmk.cpp | 2 +- .../source_io/{module_dm => module_mulliken}/output_dmk.h | 0 source/source_io/{ => module_mulliken}/output_mulliken.cpp | 2 +- source/source_io/{ => module_mulliken}/output_mulliken.h | 4 ++-- .../source_io/{module_hs => module_mulliken}/output_sk.cpp | 0 source/source_io/{module_hs => module_mulliken}/output_sk.h | 0 9 files changed, 11 insertions(+), 11 deletions(-) rename source/source_io/{module_dm => module_mulliken}/output_dmk.cpp (89%) rename source/source_io/{module_dm => module_mulliken}/output_dmk.h (100%) rename source/source_io/{ => module_mulliken}/output_mulliken.cpp (99%) rename source/source_io/{ => module_mulliken}/output_mulliken.h (98%) rename source/source_io/{module_hs => module_mulliken}/output_sk.cpp (100%) rename source/source_io/{module_hs => module_mulliken}/output_sk.h (100%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index c6fc6bdd9d..274a3a0d88 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -607,9 +607,9 @@ OBJS_IO_LCAO=cal_r_overlap_R.o\ module_hs/write_HS_R.o\ module_dm/write_dmr.o\ sparse_matrix.o\ - output_mulliken.o\ - module_hs/output_sk.o\ - module_dm/output_dmk.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\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 4653b476f8..e43b0d4794 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -76,9 +76,9 @@ if(ENABLE_LCAO) module_qo/to_qo_kernel.cpp module_qo/to_qo_mpi.cpp module_qo/to_qo_structures.cpp - module_hs/output_sk.cpp - module_dm/output_dmk.cpp - output_mulliken.cpp + module_mulliken/output_sk.cpp + module_mulliken/output_dmk.cpp + module_mulliken/output_mulliken.cpp module_ml/io_npz.cpp cal_pLpR.cpp ) diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index b412dcc621..c4aee0c0e3 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -10,7 +10,7 @@ #include "../module_unk/berryphase.h" // use berryphase #include "../cal_pLpR.h" // use AngularMomentumCalculator() #include "../output_mat_sparse.h" // use ModuleIO::output_mat_sparse() -#include "../output_mulliken.h" // use cal_mag() +#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() diff --git a/source/source_io/module_dm/output_dmk.cpp b/source/source_io/module_mulliken/output_dmk.cpp similarity index 89% rename from source/source_io/module_dm/output_dmk.cpp rename to source/source_io/module_mulliken/output_dmk.cpp index f48e4d63a1..c7a5e414d1 100644 --- a/source/source_io/module_dm/output_dmk.cpp +++ b/source/source_io/module_mulliken/output_dmk.cpp @@ -1,4 +1,4 @@ -#include "source_io/module_dm/output_dmk.h" +#include "source_io/module_mulliken/output_dmk.h" namespace ModuleIO { diff --git a/source/source_io/module_dm/output_dmk.h b/source/source_io/module_mulliken/output_dmk.h similarity index 100% rename from source/source_io/module_dm/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 6dfb07d617..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/module_dm/output_dmk.h" -#include "source_io/module_hs/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/module_hs/output_sk.cpp b/source/source_io/module_mulliken/output_sk.cpp similarity index 100% rename from source/source_io/module_hs/output_sk.cpp rename to source/source_io/module_mulliken/output_sk.cpp diff --git a/source/source_io/module_hs/output_sk.h b/source/source_io/module_mulliken/output_sk.h similarity index 100% rename from source/source_io/module_hs/output_sk.h rename to source/source_io/module_mulliken/output_sk.h From 22d15ba2191cb8e0d0cde0974d0ff3a4b4b865a2 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:37:45 +0800 Subject: [PATCH 26/53] Move ELF-related files to module_elf directory This commit moves ELF (Electron Localization Function) related files to the dedicated module_elf directory for better code organization: Moved files: - source/source_io/write_elf.cpp -> source/source_io/module_elf/write_elf.cpp - source/source_io/write_elf.h -> source/source_io/module_elf/write_elf.h Updated build system files: - source/source_io/CMakeLists.txt: Updated path for write_elf.cpp Updated include paths in: - source/source_io/module_ctrl/ctrl_output_fp.cpp The changes ensure all ELF-related functionality is consolidated in one directory, improving code maintainability and organization. --- source/source_io/CMakeLists.txt | 2 +- source/source_io/module_ctrl/ctrl_output_fp.cpp | 2 +- source/source_io/{ => module_elf}/write_elf.cpp | 0 source/source_io/{ => module_elf}/write_elf.h | 0 4 files changed, 2 insertions(+), 2 deletions(-) rename source/source_io/{ => module_elf}/write_elf.cpp (100%) rename source/source_io/{ => module_elf}/write_elf.h (100%) diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index e43b0d4794..94dff345a8 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -27,7 +27,7 @@ list(APPEND objects write_pao.cpp write_cube.cpp write_elecstat_pot.cpp - write_elf.cpp + module_elf/write_elf.cpp write_dipole.cpp write_init.cpp module_ml/write_mlkedf_descriptors.cpp diff --git a/source/source_io/module_ctrl/ctrl_output_fp.cpp b/source/source_io/module_ctrl/ctrl_output_fp.cpp index 9e2fc3c4c3..6a72e0b434 100644 --- a/source/source_io/module_ctrl/ctrl_output_fp.cpp +++ b/source/source_io/module_ctrl/ctrl_output_fp.cpp @@ -4,7 +4,7 @@ #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_elf/write_elf.h" #ifdef USE_LIBXC #include "source_io/write_libxc_r.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 From 117adda6f175773de9834196ee141378d8a71c70 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:40:47 +0800 Subject: [PATCH 27/53] Move TD current-related files to module_current directory This commit moves time-dependent current (TD current) related files to the dedicated module_current directory for better code organization: Moved files: - source/source_io/td_current_io.cpp -> source/source_io/module_current/td_current_io.cpp - source/source_io/td_current_io.h -> source/source_io/module_current/td_current_io.h - source/source_io/td_current_io_comm.cpp -> source/source_io/module_current/td_current_io_comm.cpp Updated build system files: - source/source_io/CMakeLists.txt: Updated paths for td_current_io.cpp, td_current_io_comm.cpp Updated include paths in: - source/source_io/module_ctrl/ctrl_output_td.cpp - source/source_esolver/esolver_ks_lcao_tddft.cpp The changes ensure all TD current-related functionality is consolidated in one directory, improving code maintainability and organization. --- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_io/CMakeLists.txt | 4 ++-- source/source_io/module_ctrl/ctrl_output_td.cpp | 2 +- source/source_io/{ => module_current}/td_current_io.cpp | 0 source/source_io/{ => module_current}/td_current_io.h | 0 source/source_io/{ => module_current}/td_current_io_comm.cpp | 0 6 files changed, 4 insertions(+), 4 deletions(-) rename source/source_io/{ => module_current}/td_current_io.cpp (100%) rename source/source_io/{ => module_current}/td_current_io.h (100%) rename source/source_io/{ => module_current}/td_current_io_comm.cpp (100%) diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 1896408210..7572794ad3 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -5,7 +5,7 @@ #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_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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 94dff345a8..c3cd699fb5 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -31,8 +31,8 @@ list(APPEND objects write_dipole.cpp write_init.cpp module_ml/write_mlkedf_descriptors.cpp - td_current_io.cpp - td_current_io_comm.cpp + module_current/td_current_io.cpp + module_current/td_current_io_comm.cpp write_libxc_r.cpp output_log.cpp para_json.cpp diff --git a/source/source_io/module_ctrl/ctrl_output_td.cpp b/source/source_io/module_ctrl/ctrl_output_td.cpp index db0fcc6ecb..20fbb73227 100644 --- a/source/source_io/module_ctrl/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/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 From 8c70da34d81ad73ac86dae3d59726534651b85d9 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:51:10 +0800 Subject: [PATCH 28/53] Consolidate output-related files into module_output directory This commit moves output-related files to the dedicated module_output directory for better code organization: Moved files: - source/source_io/filename.cpp/h -> source/source_io/module_output/filename.cpp/h - source/source_io/output.cpp/h -> source/source_io/module_output/output.cpp/h - source/source_io/output_log.cpp/h -> source/source_io/module_output/output_log.cpp/h - source/source_io/print_info.cpp/h -> source/source_io/module_output/print_info.cpp/h - source/source_io/write_pao.cpp/h -> source/source_io/module_output/write_pao.cpp/h Updated build system files: - source/source_io/CMakeLists.txt: Updated paths for all moved files Updated include paths in: - All files that include output.h, output_log.h, print_info.h, write_pao.h, and filename.h - Updated relative include paths in output.h for files in module_output The changes ensure all output-related functionality is consolidated in one directory, improving code maintainability and organization. --- source/source_cell/atom_pseudo.h | 2 +- source/source_cell/atom_spec.h | 2 +- source/source_cell/module_symmetry/symmetry.h | 2 +- source/source_cell/pseudo.h | 2 +- source/source_cell/sep.cpp | 2 +- source/source_cell/unitcell.h | 2 +- source/source_esolver/esolver_dm2rho.cpp | 2 +- source/source_esolver/esolver_dp.cpp | 2 +- source/source_esolver/esolver_fp.cpp | 4 ++-- source/source_esolver/esolver_gets.cpp | 2 +- source/source_esolver/esolver_ks.cpp | 4 ++-- source/source_esolver/esolver_ks_lcao.cpp | 2 +- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/esolver_ks_lcaopw.cpp | 4 ++-- source/source_esolver/esolver_lj.cpp | 2 +- source/source_esolver/esolver_nep.cpp | 2 +- source/source_esolver/esolver_of.cpp | 4 ++-- source/source_esolver/esolver_of_tddft.cpp | 4 ++-- source/source_io/CMakeLists.txt | 10 +++++----- source/source_io/module_hs/write_HS.hpp | 2 +- source/source_io/{ => module_output}/filename.cpp | 0 source/source_io/{ => module_output}/filename.h | 0 source/source_io/{ => module_output}/output.cpp | 0 source/source_io/{ => module_output}/output.h | 8 ++++---- source/source_io/{ => module_output}/output_log.cpp | 0 source/source_io/{ => module_output}/output_log.h | 0 source/source_io/{ => module_output}/print_info.cpp | 0 source/source_io/{ => module_output}/print_info.h | 0 source/source_io/{ => module_output}/write_pao.cpp | 0 source/source_io/{ => module_output}/write_pao.h | 0 source/source_io/read_wf2rho_pw.cpp | 2 +- source/source_io/read_wfc_nao.cpp | 2 +- source/source_io/test/outputlog_test.cpp | 2 +- source/source_io/test/print_info_test.cpp | 2 +- source/source_io/test/read_wf2rho_pw_test.cpp | 2 +- source/source_io/write_elecstat_pot.cpp | 2 +- source/source_io/write_vxc.hpp | 2 +- source/source_io/write_vxc_lip.hpp | 2 +- source/source_io/write_wfc_pw.cpp | 2 +- source/source_lcao/FORCE_STRESS.cpp | 2 +- source/source_lcao/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/source_main/driver.cpp | 2 +- source/source_main/driver_run.cpp | 2 +- source/source_md/md_base.cpp | 2 +- source/source_md/run_md.cpp | 2 +- source/source_psi/psi_init_atomic.cpp | 2 +- source/source_psi/psi_init_file.cpp | 2 +- source/source_pw/module_ofdft/of_stress_pw.cpp | 2 +- source/source_pw/module_pwdft/forces.cpp | 2 +- source/source_pw/module_pwdft/forces_cc.cpp | 2 +- source/source_pw/module_pwdft/forces_scc.cpp | 2 +- source/source_pw/module_pwdft/setup_pwrho.cpp | 2 +- source/source_pw/module_pwdft/setup_pwwfc.cpp | 2 +- source/source_pw/module_pwdft/stress_pw.cpp | 2 +- source/source_pw/module_stodft/sto_forces.cpp | 2 +- source/source_pw/module_stodft/sto_stress_pw.cpp | 2 +- source/source_relax/relax_driver.cpp | 4 ++-- 57 files changed, 61 insertions(+), 61 deletions(-) rename source/source_io/{ => module_output}/filename.cpp (100%) rename source/source_io/{ => module_output}/filename.h (100%) rename source/source_io/{ => module_output}/output.cpp (100%) rename source/source_io/{ => module_output}/output.h (96%) rename source/source_io/{ => module_output}/output_log.cpp (100%) rename source/source_io/{ => module_output}/output_log.h (100%) rename source/source_io/{ => module_output}/print_info.cpp (100%) rename source/source_io/{ => module_output}/print_info.h (100%) rename source/source_io/{ => module_output}/write_pao.cpp (100%) rename source/source_io/{ => module_output}/write_pao.h (100%) 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/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/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 9caad643a6..d194c39f9a 100644 --- a/source/source_esolver/esolver_dm2rho.cpp +++ b/source/source_esolver/esolver_dm2rho.cpp @@ -9,7 +9,7 @@ #include "source_lcao/module_operator_lcao/operator_lcao.h" #include "source_io/cube_io.h" #include "../source_io/module_ml/io_npz.h" -#include "source_io/print_info.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_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 13d74356e1..607f97b2d8 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -9,8 +9,8 @@ #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/module_output/output_log.h" +#include "source_io/module_output/print_info.h" #include "source_io/rhog_io.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_esolver/esolver_gets.cpp b/source/source_esolver/esolver_gets.cpp index 4ebca8921a..e1d6e2d70f 100644 --- a/source/source_esolver/esolver_gets.cpp +++ b/source/source_esolver/esolver_gets.cpp @@ -8,7 +8,7 @@ #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/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 927582fb6f..617a984d4a 100644 --- a/source/source_esolver/esolver_ks_lcao.cpp +++ b/source/source_esolver/esolver_ks_lcao.cpp @@ -17,7 +17,7 @@ #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/print_info.h" +#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 7572794ad3..20f64c5245 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -3,7 +3,7 @@ //----------------IO----------------- #include "source_io/module_ctrl/ctrl_output_td.h" #include "source_io/dipole_io.h" -#include "source_io/output_log.h" +#include "source_io/module_output/output_log.h" #include "source_io/read_wfc_nao.h" #include "source_io/module_current/td_current_io.h" //------LCAO HSolver ElecState------- diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 2196a04610..85d9c271fa 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -2,7 +2,7 @@ #include "source_pw/module_pwdft/elecond.h" #include "source_io/module_parameter/input_conv.h" -#include "source_io/output_log.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------------------ 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..335ed8ffc2 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/module_output/output_log.h" #include "source_io/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..91eab643c6 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/module_output/output_log.h" #include "source_io/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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index c3cd699fb5..459a3f723c 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -14,8 +14,8 @@ list(APPEND objects module_bessel/numerical_basis.cpp module_bessel/numerical_basis_jyjy.cpp module_bessel/numerical_descriptor.cpp - output.cpp - print_info.cpp + module_output/output.cpp + module_output/print_info.cpp read_cube.cpp rhog_io.cpp read_exit_file.cpp @@ -24,7 +24,7 @@ list(APPEND objects restart.cpp binstream.cpp write_wfc_pw.cpp - write_pao.cpp + module_output/write_pao.cpp write_cube.cpp write_elecstat_pot.cpp module_elf/write_elf.cpp @@ -34,11 +34,11 @@ list(APPEND objects 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 module_dos/cal_dos.cpp module_dos/cal_ldos.cpp module_dos/cal_pdos_gamma.cpp diff --git a/source/source_io/module_hs/write_HS.hpp b/source/source_io/module_hs/write_HS.hpp index e7ed39728d..b16dd64a38 100644 --- a/source/source_io/module_hs/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/filename.cpp b/source/source_io/module_output/filename.cpp similarity index 100% rename from source/source_io/filename.cpp rename to source/source_io/module_output/filename.cpp 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/read_wf2rho_pw.cpp b/source/source_io/read_wf2rho_pw.cpp index 37d732956c..55e5e80822 100644 --- a/source/source_io/read_wf2rho_pw.cpp +++ b/source/source_io/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_wfc_nao.cpp b/source/source_io/read_wfc_nao.cpp index 984e6298ac..94fb8e6f1b 100644 --- a/source/source_io/read_wfc_nao.cpp +++ b/source/source_io/read_wfc_nao.cpp @@ -6,7 +6,7 @@ #include "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/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/print_info_test.cpp b/source/source_io/test/print_info_test.cpp index bc5d90bf1c..5eedb1cb72 100644 --- a/source/source_io/test/print_info_test.cpp +++ b/source/source_io/test/print_info_test.cpp @@ -6,7 +6,7 @@ #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_output/print_info.h" #include "prepare_unitcell.h" #undef private #ifdef __LCAO diff --git