Refactor: remove old gint module code (#6635)

* remove some old_gint code

* remove olg_gint code in cal_ldos.cpp

* remove old_gint in get_pchg_lcao

* remove old_gint code in veff_lcao

* remove old_gint in pulay_fs_gint

* remove old_gint in spar_dh

* remove old_gint in veff_lcao.h

* remove old_gint in rdmft_tools

* remove old_gint in operator_lr_hxc

* remove old_gint in module_lr

* remove old_gint in get_wf_lcao

* remove ifndef old_gint

* remove gk gg in ctrl_runner_lcao

* remove gg gk in ctrl_runner_lcao.h

* remove gk gt in ctrl_scf_lcao.cpp

* remove gk in ctrl_scf_lcao.h

* rm gk in get_pchg_lcao.cpp

* rm gk in get_pchg_lcao.h

* rm gk in get_wf_lcao.cpp

* rm gk in get_wf_lcao

* rm gk in esolver_ks_lcao.h

* rm gk in elecstate_lcao.h

* remove gint_k in output_mat_sparse.cpp

* rm gint_k in output_mat_sparse.h

* rm gint_k in write_eband_terms.hpp

* remove gint_k in write_HS_R.cpp

* rm gint_k in write_HS_R.h

* rm gint_k in write_vxc_r.hpp

* rm gint_k in get_wf_lcao.h

* rm gint in write_vxc.hpp

* remove old gint in FORCE.h

* delete grid_init.cpp

* rm old_gint in hamilt_lcao.cpp

* rm old_gint in hamilt_lcao.h

* rm old_gint in LCAO_domain.h

* rm old_gint in spar_dh.cpp

* rm olg gint in spar_dh.h

* rm old gint in rdmft.h

* rm old gint in rdmft.cpp

* rm old gint in rdmft_tools.h

* rm old gint in esolver_lrtd_lcao.h

* remove gint_template.h

* rm olg_gint in veff_lcao.h

* detele gint_move.hpp

* remove gint_gamma in get_pchg_lcao

* remove gk in get_wf_lcao.cpp

* rm grid_tech in elecstate_lcao.cpp

* remove grid technique in berryphase.cpp

* remove grid tech in berryphase.h

* remove grid tech in to_wannier90_lcao_in_pw.h

* rm grid tech in to_wannier90_lcao.h

* remove grid tech in unk_overlap_lcao.cpp

* remove grid tech in unk_overlap_lcao.h

* delete for_grid function in record_adj

* remove old_gint in operator_lr_hxc.h

* rm old_gint in hamilt_casida

* rm old_gint in hamilt_ulr.hpp

* rm old gint in lr_spectrum.h

* rm old gint in esolver_lrtd_lcao.cpp

* rm old gint in veff_lcao.h

* rm old gint in rdmft_pot.cpp

* rm old gint in rdmft_tools.h

* rm olg gint in veff_lcao.h

* add missing header

* rm olg gint in hamilt_lcao.cpp

* rm old gint in esolver_double_xc.cpp

* rm old gint in esolver_ks_lcao.cpp

* rm old gint in lcao_before_scf.cpp and lcao_others.cpp

* rm some comments

* rm old_gint in lcao_others.cpp

* rm some comments

* add missing header

* add missing header

* add missing header

* add missing header

* rm old gint in esolver_gets.cpp and lcao_after_scf.cpp

* add missing headers

* modify cmakelist

* remove old cuda code in gint module

* delete files of old gint module

* remove legacy code

* modify makefile

* remove legacy code

* move files from temp_gint to module_gint

* modify headers and makefile

* remove legacy code

* delete compilation option "OLD_GINT"

Author: dzzz2001

CMakeLists.txt

@@ -253,9 +253,6 @@ if(ENABLE_LCAO)
     add_compile_definitions(__PEXSI)
     set(CMAKE_CXX_STANDARD 14)
   endif()
-  if(OLD_GINT)
-    add_compile_definitions(__OLD_GINT)
-  endif()
 else()
   set(ENABLE_MLALGO OFF)
   set(ENABLE_LIBRI OFF)

source/Makefile.Objects

@@ -62,7 +62,6 @@ VPATH=./src_global:\
 ./source_lcao/module_deltaspin:\
 ./source_lcao/module_operator_lcao:\
 ./source_lcao/module_gint:\
-./source_lcao/module_gint/temp_gint:\
 ./source_relax:\
 ./source_hamilt/module_vdw:\
 ./source_io:\
@@ -282,32 +281,7 @@ OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_dm2rho.o\
       esolver_double_xc.o\
 
