Refactor: delete unused code in src_ri ; remove GlobalC in `module_…

…ri`, `src_ri` (#2325)

* delete exx_lcao.cpp

* delete Exx_Abfs, Abfs, DM3, Htime, Order, Schwarz

* delete exx_abfs-parrellel*

* delete DM, cauchy, util, 4lcaos

* delete unused headers

* GlobalC::kv -> pointer in RPA_LRI

* GlobalC::kv -> pointer in Exx_LRI

* GlobalC::kv -> parameter in Exx_IO

* delete unused code in abfs headers

* delete test code for unused code

* GlobalC::kv, symm -> parameter in Exx_Lip, CCPK

* unix2dos

source/Makefile.Objects

@@ -401,33 +401,17 @@ OBJS_LCAO=DM_gamma.o\
       dm_2d.o\
       wavefunc_in_pw.o\
 
-OBJS_SRC_RI=abfs.o\
-      conv_coulomb_pot.o\
+OBJS_SRC_RI=conv_coulomb_pot.o\
       conv_coulomb_pot_k.o\
-      exx_abfs.o \
       exx_abfs-abfs_index.o \
-      exx_abfs-dm.o \
       exx_abfs-inverse_matrix_double.o \
       exx_abfs-jle.o \
       exx_abfs-io.o \
       exx_abfs-construct_orbs.o \
       exx_abfs-matrix_orbs11.o \
       exx_abfs-matrix_orbs21.o \
       exx_abfs-matrix_orbs22.o \
-      exx_abfs-matrix_lcaoslcaos_lcaoslcaos.o \
       exx_abfs-pca.o \
-      exx_abfs-parallel-communicate-function.o \
-      exx_abfs-parallel-communicate-dm3.o \
-      exx_abfs-parallel-communicate-dm3-allreduce.o \
-      exx_abfs-parallel-communicate-hexx.o \
-      exx_abfs-parallel-communicate-hexx-allreduce2.o \
-      exx_abfs-parallel-distribute-htime.o \
-      exx_abfs-parallel-distribute-kmeans.o \
-      exx_abfs-parallel-distribute-order.o \
-      exx_abfs-util.o \
-      exx_abfs-screen-schwarz.o \
-      exx_abfs-screen-cauchy.o \
-      exx_lcao.o \
       exx_opt_orb.o \
       exx_opt_orb-print.o \
       exx_lip.o\

source/module_esolver/Makefile.Objects

@@ -395,33 +395,17 @@ OBJS_LCAO=DM_gamma.o\
       dm_2d.o\
       wavefunc_in_pw.o\
 
-OBJS_SRC_RI=abfs.o\
-      conv_coulomb_pot.o\
+OBJS_SRC_RI=conv_coulomb_pot.o\
       conv_coulomb_pot_k.o\
-      exx_abfs.o \
       exx_abfs-abfs_index.o \
-      exx_abfs-dm.o \
       exx_abfs-inverse_matrix_double.o \
       exx_abfs-jle.o \
       exx_abfs-io.o \
       exx_abfs-construct_orbs.o \
       exx_abfs-matrix_orbs11.o \
       exx_abfs-matrix_orbs21.o \
       exx_abfs-matrix_orbs22.o \
-      exx_abfs-matrix_lcaoslcaos_lcaoslcaos.o \
       exx_abfs-pca.o \
-      exx_abfs-parallel-communicate-function.o \
-      exx_abfs-parallel-communicate-dm3.o \
-      exx_abfs-parallel-communicate-dm3-allreduce.o \
-      exx_abfs-parallel-communicate-hexx.o \
-      exx_abfs-parallel-communicate-hexx-allreduce2.o \
-      exx_abfs-parallel-distribute-htime.o \
-      exx_abfs-parallel-distribute-kmeans.o \
-      exx_abfs-parallel-distribute-order.o \
-      exx_abfs-util.o \
-      exx_abfs-screen-schwarz.o \
-      exx_abfs-screen-cauchy.o \
-      exx_lcao.o \
       exx_opt_orb.o \
       exx_opt_orb-print.o \
       exx_lip.o\

source/module_esolver/esolver_ks_lcao.cpp

@@ -139,9 +139,9 @@ void ESolver_KS_LCAO::Init(Input& inp, UnitCell& ucell)
 