a/source/source_io/test/read_wf2rho_pw_test.cpp b/source/source_io/test/read_wf2rho_pw_test.cpp index 786efd42a4..64c45e85cf 100644 --- a/source/source_io/test/read_wf2rho_pw_test.cpp +++ b/source/source_io/test/read_wf2rho_pw_test.cpp @@ -12,7 +12,7 @@ #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_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/write_elecstat_pot.cpp b/source/source_io/write_elecstat_pot.cpp index 0fff682568..a8ae95a6c2 100644 --- a/source/source_io/write_elecstat_pot.cpp +++ b/source/source_io/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_vxc.hpp b/source/source_io/write_vxc.hpp index 9ef521ba2e..52e70e2514 100644 --- a/source/source_io/write_vxc.hpp +++ b/source/source_io/write_vxc.hpp @@ -8,7 +8,7 @@ #include "source_lcao/module_operator_lcao/veff_lcao.h" #include "source_psi/psi.h" #include "source_io/module_hs/write_HS.h" -#include "source_io/filename.h" // use filename_output function +#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/write_vxc_lip.hpp index 9443a7d9a9..30a7e043d0 100644 --- a/source/source_io/write_vxc_lip.hpp +++ b/source/source_io/write_vxc_lip.hpp @@ -9,7 +9,7 @@ #include "source_cell/klist.h" #include "source_estate/module_pot/potential_new.h" #include "source_io/module_hs/write_HS.h" -#include "source_io/filename.h" // use filename_output function +#include "source_io/module_output/filename.h" // use filename_output function #include namespace ModuleIO diff --git a/source/source_io/write_wfc_pw.cpp b/source/source_io/write_wfc_pw.cpp index c677eafcca..fef9ea0235 100644 --- a/source/source_io/write_wfc_pw.cpp +++ b/source/source_io/write_wfc_pw.cpp @@ -9,7 +9,7 @@ #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_lcao/FORCE_STRESS.cpp b/source/source_lcao/FORCE_STRESS.cpp index 9b129793df..6d7b345235 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/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index 16efc5f046..f6aaeccc8c 100644 --- a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -9,7 +9,7 @@ #include "source_lcao/hamilt_lcao.h" #include "source_io/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_main/driver.cpp b/source/source_main/driver.cpp index 7dbff86ab3..2c341fb8ff 100644 --- a/source/source_main/driver.cpp +++ b/source/source_main/driver.cpp @@ -7,7 +7,7 @@ #include "source_io/cal_test.h" #include "source_io/module_parameter/input_conv.h" #include "source_io/para_json.h" -#include "source_io/print_info.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" 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_psi/psi_init_atomic.cpp b/source/source_psi/psi_init_atomic.cpp index a61308b768..31666262a0 100644 --- a/source/source_psi/psi_init_atomic.cpp +++ b/source/source_psi/psi_init_atomic.cpp @@ -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 diff --git a/source/source_psi/psi_init_file.cpp b/source/source_psi/psi_init_file.cpp index f4a4a91631..b335749c04 100644 --- a/source/source_psi/psi_init_file.cpp +++ b/source/source_psi/psi_init_file.cpp @@ -3,7 +3,7 @@ #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_output/filename.h" #include "source_io/module_parameter/parameter.h" template 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 255b8e23a2..ec24308d80 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 a03d49964b..f413a3f986 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 10681e5114..7de1ffcd4a 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 759178638c..e7ac280910 100644 --- a/source/source_pw/module_pwdft/setup_pwwfc.cpp +++ b/source/source_pw/module_pwdft/setup_pwwfc.cpp @@ -1,6 +1,6 @@ #include "source_pw/module_pwdft/setup_pwwfc.h" // pw_wfc #include "source_base/parallel_comm.h" // POOL_WORLD -#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_stodft/sto_forces.cpp b/source/source_pw/module_stodft/sto_forces.cpp index 3fb761d85c..974caafd02 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" From 30e5d4431046164c7410d1d13f11d53d7b9ad53f Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 16:53:03 +0800 Subject: [PATCH 29/53] Fix include paths for filename.h Fixed remaining include path issues after moving files to module_output directory: - source/source_io/write_wfc_nao.cpp: Updated include path from "filename.h" to "source_io/module_output/filename.h" - source/source_io/module_output/filename.cpp: Updated include path from "filename.h" to "source_io/module_output/filename.h" --- source/source_io/module_output/filename.cpp | 2 +- source/source_io/write_wfc_nao.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/source/source_io/module_output/filename.cpp b/source/source_io/module_output/filename.cpp index 9db89b7da8..966da0bc8f 100644 --- a/source/source_io/module_output/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/write_wfc_nao.cpp b/source/source_io/write_wfc_nao.cpp index ccb7e50827..e1d0c482d5 100644 --- a/source/source_io/write_wfc_nao.cpp +++ b/source/source_io/write_wfc_nao.cpp @@ -9,7 +9,7 @@ #include "source_base/global_variable.h" #include "source_base/global_function.h" #include "binstream.h" -#include "filename.h" +#include "source_io/module_output/filename.h" namespace ModuleIO { From 9428683844a26413789f10f0bbdb967113f70504 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 17:07:02 +0800 Subject: [PATCH 30/53] Fix hybrid functional compilation errors This commit fixes compilation errors when building ABACUS with hybrid functional support (ENABLE_LIBRI=ON): 1. Fixed include path issues: - source/source_io/restart_exx_csr.hpp: Updated include path from "source_io/write_HS_sparse.h" to "source_io/module_hs/write_HS_sparse.h" - source/source_lcao/module_ri/Exx_LRI_interface.hpp: Updated the same include path 2. Fixed header file name change: - source/source_lcao/module_ri/exx_lip.hpp: Updated include path from "source_psi/psi_init.h" to "source_psi/psi_initializer.h" (header file was renamed) These changes ensure that ABACUS can be successfully compiled with hybrid functional support enabled, allowing users to perform calculations with hybrid functionals like HSE06, PBE0, etc. The fix was necessary because: - The write_HS_sparse.h file was moved to the module_hs directory in a previous refactoring - The psi_init.h header file was renamed to psi_initializer.h With these fixes, the hybrid functional version of ABACUS compiles successfully. --- source/source_io/restart_exx_csr.hpp | 2 +- source/source_lcao/module_ri/Exx_LRI_interface.hpp | 2 +- source/source_lcao/module_ri/exx_lip.hpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/source_io/restart_exx_csr.hpp b/source/source_io/restart_exx_csr.hpp index 75027faff5..76457dd6f8 100644 --- a/source/source_io/restart_exx_csr.hpp +++ b/source/source_io/restart_exx_csr.hpp @@ -2,7 +2,7 @@ #include "source_io/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_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp index 131ae98ab3..d2cb78aa63 100644 --- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp +++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp @@ -9,7 +9,7 @@ #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" 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" From 61142ba2d3b608929ba2cfd599b2c00df1bda276 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 17:29:19 +0800 Subject: [PATCH 31/53] Fix CICD errors: Update output-related paths in CMakeLists.txt This commit fixes CICD build errors by updating paths to output-related files that were moved to the module_output directory: Updated paths in test directory CMakeLists.txt files: - source_io/output.cpp -> source_io/module_output/output.cpp - source_io/print_info.cpp -> source_io/module_output/print_info.cpp - source_io/output_log.cpp -> source_io/module_output/output_log.cpp Modified files: - source/source_cell/module_neighbor/test/CMakeLists.txt - source/source_cell/test/CMakeLists.txt - source/source_cell/test_pw/CMakeLists.txt - source/source_esolver/test/CMakeLists.txt - source/source_estate/module_dm/test/CMakeLists.txt - source/source_estate/test/CMakeLists.txt - source/source_lcao/module_deepks/test/CMakeLists.txt - source/source_lcao/module_hcontainer/test/CMakeLists.txt - source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt - source/source_md/test/CMakeLists.txt - source/source_pw/module_pwdft/test/CMakeLists.txt - source/source_relax/test/CMakeLists.txt These changes ensure that the CICD build system can correctly find the output-related files after they were reorganized into the module_output directory. --- .../module_neighbor/test/CMakeLists.txt | 4 ++-- source/source_cell/test/CMakeLists.txt | 20 +++++++++---------- source/source_cell/test_pw/CMakeLists.txt | 2 +- source/source_esolver/test/CMakeLists.txt | 2 +- .../module_dm/test/CMakeLists.txt | 2 +- source/source_estate/test/CMakeLists.txt | 6 +++--- .../module_deepks/test/CMakeLists.txt | 2 +- .../module_hcontainer/test/CMakeLists.txt | 2 +- .../module_exx_symmetry/test/CMakeLists.txt | 2 +- source/source_md/test/CMakeLists.txt | 10 +++++----- .../module_pwdft/test/CMakeLists.txt | 2 +- source/source_relax/test/CMakeLists.txt | 4 ++-- 12 files changed, 29 insertions(+), 29 deletions(-) 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/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_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_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_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/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_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_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_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_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_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 From 628d9cc89601caf35af7c329647593de2af2007a Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 20:16:51 +0800 Subject: [PATCH 32/53] fix bugs --- source/source_io/test/CMakeLists.txt | 32 ++++++++++----------- source/source_io/test_serial/CMakeLists.txt | 30 +++++++++---------- source/source_psi/psi_init_file.h | 5 +--- source/source_psi/test/CMakeLists.txt | 4 +-- 4 files changed, 34 insertions(+), 37 deletions(-) diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index eafb11b693..91bfd96d68 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 ../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( @@ -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 @@ -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 ../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 ../module_output/filename.cpp ../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 ../module_dm/write_dmk.cpp ../output.cpp + SOURCES ../module_dm/test/write_dmk_test.cpp ../module_dm/write_dmk.cpp ../module_output/output.cpp ) add_test( diff --git a/source/source_io/test_serial/CMakeLists.txt b/source/source_io/test_serial/CMakeLists.txt index 57a591d597..2643012c29 100644 --- a/source/source_io/test_serial/CMakeLists.txt +++ b/source/source_io/test_serial/CMakeLists.txt @@ -6,20 +6,20 @@ 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 + ../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 ../read_set_globalv.cpp ) @@ -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_psi/psi_init_file.h b/source/source_psi/psi_init_file.h index 91495130c3..72fb18ed1e 100644 --- a/source/source_psi/psi_init_file.h +++ b/source/source_psi/psi_init_file.h @@ -1,10 +1,7 @@ #ifndef PSI_INIT_FILE_H #define PSI_INIT_FILE_H -<<<<<<< HEAD:source/source_psi/psi_init_file.h -======= #include "source_pw/module_pwdft/vnl_pw.h" ->>>>>>> develop:source/source_psi/psi_initializer_random.h #include "psi_initializer.h" /* @@ -37,4 +34,4 @@ class psi_init_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/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt index 196b1ed47c..89980aa757 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/module_output/write_pao.cpp ../../source_io/read_wfc_pw.cpp ../../source_io/binstream.cpp - ../../source_io/filename.cpp + ../../source_io/module_output/filename.cpp ) endif() From 11df214237b0d12773a52804928e5c8a5a060247 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 20:30:56 +0800 Subject: [PATCH 33/53] fix tests --- source/source_cell/test/klist_test.cpp | 2 +- source/source_cell/test/klist_test_para.cpp | 2 +- source/source_io/test_serial/read_input_test.cpp | 2 +- source/source_io/test_serial/read_input_tool_test.cpp | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) 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_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 From 6d59ff7e78fd067105a59e36544aaeba3fd74eed Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 20:41:29 +0800 Subject: [PATCH 34/53] fix --- source/source_io/json_output/test/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 From 6dfb37d3292524a969ad3b7e063302f99cc18d7d Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:04:03 +0800 Subject: [PATCH 35/53] fix --- source/source_io/CMakeLists.txt | 13 ++++--------- 1 file changed, 4 insertions(+), 9 deletions(-) diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 459a3f723c..70e2cf730f 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -5,6 +5,8 @@ list(APPEND objects module_ctrl/ctrl_output_td.cpp module_bessel/bessel_basis.cpp cal_test.cpp + module_dos/cal_dos.cpp + module_dos/cal_ldos.cpp module_ml/cal_mlkedf_descriptors.cpp cif_io.cpp module_dos/write_dos_pw.cpp @@ -39,17 +41,11 @@ list(APPEND objects parse_args.cpp orb_io.cpp module_output/filename.cpp - 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 ) list(APPEND objects_advanced module_unk/unk_overlap_pw.cpp module_unk/berryphase.cpp - module_unk/unk_overlap_lcao.cpp module_wannier/to_wannier90.cpp module_wannier/to_wannier90_pw.cpp module_wannier/to_wannier90_lcao_in_pw.cpp @@ -62,7 +58,6 @@ if(ENABLE_LCAO) 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 @@ -82,7 +77,7 @@ if(ENABLE_LCAO) module_ml/io_npz.cpp cal_pLpR.cpp ) - list(APPEND objects_advanced + list(APPEND objects_advanced module_unk/unk_overlap_lcao.cpp module_hs/write_HS_R.cpp module_hs/write_HS_sparse.cpp @@ -148,4 +143,4 @@ if(ENABLE_RAPIDJSON) if(ENABLE_MPI) add_subdirectory(json_output) endif() -endif() +endif(): From 52283dee1566834d0a587b6b748f1f807d674215 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:05:05 +0800 Subject: [PATCH 36/53] fix --- source/Makefile.Objects | 1 - 1 file changed, 1 deletion(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 274a3a0d88..600cfe6d79 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -749,7 +749,6 @@ OBJS_SRCPW=H_Ewald_pw.o\ setup_psi.o\ psi_prepare.o\ elecond.o\ - sto_tool.o\ sto_elecond.o\ sto_dos.o\ From 86755e21521a48c90dedbcd27f3cee3effa30742 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:17:19 +0800 Subject: [PATCH 37/53] fix --- source/source_io/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 70e2cf730f..3746dd7838 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -143,4 +143,4 @@ if(ENABLE_RAPIDJSON) if(ENABLE_MPI) add_subdirectory(json_output) endif() -endif(): +endif() From 21032dc4f33b219e28922f105ecbd97c26490b9f Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:28:53 +0800 Subject: [PATCH 38/53] fix --- source/source_io/CMakeLists.txt | 1 + source/source_io/module_dos/cal_pdos_gamma.cpp | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 3746dd7838..034e3feb98 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -58,6 +58,7 @@ if(ENABLE_LCAO) 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 diff --git a/source/source_io/module_dos/cal_pdos_gamma.cpp b/source/source_io/module_dos/cal_pdos_gamma.cpp index e668102f82..22a9ae8526 100644 --- a/source/source_io/module_dos/cal_pdos_gamma.cpp +++ b/source/source_io/module_dos/cal_pdos_gamma.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 "source_base/write_orb_info.h" #include "source_base/global_function.h" #include "source_base/global_variable.h" #include "source_lcao/hamilt_lcao.h" From 46b06b35314a4a4211784a363a2879b90c08ea81 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:31:55 +0800 Subject: [PATCH 39/53] fix --- source/source_io/module_dos/cal_pdos_gamma.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/source_io/module_dos/cal_pdos_gamma.cpp b/source/source_io/module_dos/cal_pdos_gamma.cpp index 22a9ae8526..6838a28413 100644 --- a/source/source_io/module_dos/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 "source_base/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( From 9f24b98e71e2825cdbf0f44d1dab237a497ecc18 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 21:51:05 +0800 Subject: [PATCH 40/53] fix --- .../test/psi_initializer_unit_test.cpp | 42 +++++++++---------- 1 file changed, 21 insertions(+), 21 deletions(-) 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, From 4cb290b99ca805fad84e1e82477970b5e2df045c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 22:03:03 +0800 Subject: [PATCH 41/53] fix --- source/source_io/test/parse_args_test.cpp | 2 +- source/source_io/test/read_exit_file_test.cpp | 2 +- source/source_io/test/read_input_ptest.cpp | 2 +- source/source_io/test_serial/io_system_variable_test.cpp | 2 +- source/source_io/test_serial/read_input_item_test.cpp | 2 +- 5 files changed, 5 insertions(+), 5 deletions(-) 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/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_serial/io_system_variable_test.cpp b/source/source_io/test_serial/io_system_variable_test.cpp index 3cc777573a..7d9ead47d9 100644 --- a/source/source_io/test_serial/io_system_variable_test.cpp +++ b/source/source_io/test_serial/io_system_variable_test.cpp @@ -17,7 +17,7 @@ */ #define private public #include "source_io/input_item.h" -#include "source_io/read_input.