-OBJS_GINT=gint_old.o\
-      gint_gamma_env.o\
-      gint_gamma_vl.o\
-      gint_fvl_old.o\
-      gint_rho_old.o\
-      gint_tau_old.o\
-      gint_vl_old.o\
-      gint_k_env.o\
-      gint_k_sparse1.o\
-      gint_k_pvpr.o\
-      gint_k_pvdpr.o\
-      gint_tools.o\
-      grid_bigcell.o\
-      grid_meshball.o\
-      grid_meshcell.o\
-      grid_meshk.o\
-      grid_technique.o\
-      gint_force_cpu_interface.o\
-      gint_rho_cpu_interface.o\
-      gint_vl_cpu_interface.o\
-      cal_psir_ylm.o\
-      cal_dpsir_ylm.o\
-      cal_ddpsir_ylm.o\
-      mult_psi_dmr.o\
-      init_orb.o\
-      batch_biggrid.o\
+OBJS_GINT=batch_biggrid.o\
       big_grid.o\
       biggrid_info.o\
       divide_info.o\
@@ -655,7 +629,6 @@ OBJS_LCAO=evolve_elec.o\
       stress_tools.o\
       edm.o\
       pulay_fs_center2.o\
-	  grid_init.o\
       spar_dh.o\
       spar_exx.o\
       spar_hsr.o\

source/source_esolver/esolver_double_xc.cpp

@@ -51,8 +51,6 @@ void ESolver_DoubleXC<TK, TR>::before_all_runners(UnitCell& ucell, const Input_p
         this->pelec_base = new elecstate::ElecStateLCAO<TK>(&(this->chr_base), // use which parameter?
                                                        &(this->kv),
                                                        this->kv.get_nks(),
-                                                       &(this->GG),
-                                                       &(this->GK),
                                                        this->pw_rho,
                                                        this->pw_big);
     }    
@@ -145,8 +143,6 @@ void ESolver_DoubleXC<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         elecstate::DensityMatrix<TK, double>* DM = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec_base)->get_DM();
 
         this->p_hamilt_base = new hamilt::HamiltLCAO<TK, TR>(
-            PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
-            PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
             ucell,
             this->gd,
             &this->pv,

source/source_esolver/esolver_gets.cpp

@@ -53,8 +53,6 @@ void ESolver_GetS::before_all_runners(UnitCell& ucell, const Input_para& inp)
         this->pelec = new elecstate::ElecStateLCAO<std::complex<double>>(&(this->chr), // use which parameter?
                                                                          &(this->kv),
                                                                          this->kv.get_nks(),
-                                                                         nullptr, // mohan add 2024-04-01
-                                                                         nullptr, // mohan add 2024-04-01
                                                                          this->pw_rho,
                                                                          this->pw_big);
     }

source/source_esolver/esolver_ks_lcao.cpp

@@ -57,7 +57,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     {
         // TK stands for double and std::complex<double>?
         this->pelec = new elecstate::ElecStateLCAO<TK>(&(this->chr), &(this->kv),
-          this->kv.get_nks(), &(this->GG), &(this->GK), this->pw_rho, this->pw_big);
+          this->kv.get_nks(), this->pw_rho, this->pw_big);
     }
 
     // 3) read LCAO orbitals/projectors and construct the interpolation tables.
@@ -136,7 +136,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     // 16) init rdmft, added by jghan
     if (inp.rdmft == true)
     {
-        rdmft_solver.init(this->GG, this->GK, this->pv, ucell,
+        rdmft_solver.init(this->pv, ucell,
           this->gd, this->kv, *(this->pelec), this->orb_,
           two_center_bundle_, inp.dft_functional, inp.rdmft_power_alpha);
     }
@@ -198,8 +198,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         elecstate::DensityMatrix<TK, double>* DM = estate->get_DM();
 
         this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
-            PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
-            PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
             ucell, this->gd, &this->pv, this->pelec->pot, this->kv,
             two_center_bundle_, orb_, DM, this->deepks
 #ifdef __EXX
@@ -371,7 +369,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
 	ModuleIO::ctrl_runner_lcao<TK, TR>(ucell,
 		  PARAM.inp, this->kv, estate, this->pv, this->Pgrid, 
 		  this->gd, this->psi, this->chr, hamilt_lcao,
-          this->two_center_bundle_, this->GG, this->GK,
+          this->two_center_bundle_,
           this->orb_, this->pw_rho, this->pw_rhod,
           this->sf, this->locpp.vloc, this->exx_nao, this->solvent);
 