             // GlobalC::exx_lcao.init();
             if (GlobalC::exx_info.info_ri.real_number)
-                GlobalC::exx_lri_double.init(MPI_COMM_WORLD);
+                GlobalC::exx_lri_double.init(MPI_COMM_WORLD, GlobalC::kv);
             else
-                GlobalC::exx_lri_complex.init(MPI_COMM_WORLD);
+                GlobalC::exx_lri_complex.init(MPI_COMM_WORLD, GlobalC::kv);
         }
     }
 #endif
@@ -1179,8 +1179,8 @@ void ESolver_KS_LCAO::afterscf(const int istep)
         // rpa_interface.rpa_exx_lcao().info.files_abfs = GlobalV::rpa_orbitals;
         // rpa_interface.out_for_RPA(*(this->LOWF.ParaV), *(this->psi), this->LOC, this->pelec);
         RPA_LRI<double> rpa_lri_double(GlobalC::exx_info.info_ri);
-        rpa_lri_double.cal_postSCF_exx(MPI_COMM_WORLD, this->LOC, *this->LOWF.ParaV);
-        rpa_lri_double.init(MPI_COMM_WORLD);
+        rpa_lri_double.cal_postSCF_exx(MPI_COMM_WORLD, GlobalC::kv, this->LOC, *this->LOWF.ParaV);
+        rpa_lri_double.init(MPI_COMM_WORLD, GlobalC::kv);
         rpa_lri_double.out_for_RPA(*(this->LOWF.ParaV), *(this->psi), this->LOC, this->pelec);
     }
 #endif

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -321,7 +321,7 @@ namespace ModuleESolver
 		{
 			//program should be stopped after this judgement
 			Exx_Opt_Orb exx_opt_orb;
-			exx_opt_orb.generate_matrix();
+			exx_opt_orb.generate_matrix(GlobalC::kv);
 			ModuleBase::timer::tick("ESolver_KS_LCAO", "beforescf");
 			return;
 		}

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.cpp

@@ -329,7 +329,6 @@ void LCAO_Hamilt::calculate_HSR_sparse(const int &current_spin, const double &sp
 #ifdef __MPI
     if( GlobalC::exx_info.info_global.cal_exx )
     {
-        //calculate_HR_exx_sparse(current_spin, sparse_threshold);
         if(GlobalC::exx_info.info_ri.real_number)
             this->calculate_HR_exx_sparse(current_spin, sparse_threshold, GlobalC::exx_lri_double.Hexxs);
         else
@@ -728,84 +727,6 @@ void LCAO_Hamilt::calculat_HR_dftu_soc_sparse(const int &current_spin, const dou
 