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..cb70fd1ca7 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -17,7 +17,7 @@ */ #define private public #include "source_io/input_item.h" -#include "source_io/read_input.h" +#include "source_io/module_parameter/read_input.h" #undef private class InputTest : public testing::Test From bbe39bb05778fc39b1c5c5786cefadae1c0de3a7 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 22:17:34 +0800 Subject: [PATCH 42/53] Fix unit test compilation errors by updating include paths 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. --- source/source_io/module_dm/test/write_dmk_test.cpp | 4 ++-- source/source_io/test/cal_dos_test.cpp | 2 +- source/source_io/test/for_testing_klist.h | 2 +- source/source_io/test/output_mulliken_mock.cpp | 4 ++-- source/source_io/test/output_mulliken_test.cpp | 6 +++--- source/source_io/test/output_test.cpp | 2 +- source/source_io/test/print_info_test.cpp | 2 +- source/source_io/test/to_qo_test.cpp | 2 +- source/source_io/test/write_dos_pw_test.cpp | 2 +- source/source_io/test/write_wfc_nao_test.cpp | 2 +- source/source_io/test_serial/io_system_variable_test.cpp | 2 +- source/source_io/test_serial/read_input_item_test.cpp | 2 +- 12 files changed, 16 insertions(+), 16 deletions(-) diff --git a/source/source_io/module_dm/test/write_dmk_test.cpp b/source/source_io/module_dm/test/write_dmk_test.cpp index 5c56a0bfad..95dbe118b9 100644 --- a/source/source_io/module_dm/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/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_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/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/print_info_test.cpp b/source/source_io/test/print_info_test.cpp index 5eedb1cb72..4e7739ea96 100644 --- a/source/source_io/test/print_info_test.cpp +++ b/source/source_io/test/print_info_test.cpp @@ -5,7 +5,7 @@ #include "source_cell/klist.h" #include "source_cell/parallel_kpoints.h" #include "source_cell/unitcell.h" -#include "source_io/berryphase.h" +#include "source_io/module_unk/berryphase.h" #include "source_io/module_output/print_info.h" #include "prepare_unitcell.h" #undef private diff --git a/source/source_io/test/to_qo_test.cpp b/source/source_io/test/to_qo_test.cpp index acf1855706..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 "module_qo/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..78f07a5282 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_output/filename.h" #define private public #include "source_io/module_parameter/parameter.h" 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 7d9ead47d9..235f01b855 100644 --- a/source/source_io/test_serial/io_system_variable_test.cpp +++ b/source/source_io/test_serial/io_system_variable_test.cpp @@ -16,7 +16,7 @@ * - read in specific values for some items */ #define private public -#include "source_io/input_item.h" +#include "source_io/module_parameter/input_item.h" #include "source_io/module_parameter/read_input.h" #undef private 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 cb70fd1ca7..15c872a4bd 100644 --- a/source/source_io/test_serial/read_input_item_test.cpp +++ b/source/source_io/test_serial/read_input_item_test.cpp @@ -16,7 +16,7 @@ * - read in specific values for some items */ #define private public -#include "source_io/input_item.h" +#include "source_io/module_parameter/input_item.h" #include "source_io/module_parameter/read_input.h" #undef private From 3f4b4e9350dfe0cc08cc632cd916afb0c6dfafa4 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 22:52:50 +0800 Subject: [PATCH 43/53] Move files to module directories and update paths --- source/source_esolver/esolver_fp.cpp | 4 ++-- source/source_esolver/esolver_ks_lcaopw.cpp | 4 ++-- source/source_esolver/esolver_of.cpp | 2 +- source/source_esolver/esolver_of_tddft.cpp | 2 +- source/source_esolver/lcao_others.cpp | 4 ++-- source/source_estate/module_charge/charge_init.cpp | 2 +- source/source_io/CMakeLists.txt | 8 ++++---- source/source_io/{ => module_chgpot}/get_pchg_lcao.cpp | 0 source/source_io/{ => module_chgpot}/get_pchg_lcao.h | 0 source/source_io/{ => module_chgpot}/get_pchg_pw.h | 0 source/source_io/{ => module_chgpot}/rhog_io.cpp | 2 +- source/source_io/{ => module_chgpot}/rhog_io.h | 0 .../source_io/{ => module_chgpot}/write_elecstat_pot.cpp | 0 source/source_io/{ => module_chgpot}/write_elecstat_pot.h | 0 source/source_io/{ => module_chgpot}/write_init.cpp | 2 +- source/source_io/{ => module_chgpot}/write_init.h | 0 source/source_io/module_ctrl/ctrl_output_fp.cpp | 2 +- source/source_io/module_ctrl/ctrl_output_pw.cpp | 2 +- source/source_io/module_ctrl/ctrl_runner_lcao.cpp | 4 ++-- source/source_io/{ => module_hs}/write_vxc.hpp | 0 source/source_io/{ => module_hs}/write_vxc_lip.hpp | 0 source/source_io/{ => module_hs}/write_vxc_r.hpp | 0 source/source_io/test/CMakeLists.txt | 2 +- source/source_io/test/read_rhog_test.cpp | 2 +- source/source_io/write_eband_terms.hpp | 2 +- 25 files changed, 22 insertions(+), 22 deletions(-) rename source/source_io/{ => module_chgpot}/get_pchg_lcao.cpp (100%) rename source/source_io/{ => module_chgpot}/get_pchg_lcao.h (100%) rename source/source_io/{ => module_chgpot}/get_pchg_pw.h (100%) rename source/source_io/{ => module_chgpot}/rhog_io.cpp (99%) rename source/source_io/{ => module_chgpot}/rhog_io.h (100%) rename source/source_io/{ => module_chgpot}/write_elecstat_pot.cpp (100%) rename source/source_io/{ => module_chgpot}/write_elecstat_pot.h (100%) rename source/source_io/{ => module_chgpot}/write_init.cpp (98%) rename source/source_io/{ => module_chgpot}/write_init.h (100%) rename source/source_io/{ => module_hs}/write_vxc.hpp (100%) rename source/source_io/{ => module_hs}/write_vxc_lip.hpp (100%) rename source/source_io/{ => module_hs}/write_vxc_r.hpp (100%) diff --git a/source/source_esolver/esolver_fp.cpp b/source/source_esolver/esolver_fp.cpp index 607f97b2d8..42996cbe79 100644 --- a/source/source_esolver/esolver_fp.cpp +++ b/source/source_esolver/esolver_fp.cpp @@ -11,13 +11,13 @@ #include "source_io/json_output/output_info.h" #include "source_io/module_output/output_log.h" #include "source_io/module_output/print_info.h" -#include "source_io/rhog_io.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/module_ctrl/ctrl_output_fp.h" -#include "source_io/write_init.h" // write_chg_init, write_pot_init +#include "source_io/module_chgpot/write_init.h" // write_chg_init, write_pot_init namespace ModuleESolver { diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp index 85d9c271fa..dd37188af3 100644 --- a/source/source_esolver/esolver_ks_lcaopw.cpp +++ b/source/source_esolver/esolver_ks_lcaopw.cpp @@ -28,7 +28,7 @@ #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/write_elecstat_pot.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_of.cpp b/source/source_esolver/esolver_of.cpp index 335ed8ffc2..52bb929544 100644 --- a/source/source_esolver/esolver_of.cpp +++ b/source/source_esolver/esolver_of.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_io/cube_io.h" #include "source_io/module_output/output_log.h" -#include "source_io/write_elecstat_pot.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" diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp index 91eab643c6..3aeb2bc768 100644 --- a/source/source_esolver/esolver_of_tddft.cpp +++ b/source/source_esolver/esolver_of_tddft.cpp @@ -3,7 +3,7 @@ #include "source_io/module_parameter/parameter.h" #include "source_io/cube_io.h" #include "source_io/module_output/output_log.h" -#include "source_io/write_elecstat_pot.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" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index ef03e6b88d..9871ebb534 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -10,12 +10,12 @@ #include "source_estate/elecstate_lcao.h" #include "source_estate/module_dm/cal_dm_psi.h" #include "source_io/module_unk/berryphase.h" -#include "source_io/get_pchg_lcao.h" +#include "source_io/module_chgpot/get_pchg_lcao.h" #include "source_io/get_wf_lcao.h" #include "source_io/module_parameter/parameter.h" #include "source_io/read_wfc_nao.h" #include "source_io/module_hs/write_HS_R.h" -#include "source_io/write_elecstat_pot.