From b69c08538fa2cf11bb42b3d0e9a3c2b35fcae5af Mon Sep 17 00:00:00 2001 From: abacus_fixer Date: Fri, 23 Jan 2026 20:25:54 +0800 Subject: [PATCH 01/11] 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 02/11] 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 03/11] 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 04/11] 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 05/11] 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 06/11] 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 07/11] 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 08/11] 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 09/11] 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 10/11] 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 11/11] 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 {