 }
 
-#ifdef __EXX
-// Peize Lin add 2021.11.16
-void LCAO_Hamilt::calculate_HR_exx_sparse(const int &current_spin, const double &sparse_threshold)
-{
-	ModuleBase::TITLE("LCAO_Hamilt","calculate_HR_exx_sparse");
-	ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse");
-
-	const Abfs::Vector3_Order<int> Rs_period(GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]);
-	if(Rs_period.x<=0 || Rs_period.y<=0 || Rs_period.z<=0)
-		throw std::invalid_argument("Rs_period = ("+ModuleBase::GlobalFunc::TO_STRING(Rs_period.x)+","+ModuleBase::GlobalFunc::TO_STRING(Rs_period.y)+","+ModuleBase::GlobalFunc::TO_STRING(Rs_period.z)+").\n"
-			+ModuleBase::GlobalFunc::TO_STRING(__FILE__)+" line "+ModuleBase::GlobalFunc::TO_STRING(__LINE__));
-	const std::vector<Abfs::Vector3_Order<int>> Rs = Abfs::get_Born_von_Karmen_boxes( Rs_period );
-
-	const int ik_begin = (GlobalV::NSPIN==2) ? (current_spin*GlobalC::kv.nks/2) : 0;
-	const int ik_end = (GlobalV::NSPIN==2) ? ((current_spin+1)*GlobalC::kv.nks/2) : GlobalC::kv.nks;
-	const double frac = (GlobalV::NSPIN==1) ? 0.5 : 1.0;                        // Peize Lin add 2022.07.09
-
-	for(const Abfs::Vector3_Order<int> &R : Rs)
-	{
-		ModuleBase::matrix HexxR;
-		for(int ik=ik_begin; ik<ik_end; ++ik)
-		{
-			ModuleBase::matrix HexxR_tmp;
-			if(GlobalV::GAMMA_ONLY_LOCAL)
-				HexxR_tmp = GlobalC::exx_info.info_global.hybrid_alpha
-					* GlobalC::exx_lcao.Hexx_para.HK_Gamma_m2D[ik]
-					* (GlobalC::kv.wk[ik] * frac);
-			else
-				HexxR_tmp = GlobalC::exx_info.info_global.hybrid_alpha
-					* (GlobalC::exx_lcao.Hexx_para.HK_K_m2D[ik]
-					* std::exp( ModuleBase::TWO_PI*ModuleBase::IMAG_UNIT * (GlobalC::kv.kvec_c[ik] * (R*GlobalC::ucell.latvec)) )).real()
-					* (GlobalC::kv.wk[ik] * frac);
-
-			if(HexxR.c)
-				HexxR += HexxR_tmp;
-			else
-				HexxR = std::move(HexxR_tmp);
-		}
-
-		for(int iwt1_local=0; iwt1_local<HexxR.nr; ++iwt1_local)
-		{
-			const int iwt1_global = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()
-				? this->LM->ParaV->MatrixInfo.col_set[iwt1_local]
-				: this->LM->ParaV->MatrixInfo.row_set[iwt1_local];
-			for(int iwt2_local=0; iwt2_local<HexxR.nc; ++iwt2_local)
-			{
-			    const int iwt2_global = ModuleBase::GlobalFunc::IS_COLUMN_MAJOR_KS_SOLVER()
-					? this->LM->ParaV->MatrixInfo.row_set[iwt2_local]
-					: this->LM->ParaV->MatrixInfo.col_set[iwt2_local];
-				if(std::abs(HexxR(iwt1_local,iwt2_local)) > sparse_threshold)
-				{
-					if(GlobalV::NSPIN==1 || GlobalV::NSPIN==2)
-					{
-						auto &HR_sparse_ptr = this->LM->HR_sparse[current_spin][R][iwt1_global];
-						auto &HR_sparse = HR_sparse_ptr[iwt2_global];
-						HR_sparse += HexxR(iwt1_local,iwt2_local);
-						if(std::abs(HR_sparse) < sparse_threshold)
-							HR_sparse_ptr.erase(iwt2_global);
-					}
-					else
-					{
-						auto &HR_sparse_ptr = this->LM->HR_soc_sparse[R][iwt1_global];
-						auto &HR_sparse = HR_sparse_ptr[iwt2_global];
-						HR_sparse += HexxR(iwt1_local,iwt2_local);
-						if(std::abs(HR_sparse) < sparse_threshold)
-							HR_sparse_ptr.erase(iwt2_global);
-					}
-				}
-			}
-		}
-	}
-
-    // In the future it should be changed to mpi communication, since some Hexx(R) of R in Rs may be zeros
-    this->LM->all_R_coor.insert(Rs.begin(),Rs.end());
-
-	ModuleBase::timer::tick("LCAO_Hamilt","calculate_HR_exx_sparse");
-}
-#endif // __EXX
 
 // in case there are elements smaller than the threshold
 void LCAO_Hamilt::clear_zero_elements(const int &current_spin, const double &sparse_threshold)

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_hamilt.h

@@ -28,7 +28,6 @@ class LCAO_Hamilt
     void calculate_STN_R_sparse_for_T(const double &sparse_threshold);
     void calculat_HR_dftu_sparse(const int &current_spin, const double &sparse_threshold);
     void calculat_HR_dftu_soc_sparse(const int &current_spin, const double &sparse_threshold);
-    void calculate_HR_exx_sparse(const int &current_spin, const double &sparse_threshold);
 #ifdef __EXX
     template<typename Tdata> void calculate_HR_exx_sparse(const int &current_spin, const double &sparse_threshold,
         const std::vector< std::map<int, std::map<std::pair<int,std::array<int,3>>, RI::Tensor<Tdata>>>> &Hexxs);

source/module_hamilt_lcao/hamilt_lcaodft/global_fp.cpp

@@ -6,7 +6,6 @@ namespace GlobalC
 Grid_Driver GridD(GlobalV::test_deconstructor, GlobalV::test_grid_driver,GlobalV::test_grid);
 
