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abacus_fixer
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split force_stress_lcao.cpp (2/4): extract calForcePwPart to force_stress_lcao_pw.cpp; each TU instantiates Force_Stress_LCAO template class
1 parent 9c0f071 commit 00743ab

3 files changed

Lines changed: 74 additions & 38 deletions

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‎source/source_lcao/CMakeLists.txt‎

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@@ -36,6 +36,7 @@ if(ENABLE_LCAO)
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pulay_fs_center2.cpp
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force_stress_lcao.cpp
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force_stress_lcao_driver.cpp
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force_stress_lcao_pw.cpp
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force_lcao_gamma.cpp
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force_lcao_k.cpp
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stress_tools.cpp

‎source/source_lcao/force_stress_lcao.cpp‎

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#include "source_lcao/module_rt/force_rt_overlap.h"
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// local pseudopotential, ewald, core correction, scc terms in force
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template <typename T>
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void Force_Stress_LCAO<T>::calForcePwPart(UnitCell& ucell,
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ModuleBase::matrix& fvl_dvl,
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ModuleBase::matrix& fewalds,
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ModuleBase::matrix& fcc,
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ModuleBase::matrix& fscc,
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const double& etxc,
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const ModuleBase::matrix& vnew,
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const bool vnew_exist,
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const Charge* const chr,
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ModulePW::PW_Basis* rhopw,
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const pseudopot_cell_vl& locpp,
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const Structure_Factor& sf)
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{
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ModuleBase::TITLE("Force_Stress_LCAO", "calForcePwPart");
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#ifdef __CUDA
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if(PARAM.inp.device == "gpu")
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{
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Forces<double, base_device::DEVICE_GPU> f_pw(nat);
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f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
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f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf);
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f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
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f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
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}
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else
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#endif
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{
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Forces<double, base_device::DEVICE_CPU> f_pw(nat);
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f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
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f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf);
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f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
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f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
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}
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return;
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}
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// overlap, kinetic, nonlocal pseudopotential, Local potential terms in force and stress
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template <>
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void Force_Stress_LCAO<double>::integral_part(const bool isGammaOnly,

‎source/source_lcao/force_stress_lcao_pw.cpp‎

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#include "force_stress_lcao.h"
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#include "source_base/parallel_reduce.h"
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#include "source_lcao/module_dftu/dftu_lcao.h" //Quxin add for DFT+U on 20201029
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#include "source_lcao/module_dftu/dftu_force.h"
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#include "source_io/module_output/output_log.h"
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#include "source_io/module_parameter/parameter.h"
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// new
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#include "source_base/timer.h"
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#include "source_base/tool_quit.h"
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#include "source_cell/module_neighbor/sltk_grid_driver.h"
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#include "source_estate/elecstate_lcao.h"
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#include "source_estate/module_pot/h_tddft_pw.h" // Taoni add 2025-02-20
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#include "source_estate/module_pot/efield.h" // liuyu add 2022-05-18
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#include "source_estate/module_pot/gatefield.h" // liuyu add 2022-09-13
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#include "source_hamilt/module_surchem/surchem.h" //sunml add 2022-08-10
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#include "source_hamilt/module_vdw/vdw.h"
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#include "source_io/module_parameter/parameter.h"
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#ifdef __MLALGO
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#include "source_lcao/module_deepks/lcao_deepks.h" //caoyu add for deepks 2021-06-03
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#include "source_lcao/module_deepks/lcao_deepks_io.h" // mohan add 2024-07-22
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#include "source_lcao/module_deepks/deepks_force.h"
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#endif
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#include "source_lcao/module_dftu/dftu_lcao_op.h"
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#include "source_lcao/module_operator_lcao/dspin_lcao.h"
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#include "source_lcao/module_operator_lcao/nonlocal.h"
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#include "source_lcao/module_operator_lcao/ekinetic.h"
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#include "source_lcao/module_operator_lcao/overlap.h"
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#include "source_lcao/module_operator_lcao/td_pot_hybrid.h"
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#include "source_lcao/pulay_fs.h"
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#include "source_lcao/module_rt/force_rt_overlap.h"
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// local pseudopotential, ewald, core correction, scc terms in force
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template <typename T>
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void Force_Stress_LCAO<T>::calForcePwPart(UnitCell& ucell,
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ModuleBase::matrix& fvl_dvl,
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ModuleBase::matrix& fewalds,
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ModuleBase::matrix& fcc,
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ModuleBase::matrix& fscc,
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const double& etxc,
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const ModuleBase::matrix& vnew,
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const bool vnew_exist,
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const Charge* const chr,
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ModulePW::PW_Basis* rhopw,
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const pseudopot_cell_vl& locpp,
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const Structure_Factor& sf)
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{
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ModuleBase::TITLE("Force_Stress_LCAO", "calForcePwPart");
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#ifdef __CUDA
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if(PARAM.inp.device == "gpu")
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{
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Forces<double, base_device::DEVICE_GPU> f_pw(nat);
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f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
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f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf);
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f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
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f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
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}
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else
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#endif
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{
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Forces<double, base_device::DEVICE_CPU> f_pw(nat);
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f_pw.cal_force_loc(ucell, fvl_dvl, rhopw, locpp.vloc, chr);
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f_pw.cal_force_ew(ucell, fewalds, rhopw, &sf);
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f_pw.cal_force_cc(fcc, rhopw, chr, locpp.numeric, ucell);
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f_pw.cal_force_scc(fscc, rhopw, vnew, vnew_exist, locpp.numeric, ucell);
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}
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return;
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}
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template class Force_Stress_LCAO<double>;
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template class Force_Stress_LCAO<std::complex<double>>;

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