@@ -639,9 +637,9 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
     ModuleIO::ctrl_scf_lcao<TK, TR>(ucell,
             PARAM.inp, this->kv, estate, this->pv,
             this->gd, this->psi, hamilt_lcao,
-            this->two_center_bundle_, this->GK,
+            this->two_center_bundle_,
             this->orb_, this->pw_wfc, this->pw_rho,
-            this->GridT, this->pw_big, this->sf,
+            this->pw_big, this->sf,
             this->rdmft_solver, this->deepks, this->exx_nao, 
             this->conv_esolver, this->scf_nmax_flag,
             istep);

source/source_esolver/esolver_ks_lcao.h

@@ -4,10 +4,8 @@
 #include "esolver_ks.h"
 #include "source_lcao/record_adj.h" // adjacent atoms
 #include "source_basis/module_nao/two_center_bundle.h" // nao basis
-#include "source_lcao/module_gint/gint_gamma.h" // gint for gamma-only k-points
-#include "source_lcao/module_gint/gint_k.h" // gint for multi k-points
-#include "source_lcao/module_gint/temp_gint/gint.h" // gint
-#include "source_lcao/module_gint/temp_gint/gint_info.h"
+#include "source_lcao/module_gint/gint.h" // gint
+#include "source_lcao/module_gint/gint_info.h"
 #include "source_lcao/setup_deepks.h" // for deepks, mohan add 20251008
 #include "source_lcao/setup_exx.h" // for exx, mohan add 20251008
 #include "source_lcao/module_rdmft/rdmft.h" // rdmft
@@ -67,15 +65,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
     //! NAO orbitals: 2d block-cyclic distribution info
     Parallel_Orbitals pv;
 
-    //! Grid integration: used for k-point-dependent algorithm
-    Gint_k GK;
-
-    //! Grid integration: used for gamma only algorithms.
-    Gint_Gamma GG;
-
-    //! Grid integration: used to store some basic information
-    Grid_Technique GridT;
-
     //! GintInfo: used to store some basic infomation about module_gint
     std::unique_ptr<ModuleGint::GintInfo> gint_info_;
 
@@ -107,12 +96,7 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
     const Record_adj & get_RA() const { return RA; }
     const Grid_Driver & get_gd() const { return gd; }
     const Parallel_Orbitals & get_pv() const { return pv; }
-    const Gint_k & get_GK() const { return GK; }
-    const Gint_Gamma & get_GG() const { return GG; }
-    const Grid_Technique & get_GridT() const { return GridT; }
-  #ifndef __OLD_GINT
     const std::unique_ptr<ModuleGint::GintInfo> & get_gint_info() const { return gint_info_; }
-  #endif
     const TwoCenterBundle & get_two_center_bundle() const { return two_center_bundle_; }
     const rdmft::RDMFT<TK, TR> & get_rdmft_solver() const { return rdmft_solver; }
     const LCAO_Orbitals & get_orb() const { return orb_; }

source/source_esolver/lcao_others.cpp

@@ -175,8 +175,6 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     {
         elecstate::DensityMatrix<TK, double>* DM = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
         this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
-            PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
-            PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
             ucell,
             this->gd,
             &this->pv,
@@ -235,8 +233,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         Get_pchg_lcao get_pchg(this->psi, &(this->pv));
         if (PARAM.globalv.gamma_only_local)
         {
-            get_pchg.begin(this->GG,
-                           this->chr.rho,
+            get_pchg.begin(this->chr.rho,
                            this->pelec->wg,
                            this->pelec->eferm.get_all_ef(),
                            this->pw_rhod->nrxx,
@@ -253,8 +250,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         }
         else
         {
-            get_pchg.begin(this->GK,
-                           this->chr.rho,
+            get_pchg.begin(this->chr.rho,
                            this->chr.rhog,
                            this->pelec->wg,
                            this->pelec->eferm.get_all_ef(),
@@ -286,7 +282,6 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
                          this->pw_wfc,
                          this->Pgrid,
                          this->pv,
-                         this->GG,
                          PARAM.inp.out_wfc_pw,
                          this->kv,
                          PARAM.inp.nelec,
@@ -305,7 +300,6 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
                          this->pw_wfc,
                          this->Pgrid,
                          this->pv,
-                         this->GK,
                          PARAM.inp.out_wfc_pw,
                          this->kv,
                          PARAM.inp.nelec,

source/source_estate/elecstate_lcao.cpp

@@ -5,11 +5,10 @@
 #include "source_estate/module_dm/cal_dm_psi.h"
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
-#include "source_lcao/module_gint/grid_technique.h"
 #include "source_pw/module_pwdft/global.h"
 #include "source_io/module_parameter/parameter.h"
 
