seperate out set_matrix_grid.cpp

source/Makefile.Objects

@@ -247,6 +247,7 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_ks_lcao_tddft.o\
       dpks_cal_e_delta_band.cpp.o\
       dftu_cal_occup_m.o\
+      set_matrix_grid.o\
       io_npz.o\
 
 OBJS_GINT=gint.o\

source/module_esolver/CMakeLists.txt

@@ -19,6 +19,7 @@ if(ENABLE_LCAO)
       esolver_ks_lcao_tddft.cpp
       dpks_cal_e_delta_band.cpp
       io_npz.cpp
+      set_matrix_grid.cpp
       dftu_cal_occup_m.cpp
   )
 endif()

source/module_esolver/set_matrix_grid.cpp

@@ -0,0 +1,121 @@
+#include "esolver_ks_lcao.h"
+
+/*
+#include "module_elecstate/module_charge/symmetry_rho.h"
+#include "module_esolver/esolver_ks_lcao.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
+#include "module_hamilt_lcao/module_dftu/dftu.h"
+#include "module_hamilt_pw/hamilt_pwdft/global.h"
+//
+#include "module_base/timer.h"
+#include "module_cell/module_neighbor/sltk_atom_arrange.h"
+#include "module_cell/module_neighbor/sltk_grid_driver.h"
+#include "module_io/berryphase.h"
+#include "module_io/istate_charge.h"
+#include "module_io/istate_envelope.h"
+#include "module_io/to_wannier90_lcao.h"
+#include "module_io/to_wannier90_lcao_in_pw.h"
+#include "module_io/write_HS_R.h"
+#include "module_parameter/parameter.h"
+#ifdef __DEEPKS
+#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
+#endif
+#include "module_elecstate/elecstate_lcao.h"
+#include "module_elecstate/module_dm/cal_dm_psi.h"
+#include "module_hamilt_general/module_ewald/H_Ewald_pw.h"
+#include "module_hamilt_general/module_vdw/vdw.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h"
+#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
+#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
+#include "module_io/rho_io.h"
+#include "module_io/write_pot.h"
+#include "module_io/write_wfc_nao.h"
+#include "module_io/read_wfc_nao.h"
+#include "module_base/formatter.h"
+#ifdef __EXX
+#include "module_io/restart_exx_csr.h"
+#endif
+*/
+
+
+namespace ModuleESolver
+{
+
+template <typename TK, typename TR>
+void ESolver_KS_LCAO<TK, TR>::set_matrix_grid(Record_adj& ra)
+{
+    ModuleBase::TITLE("ESolver_KS_LCAO", "set_matrix_grid");
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
+
+    // (1) Find adjacent atoms for each atom.
+    GlobalV::SEARCH_RADIUS = atom_arrange::set_sr_NL(GlobalV::ofs_running,
+                                                     GlobalV::OUT_LEVEL,
+                                                     GlobalC::ORB.get_rcutmax_Phi(),
+                                                     GlobalC::ucell.infoNL.get_rcutmax_Beta(),
+                                                     GlobalV::GAMMA_ONLY_LOCAL);
+
+    atom_arrange::search(PARAM.inp.search_pbc,
+                         GlobalV::ofs_running,
+                         GlobalC::GridD,
+                         GlobalC::ucell,
+                         GlobalV::SEARCH_RADIUS,
+                         GlobalV::test_atom_input);
+
+    // ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running,"SEARCH ADJACENT
+    // ATOMS");
+
+    // (3) Periodic condition search for each grid.
+    double dr_uniform = 0.001;
+    std::vector<double> rcuts;
+    std::vector<std::vector<double>> psi_u;
+    std::vector<std::vector<double>> dpsi_u;
+    std::vector<std::vector<double>> d2psi_u;
+
+    Gint_Tools::init_orb(dr_uniform, rcuts, GlobalC::ucell, psi_u, dpsi_u, d2psi_u);
+
+    this->GridT.set_pbc_grid(this->pw_rho->nx,
+                             this->pw_rho->ny,
+                             this->pw_rho->nz,
+                             this->pw_big->bx,
+                             this->pw_big->by,
+                             this->pw_big->bz,
+                             this->pw_big->nbx,
+                             this->pw_big->nby,
+                             this->pw_big->nbz,
+                             this->pw_big->nbxx,
+                             this->pw_big->nbzp_start,
+                             this->pw_big->nbzp,
+                             this->pw_rho->ny,
+                             this->pw_rho->nplane,
+                             this->pw_rho->startz_current,
+                             GlobalC::ucell,
+                             dr_uniform,
+                             rcuts,
+                             psi_u,
+                             dpsi_u,
+                             d2psi_u,
+                             PARAM.inp.nstream);
+    psi_u.clear();
+    psi_u.shrink_to_fit();
+    dpsi_u.clear();
+    dpsi_u.shrink_to_fit();
+    d2psi_u.clear();
+    d2psi_u.shrink_to_fit();
+    // (2)For each atom, calculate the adjacent atoms in different cells
+    // and allocate the space for H(R) and S(R).
+    // If k point is used here, allocate HlocR after atom_arrange.
+    Parallel_Orbitals* pv = &this->ParaV;
+    ra.for_2d(*pv, GlobalV::GAMMA_ONLY_LOCAL);
+    if (!GlobalV::GAMMA_ONLY_LOCAL)
+    {
+        // need to first calculae lgd.
+        // using GridT.init.
+        this->GridT.cal_nnrg(pv);
+    }
+
+    ModuleBase::timer::tick("ESolver_KS_LCAO", "set_matrix_grid");
+    return;
+}
+
+}