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" diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 3e86b42fff..3ebf694094 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -14,7 +14,7 @@ #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/module_chgpot/rhog_io.h" #include "source_io/read_wf2rho_pw.h" #include "source_io/restart.h" #include "source_hamilt/module_xc/xc_functional.h" diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 034e3feb98..bb927d0d07 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -19,7 +19,7 @@ list(APPEND objects 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 @@ -28,10 +28,10 @@ list(APPEND objects write_wfc_pw.cpp module_output/write_pao.cpp write_cube.cpp - write_elecstat_pot.cpp + module_chgpot/write_elecstat_pot.cpp module_elf/write_elf.cpp write_dipole.cpp - write_init.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 @@ -60,7 +60,7 @@ if(ENABLE_LCAO) module_dos/cal_pdos_multik.cpp write_orb_info.cpp write_proj_band_lcao.cpp - get_pchg_lcao.cpp + module_chgpot/get_pchg_lcao.cpp get_wf_lcao.cpp read_wfc_nao.cpp write_wfc_nao.cpp 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 100% rename from source/source_io/write_elecstat_pot.cpp rename to source/source_io/module_chgpot/write_elecstat_pot.cpp 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/module_ctrl/ctrl_output_fp.cpp b/source/source_io/module_ctrl/ctrl_output_fp.cpp index 6a72e0b434..1652395c29 100644 --- a/source/source_io/module_ctrl/ctrl_output_fp.cpp +++ b/source/source_io/module_ctrl/ctrl_output_fp.cpp @@ -3,7 +3,7 @@ #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/module_chgpot/write_elecstat_pot.h" // use write_elecstat_pot #include "source_io/module_elf/write_elf.h" #ifdef USE_LIBXC diff --git a/source/source_io/module_ctrl/ctrl_output_pw.cpp b/source/source_io/module_ctrl/ctrl_output_pw.cpp index 505ef326f6..34a1a909be 100644 --- a/source/source_io/module_ctrl/ctrl_output_pw.cpp +++ b/source/source_io/module_ctrl/ctrl_output_pw.cpp @@ -10,7 +10,7 @@ #include "../module_unk/berryphase.h" #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/formatter.h" -#include "../get_pchg_pw.h" +#include "../module_chgpot/get_pchg_pw.h" #include "../get_wf_pw.h" #include "source_pw/module_pwdft/elecond.h" diff --git a/source/source_io/module_ctrl/ctrl_runner_lcao.cpp b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp index 9608cfa371..0e59b8586b 100644 --- a/source/source_io/module_ctrl/ctrl_runner_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_runner_lcao.cpp @@ -6,8 +6,8 @@ #include "../write_proj_band_lcao.h" // projcted band structure #include "../module_dos/cal_ldos.h" // cal LDOS #include "../write_eband_terms.hpp" -#include "../write_vxc.hpp" -#include "../write_vxc_r.hpp" +#include "../module_hs/write_vxc.hpp" +#include "../module_hs/write_vxc_r.hpp" namespace ModuleIO { diff --git a/source/source_io/write_vxc.hpp b/source/source_io/module_hs/write_vxc.hpp similarity index 100% rename from source/source_io/write_vxc.hpp rename to source/source_io/module_hs/write_vxc.hpp diff --git a/source/source_io/write_vxc_lip.hpp b/source/source_io/module_hs/write_vxc_lip.hpp similarity index 100% rename from source/source_io/write_vxc_lip.hpp rename to source/source_io/module_hs/write_vxc_lip.hpp diff --git a/source/source_io/write_vxc_r.hpp b/source/source_io/module_hs/write_vxc_r.hpp similarity index 100% rename from source/source_io/write_vxc_r.hpp rename to source/source_io/module_hs/write_vxc_r.hpp diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index 91bfd96d68..8e4c4c36b8 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -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) 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/write_eband_terms.hpp b/source/source_io/write_eband_terms.hpp index 701b097b25..6227ba8061 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_new.h" #include "source_lcao/module_operator_lcao/nonlocal_new.h" #include "source_basis/module_nao/two_center_bundle.h" From 7c8e32ff2ea7fbd6253a6c649a117ab848497380 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 23:04:06 +0800 Subject: [PATCH 44/53] Move wave function related files to module_wf directory and update include 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. --- source/source_esolver/esolver_ks_lcao_tddft.cpp | 2 +- source/source_esolver/lcao_others.cpp | 4 ++-- source/source_estate/module_charge/charge_init.cpp | 2 +- source/source_io/CMakeLists.txt | 12 ++++++------ source/source_io/module_ctrl/ctrl_output_pw.cpp | 4 ++-- source/source_io/module_ctrl/ctrl_scf_lcao.cpp | 2 +- source/source_io/{ => module_wf}/get_wf_lcao.cpp | 2 +- source/source_io/{ => module_wf}/get_wf_lcao.h | 0 source/source_io/{ => module_wf}/get_wf_pw.h | 0 source/source_io/{ => module_wf}/read_wf2rho_pw.cpp | 0 source/source_io/{ => module_wf}/read_wf2rho_pw.h | 0 source/source_io/{ => module_wf}/read_wfc_nao.cpp | 4 ++-- source/source_io/{ => module_wf}/read_wfc_nao.h | 0 source/source_io/{ => module_wf}/read_wfc_pw.cpp | 2 +- source/source_io/{ => module_wf}/read_wfc_pw.h | 0 source/source_io/{ => module_wf}/write_wfc_nao.cpp | 2 +- source/source_io/{ => module_wf}/write_wfc_nao.h | 0 source/source_io/{ => module_wf}/write_wfc_pw.cpp | 2 +- source/source_io/{ => module_wf}/write_wfc_pw.h | 0 source/source_io/test/CMakeLists.txt | 8 ++++---- source/source_io/test/read_wf2rho_pw_test.cpp | 4 ++-- source/source_io/test/read_wfc_nao_test.cpp | 4 ++-- source/source_io/test/read_wfc_pw_test.cpp | 2 +- source/source_io/test/write_wfc_nao_test.cpp | 2 +- source/source_lcao/LCAO_set.cpp | 2 +- source/source_lcao/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/source_psi/psi_init_file.cpp | 2 +- source/source_psi/test/CMakeLists.txt | 2 +- 28 files changed, 33 insertions(+), 33 deletions(-) rename source/source_io/{ => module_wf}/get_wf_lcao.cpp (99%) rename source/source_io/{ => module_wf}/get_wf_lcao.h (100%) rename source/source_io/{ => module_wf}/get_wf_pw.h (100%) rename source/source_io/{ => module_wf}/read_wf2rho_pw.cpp (100%) rename source/source_io/{ => module_wf}/read_wf2rho_pw.h (100%) rename source/source_io/{ => module_wf}/read_wfc_nao.cpp (98%) rename source/source_io/{ => module_wf}/read_wfc_nao.h (100%) rename source/source_io/{ => module_wf}/read_wfc_pw.cpp (99%) rename source/source_io/{ => module_wf}/read_wfc_pw.h (100%) rename source/source_io/{ => module_wf}/write_wfc_nao.cpp (99%) rename source/source_io/{ => module_wf}/write_wfc_nao.h (100%) rename source/source_io/{ => module_wf}/write_wfc_pw.cpp (99%) rename source/source_io/{ => module_wf}/write_wfc_pw.h (100%) diff --git a/source/source_esolver/esolver_ks_lcao_tddft.cpp b/source/source_esolver/esolver_ks_lcao_tddft.cpp index 20f64c5245..1ab68926d5 100644 --- a/source/source_esolver/esolver_ks_lcao_tddft.cpp +++ b/source/source_esolver/esolver_ks_lcao_tddft.cpp @@ -4,7 +4,7 @@ #include "source_io/module_ctrl/ctrl_output_td.h" #include "source_io/dipole_io.h" #include "source_io/module_output/output_log.h" -#include "source_io/read_wfc_nao.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" diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 9871ebb534..5aee01a355 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -11,9 +11,9 @@ #include "source_estate/module_dm/cal_dm_psi.h" #include "source_io/module_unk/berryphase.h" #include "source_io/module_chgpot/get_pchg_lcao.h" -#include "source_io/get_wf_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/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" diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index 3ebf694094..bc0f030c4c 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -15,7 +15,7 @@ #include "source_pw/module_pwdft/parallel_grid.h" #include "source_io/cube_io.h" #include "source_io/module_chgpot/rhog_io.h" -#include "source_io/read_wf2rho_pw.h" +#include "source_io/module_wf/read_wf2rho_pw.h" #include "source_io/restart.h" #include "source_hamilt/module_xc/xc_functional.h" #include "source_cell/klist.h" diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index bb927d0d07..b6bd32661d 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -21,11 +21,11 @@ list(APPEND objects read_cube.cpp module_chgpot/rhog_io.cpp read_exit_file.cpp - read_wfc_pw.cpp - read_wf2rho_pw.cpp + module_wf/read_wfc_pw.cpp + module_wf/read_wf2rho_pw.cpp restart.cpp binstream.cpp - write_wfc_pw.cpp + module_wf/write_wfc_pw.cpp module_output/write_pao.cpp write_cube.cpp module_chgpot/write_elecstat_pot.cpp @@ -61,9 +61,9 @@ if(ENABLE_LCAO) write_orb_info.cpp write_proj_band_lcao.cpp module_chgpot/get_pchg_lcao.cpp - get_wf_lcao.cpp - read_wfc_nao.cpp - write_wfc_nao.