-#include "source_lcao/module_gint/temp_gint/gint_interface.h"
+#include "source_lcao/module_gint/gint_interface.h"
 
 #include <vector>
 
@@ -34,13 +33,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
     //------------------------------------------------------------
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
-#ifdef __OLD_GINT
-    this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
-    Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
-    this->gint_k->cal_gint(&inout);
-#else
     ModuleGint::cal_gint_rho(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->rho);
-#endif
 
     if (XC_Functional::get_ked_flag())
     {
@@ -71,13 +64,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
     //------------------------------------------------------------
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
 
-#ifdef __OLD_GINT 
-    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
-    Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
-    this->gint_gamma->cal_gint(&inout);
-#else
     ModuleGint::cal_gint_rho(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->rho);
-#endif
 
     if (XC_Functional::get_ked_flag())
     {
@@ -139,25 +126,14 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
     }
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
-#ifdef __OLD_GINT
-    this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
-    Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
-    this->gint_gamma->cal_gint(&inout);
-#else
     ModuleGint::cal_gint_rho(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->rho);
-#endif
     if (XC_Functional::get_ked_flag())
     {
         for (int is = 0; is < PARAM.inp.nspin; is++)
         {
             ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx);
         }
-#ifdef __OLD_GINT
-        Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau);
-        this->gint_gamma->cal_gint(&inout1);
-#else
         ModuleGint::cal_gint_tau(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->kin_r);
-#endif
     }
 
     this->charge->renormalize_rho();

source/source_estate/elecstate_lcao.h

@@ -3,8 +3,6 @@
 
 #include "elecstate.h"
 #include "source_estate/module_dm/density_matrix.h"
-#include "source_lcao/module_gint/gint_gamma.h"
-#include "source_lcao/module_gint/gint_k.h"
 
 #include <vector>
 
@@ -20,14 +18,10 @@ class ElecStateLCAO : public ElecState
     ElecStateLCAO(Charge* chg_in,
                   const K_Vectors* klist_in,
                   int nks_in,
-                  Gint_Gamma* gint_gamma_in, // mohan add 2024-04-01
-                  Gint_k* gint_k_in,         // mohan add 2024-04-01
                   ModulePW::PW_Basis* rhopw_in,
                   ModulePW::PW_Basis_Big* bigpw_in)
     {
         init_ks(chg_in, klist_in, nks_in, rhopw_in, bigpw_in);
-        this->gint_gamma = gint_gamma_in; // mohan add 2024-04-01
-        this->gint_k = gint_k_in;         // mohan add 2024-04-01
         this->classname = "ElecStateLCAO";
     }
 
@@ -85,8 +79,6 @@ class ElecStateLCAO : public ElecState
     // calcualte rho for each k
     // void rhoBandK(const psi::Psi<std::complex<double>>& psi);
 
-    Gint_Gamma* gint_gamma = nullptr; // mohan add 2024-04-01
-    Gint_k* gint_k = nullptr;         // mohan add 2024-04-01
 };
 
 template <typename TK>

source/source_estate/elecstate_lcao_cal_tau.cpp

@@ -1,5 +1,5 @@
 #include "elecstate_lcao.h"
-#include "source_lcao/module_gint/temp_gint/gint_interface.h"
+#include "source_lcao/module_gint/gint_interface.h"
 
 #include "source_base/timer.h"
 
@@ -16,12 +16,7 @@ void ElecStateLCAO<std::complex<double>>::cal_tau(const psi::Psi<std::complex<do
     {
         ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
     }
-#ifdef __OLD_GINT
-    Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
-    this->gint_k->cal_gint(&inout1);
-#else
     ModuleGint::cal_gint_tau(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->kin_r);
-#endif
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;
 }
@@ -36,12 +31,7 @@ void ElecStateLCAO<double>::cal_tau(const psi::Psi<double>& psi)
     {
         ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
     }
-#ifdef __OLD_GINT
-    Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
-    this->gint_gamma->cal_gint(&inout1);
-#else
     ModuleGint::cal_gint_tau(this->DM->get_DMR_vector(), PARAM.inp.nspin, this->charge->kin_r);
-#endif
 
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;