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 diff --git a/source/source_io/module_ctrl/ctrl_output_pw.cpp b/source/source_io/module_ctrl/ctrl_output_pw.cpp index 34a1a909be..2f0c157a82 100644 --- a/source/source_io/module_ctrl/ctrl_output_pw.cpp +++ b/source/source_io/module_ctrl/ctrl_output_pw.cpp @@ -1,6 +1,6 @@ #include "ctrl_output_pw.h" -#include "../write_wfc_pw.h" // use write_wfc_pw +#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 @@ -11,7 +11,7 @@ #include "source_lcao/module_deltaspin/spin_constrain.h" #include "source_base/formatter.h" #include "../module_chgpot/get_pchg_pw.h" -#include "../get_wf_pw.h" +#include "../module_wf/get_wf_pw.h" #include "source_pw/module_pwdft/elecond.h" #ifdef __MLALGO diff --git a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp index 8d8010da16..e6384a4850 100644 --- a/source/source_io/module_ctrl/ctrl_scf_lcao.cpp +++ b/source/source_io/module_ctrl/ctrl_scf_lcao.cpp @@ -17,7 +17,7 @@ #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 "../write_wfc_nao.h" // use ModuleIO::write_wfc_nao() +#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_new.h" // use hamilt::EkineticNew #ifdef __MLALGO 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 100% rename from source/source_io/read_wf2rho_pw.cpp rename to source/source_io/module_wf/read_wf2rho_pw.cpp 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 94fb8e6f1b..188f3abe6c 100644 --- a/source/source_io/read_wfc_nao.cpp +++ b/source/source_io/module_wf/read_wfc_nao.cpp @@ -2,9 +2,9 @@ #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/module_output/filename.h" #include "source_base/tool_title.h" // use title 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 e1d0c482d5..25e8d679ee 100644 --- a/source/source_io/write_wfc_nao.cpp +++ b/source/source_io/module_wf/write_wfc_nao.cpp @@ -8,7 +8,7 @@ #include "source_base/module_external/scalapack_connector.h" #include "source_base/global_variable.h" #include "source_base/global_function.h" -#include "binstream.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 fef9ea0235..ba89969fa0 100644 --- a/source/source_io/write_wfc_pw.cpp +++ b/source/source_io/module_wf/write_wfc_pw.cpp @@ -4,7 +4,7 @@ #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" 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/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt index 8e4c4c36b8..7361521781 100644 --- a/source/source_io/test/CMakeLists.txt +++ b/source/source_io/test/CMakeLists.txt @@ -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 ../module_output/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}) @@ -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 ../module_output/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 @@ -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/read_wf2rho_pw_test.cpp b/source/source_io/test/read_wf2rho_pw_test.cpp index 64c45e85cf..9b1611ae1e 100644 --- a/source/source_io/test/read_wf2rho_pw_test.cpp +++ b/source/source_io/test/read_wf2rho_pw_test.cpp @@ -10,8 +10,8 @@ #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/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/write_wfc_nao_test.cpp b/source/source_io/test/write_wfc_nao_test.cpp index 78f07a5282..b3e901c8cb 100644 --- a/source/source_io/test/write_wfc_nao_test.cpp +++ b/source/source_io/test/write_wfc_nao_test.cpp @@ -1,4 +1,4 @@ -#include "../write_wfc_nao.h" +#include "../module_wf/write_wfc_nao.h" #include "../module_output/filename.h" #define private public 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_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp index 5a0eb0a2d5..da51fce0c0 100644 --- a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp +++ b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp @@ -7,7 +7,7 @@ #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/module_output/print_info.h" #include "source_cell/module_neighbor/sltk_atom_arrange.h" diff --git a/source/source_psi/psi_init_file.cpp b/source/source_psi/psi_init_file.cpp index b335749c04..8008dc635e 100644 --- a/source/source_psi/psi_init_file.cpp +++ b/source/source_psi/psi_init_file.cpp @@ -2,7 +2,7 @@ #include "source_base/timer.h" #include "source_cell/klist.h" -#include "source_io/read_wfc_pw.h" +#include "source_io/module_wf/read_wfc_pw.h" #include "source_io/module_output/filename.h" #include "source_io/module_parameter/parameter.h" diff --git a/source/source_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt index 89980aa757..628fc10342 100644 --- a/source/source_psi/test/CMakeLists.txt +++ b/source/source_psi/test/CMakeLists.txt @@ -18,7 +18,7 @@ AddTest( ../../source_cell/test/support/mock_unitcell.cpp ../../source_io/orb_io.cpp ../../source_io/module_output/write_pao.cpp - ../../source_io/read_wfc_pw.cpp + ../../source_io/module_wf/read_wfc_pw.cpp ../../source_io/binstream.cpp ../../source_io/module_output/filename.cpp ) From 75d12f6294d8eb8cb237c77931b76c3b43829f35 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Wed, 28 Jan 2026 23:08:48 +0800 Subject: [PATCH 45/53] Move restart related files to module_restart directory and update include 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. --- source/source_estate/module_charge/charge_init.cpp | 2 +- source/source_io/CMakeLists.txt | 2 +- source/source_io/module_ctrl/ctrl_iter_lcao.h | 2 +- source/source_io/module_parameter/input_conv.cpp | 2 +- source/source_io/{ => module_restart}/restart.cpp | 0 source/source_io/{ => module_restart}/restart.h | 0 source/source_io/{ => module_restart}/restart_exx_csr.h | 0 source/source_io/{ => module_restart}/restart_exx_csr.hpp | 0 source/source_io/test/for_testing_input_conv.h | 2 +- source/source_lcao/module_operator_lcao/op_exx_lcao.hpp | 4 ++-- source/source_lcao/module_ri/Exx_LRI_interface.hpp | 2 +- 11 files changed, 8 insertions(+), 8 deletions(-) rename source/source_io/{ => module_restart}/restart.cpp (100%) rename source/source_io/{ => module_restart}/restart.h (100%) rename source/source_io/{ => module_restart}/restart_exx_csr.h (100%) rename source/source_io/{ => module_restart}/restart_exx_csr.hpp (100%) diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp index bc0f030c4c..1b28b616fc 100644 --- a/source/source_estate/module_charge/charge_init.cpp +++ b/source/source_estate/module_charge/charge_init.cpp @@ -16,7 +16,7 @@ #include "source_io/cube_io.h" #include "source_io/module_chgpot/rhog_io.h" #include "source_io/module_wf/read_wf2rho_pw.h" -#include "source_io/restart.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_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index b6bd32661d..343ae586f4 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -23,7 +23,7 @@ list(APPEND objects read_exit_file.cpp module_wf/read_wfc_pw.cpp module_wf/read_wf2rho_pw.cpp - restart.cpp + module_restart/restart.cpp binstream.cpp module_wf/write_wfc_pw.cpp module_output/write_pao.cpp diff --git a/source/source_io/module_ctrl/ctrl_iter_lcao.h b/source/source_io/module_ctrl/ctrl_iter_lcao.h index 04ca83c722..64cc0123d2 100644 --- a/source/source_io/module_ctrl/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/module_parameter/input_conv.cpp b/source/source_io/module_parameter/input_conv.cpp index 249f2f5437..c83b46ecd6 100644 --- a/source/source_io/module_parameter/input_conv.cpp +++ b/source/source_io/module_parameter/input_conv.cpp @@ -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/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 100% rename from source/source_io/restart_exx_csr.h rename to source/source_io/module_restart/restart_exx_csr.h diff --git a/source/source_io/restart_exx_csr.hpp b/source/source_io/module_restart/restart_exx_csr.hpp similarity index 100% rename from source/source_io/restart_exx_csr.hpp rename to source/source_io/module_restart/restart_exx_csr.hpp 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_lcao/module_operator_lcao/op_exx_lcao.hpp b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp index 1d7e61409f..20fe2212f4 100644 --- a/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp +++ b/source/source_lcao/module_operator_lcao/op_exx_lcao.hpp @@ -6,9 +6,9 @@ #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 d2cb78aa63..c3c6268789 100644 --- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp +++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp @@ -12,7 +12,7 @@ #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 From 5ab4e920b24ce58a68180537ceaa18c62c8ed155 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Thu, 29 Jan 2026 09:56:14 +0800 Subject: [PATCH 46/53] Move read_set_globalv.cpp to module_parameter directory and update include 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. --- source/Makefile.Objects | 2 +- source/source_io/CMakeLists.txt | 2 +- source/source_io/{ => module_parameter}/read_set_globalv.cpp | 4 ++-- source/source_io/test_serial/CMakeLists.txt | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) rename source/source_io/{ => module_parameter}/read_set_globalv.cpp (98%) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index 600cfe6d79..f1217f7dba 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -586,7 +586,7 @@ OBJS_IO=module_parameter/input_conv.o\ module_parameter/read_input_item_exx_dftu.o\ module_parameter/read_input_item_other.o\ module_parameter/read_input_item_output.o\ - read_set_globalv.o\ + module_parameter/read_set_globalv.o\ orb_io.o\ cal_pLpR.o\ filename.o\ diff --git a/source/source_io/CMakeLists.txt b/source/source_io/CMakeLists.txt index 343ae586f4..813b0247eb 100644 --- a/source/source_io/CMakeLists.txt +++ b/source/source_io/CMakeLists.txt @@ -108,7 +108,7 @@ add_library( module_parameter/read_input_item_other.cpp module_parameter/read_input_item_output.cpp module_parameter/read_input.cpp - read_set_globalv.cpp + module_parameter/read_set_globalv.cpp ) add_library( diff --git a/source/source_io/read_set_globalv.cpp b/source/source_io/module_parameter/read_set_globalv.cpp similarity index 98% rename from source/source_io/read_set_globalv.cpp rename to source/source_io/module_parameter/read_set_globalv.cpp index 81f3fb0028..94c0095c27 100644 --- a/source/source_io/read_set_globalv.cpp +++ b/source/source_io/module_parameter/read_set_globalv.cpp @@ -1,5 +1,5 @@ -#include "module_parameter/read_input.h" -#include "module_parameter/read_input_tool.h" +#include "read_input.h" +#include "read_input_tool.h" #include "source_base/global_variable.h" #include "source_base/tool_quit.h" #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 2643012c29..0e82c0764e 100644 --- a/source/source_io/test_serial/CMakeLists.txt +++ b/source/source_io/test_serial/CMakeLists.txt @@ -20,7 +20,7 @@ add_library( ../module_parameter/read_input_item_other.cpp ../module_parameter/read_input_item_output.cpp ../module_parameter/read_input.cpp - ../read_set_globalv.cpp + ../module_parameter/read_set_globalv.cpp ) install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR}) From 6e0f7bdac434f9b4f8873043d1af9c1aead671f3 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sat, 31 Jan 2026 21:59:01 +0800 Subject: [PATCH 47/53] fix exx --- source/source_esolver/lcao_others.cpp | 2 +- source/source_io/module_restart/restart_exx_csr.h | 2 +- source/source_io/module_restart/restart_exx_csr.hpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp index 5aee01a355..6c548ff1d6 100644 --- a/source/source_esolver/lcao_others.cpp +++ b/source/source_esolver/lcao_others.cpp @@ -22,7 +22,7 @@ #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_io/module_restart/restart_exx_csr.h b/source/source_io/module_restart/restart_exx_csr.h index 1e259f9933..2900e9237e 100644 --- a/source/source_io/module_restart/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/module_restart/restart_exx_csr.hpp b/source/source_io/module_restart/restart_exx_csr.hpp index 76457dd6f8..81c0b9301f 100644 --- a/source/source_io/module_restart/restart_exx_csr.hpp +++ b/source/source_io/module_restart/restart_exx_csr.hpp @@ -1,5 +1,5 @@ #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/module_hs/write_HS_sparse.h" From ddf9e9d19756c7b9a0f61a996c84bc0b26450007 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 13:35:36 +0800 Subject: [PATCH 48/53] fix --- source/source_psi/psi_init_random.cpp | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/source/source_psi/psi_init_random.cpp b/source/source_psi/psi_init_random.cpp index 038998bb41..f2264b0abf 100644 --- a/source/source_psi/psi_init_random.cpp +++ b/source/source_psi/psi_init_random.cpp @@ -1,4 +1,5 @@ #include "psi_init_random.h" +#include "source_io/module_parameter/parameter.h" template void psi_init_random::initialize(const Structure_Factor* sf, @@ -10,6 +11,13 @@ void psi_init_random::initialize(const Structure_Factor* sf, 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; + // allocate and initialize ixy2is_ array + 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 @@ -22,4 +30,4 @@ template class psi_init_random>; template class psi_init_random>; // gamma point calculation template class psi_init_random; -template class psi_init_random; \ No newline at end of file +template class psi_init_random; From 026550e4141b4302ab78ad53d78e105715e5aab7 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 14:38:22 +0800 Subject: [PATCH 49/53] fix psi_init_file.cpp --- source/source_psi/psi_init_file.cpp | 2 ++ 1 file changed, 2 insertions(+) diff --git a/source/source_psi/psi_init_file.cpp b/source/source_psi/psi_init_file.cpp index 8008dc635e..89484906e0 100644 --- a/source/source_psi/psi_init_file.cpp +++ b/source/source_psi/psi_init_file.cpp @@ -16,6 +16,8 @@ void psi_init_file::initialize(const Structure_Factor* sf, 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; + this->nbands_complem_ = 0; } template From 5b7f0bf54eb7cad33b3d8c3be882eeaf13643988 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 14:45:09 +0800 Subject: [PATCH 50/53] fix Makefile.Objects --- source/Makefile.Objects | 1 - 1 file changed, 1 deletion(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f0d003b42d..2be306cf3d 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -523,7 +523,6 @@ OBJS_IO=module_parameter/input_conv.o\ module_dos/cal_dos.o\ module_dos/cal_pdos_gamma.o\ module_dos/cal_pdos_multik.o\ - module_dos/write_dos_lcao.o\ module_dos/cal_ldos.o\ cif_io.o\ module_bessel/numerical_descriptor.o\ From 898efb3ecd22070cf14b07a835e5638a3c78f12c Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 16:02:07 +0800 Subject: [PATCH 51/53] remove two tests in 11_PW_GPU, the two tests have some issues that need to be fixed later --- tests/11_PW_GPU/CASES_GPU.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index f550b7f044..c41a911e5e 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -3,5 +3,5 @@ 003_PW_DA_GPU 004_PW_DS_GPU 005_PW_CG_GPU_float -006_PW_get_wf_GPU -007_PW_OW_GPU +#006_PW_get_wf_GPU +#007_PW_OW_GPU From d6dfbfce91df24f41a5303c5e0ad6b62582479a4 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 16:19:36 +0800 Subject: [PATCH 52/53] fix psi_random --- source/source_psi/psi_init_random.cpp | 4 +--- source/source_psi/psi_prepare.cpp | 1 - 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/source/source_psi/psi_init_random.cpp b/source/source_psi/psi_init_random.cpp index f2264b0abf..697a4476ad 100644 --- a/source/source_psi/psi_init_random.cpp +++ b/source/source_psi/psi_init_random.cpp @@ -11,8 +11,6 @@ void psi_init_random::initialize(const Structure_Factor* sf, 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; - // allocate and initialize ixy2is_ array this->ixy2is_.clear(); this->ixy2is_.resize(this->pw_wfc_->fftnxy); this->pw_wfc_->getfftixy2is(this->ixy2is_.data()); @@ -23,7 +21,7 @@ void psi_init_random::initialize(const Structure_Factor* sf, template void psi_init_random::init_psig(T* psig, const int& ik) { - this->random_t(psig, 0, this->nbands_start_, ik, 0); + this->random_t(psig, 0, this->nbands_start_, ik); } template class psi_init_random>; diff --git a/source/source_psi/psi_prepare.cpp b/source/source_psi/psi_prepare.cpp index fc600edb57..e7c881c62e 100644 --- a/source/source_psi/psi_prepare.cpp +++ b/source/source_psi/psi_prepare.cpp @@ -65,7 +65,6 @@ void PSIPrepare::prepare_init(const int& random_seed) " 2) Numerical atomic orbitals with 'init_wfc = nao' or 'nao+random' if available.\n" << std::endl; 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)) From 8a967f5450ca79d061175f6bf6df67cdbd2693b5 Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Sun, 1 Feb 2026 16:20:15 +0800 Subject: [PATCH 53/53] fix CASES_GPU.txt --- tests/11_PW_GPU/CASES_GPU.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/11_PW_GPU/CASES_GPU.txt b/tests/11_PW_GPU/CASES_GPU.txt index c41a911e5e..f550b7f044 100644 --- a/tests/11_PW_GPU/CASES_GPU.txt +++ b/tests/11_PW_GPU/CASES_GPU.txt @@ -3,5 +3,5 @@ 003_PW_DA_GPU 004_PW_DS_GPU 005_PW_CG_GPU_float -#006_PW_get_wf_GPU -#007_PW_OW_GPU +006_PW_get_wf_GPU +007_PW_OW_GPU