 #ifdef __EXX
-Exx_Lcao exx_lcao(GlobalC::exx_info.info_global); // Peize Lin add 2016-12-03
 Exx_LRI<double> exx_lri_double(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06
 Exx_LRI<std::complex<double>> exx_lri_complex(GlobalC::exx_info.info_ri); // Peize Lin add 2022-08-06
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/global_fp.h

@@ -11,15 +11,13 @@
 #include "module_basis/module_ao/ORB_read.h"
 #include "module_basis/module_ao/ORB_gen_tables.h"
 #ifdef __EXX
-#include "src_ri/exx_lcao.h"
 #include "module_ri/Exx_LRI.h"
 #endif
 
 namespace GlobalC
 {
 extern Grid_Driver GridD;
 #ifdef __EXX
-extern Exx_Lcao exx_lcao; // Peize Lin add 2016-12-03
 extern Exx_LRI<double> exx_lri_double; // Peize Lin add 2022-08-06
 extern Exx_LRI<std::complex<double>> exx_lri_complex; // Peize Lin add 2022-08-06
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.cpp

@@ -27,15 +27,17 @@ void OperatorEXX<OperatorLCAO<double>>::contributeHk(int ik)
     if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5)
     {
 		if(GlobalC::exx_info.info_ri.real_number)
-			RI_2D_Comm::add_Hexx(
-				ik,
+            RI_2D_Comm::add_Hexx(
+                GlobalC::kv,
+                ik,
 				GlobalC::exx_info.info_global.hybrid_alpha,
 				GlobalC::exx_lri_double.Hexxs,
 				*this->LM->ParaV,
 				*this->LM);
 		else
-			RI_2D_Comm::add_Hexx(
-				ik,
+            RI_2D_Comm::add_Hexx(
+                GlobalC::kv,
+                ik,
 				GlobalC::exx_info.info_global.hybrid_alpha,
 				GlobalC::exx_lri_complex.Hexxs,
 				*this->LM->ParaV,
@@ -52,15 +54,17 @@ void OperatorEXX<OperatorLCAO<std::complex<double>>>::contributeHk(int ik)
     if(XC_Functional::get_func_type()==4 || XC_Functional::get_func_type()==5)
     {
 		if(GlobalC::exx_info.info_ri.real_number)
-			RI_2D_Comm::add_Hexx(
-				ik,
+            RI_2D_Comm::add_Hexx(
+                GlobalC::kv,
+                ik,
 				GlobalC::exx_info.info_global.hybrid_alpha,
 				GlobalC::exx_lri_double.Hexxs,
 				*this->LM->ParaV,
 				*this->LM);
 		else
-			RI_2D_Comm::add_Hexx(
-				ik,
+            RI_2D_Comm::add_Hexx(
+                GlobalC::kv,
+                ik,
 				GlobalC::exx_info.info_global.hybrid_alpha,
 				GlobalC::exx_lri_complex.Hexxs,
 				*this->LM->ParaV,

source/module_ri/Exx_LRI.h

@@ -37,7 +37,7 @@ class Exx_LRI
 public:
 	Exx_LRI( const Exx_Info::Exx_Info_RI &info_in ) :info(info_in){}
 
-	void init(const MPI_Comm &mpi_comm_in);
+	void init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in);
 	void cal_exx_ions();
 	void cal_exx_elec(const Local_Orbital_Charge &loc, const Parallel_Orbitals &pv);
 	void cal_exx_force();
@@ -53,7 +53,8 @@ class Exx_LRI
 
 private:
 	const Exx_Info::Exx_Info_RI &info;
-	MPI_Comm mpi_comm;
+    MPI_Comm mpi_comm;
+    const K_Vectors *p_kv;
 
 	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> lcaos;
 	std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs;

source/module_ri/Exx_LRI.hpp

@@ -10,9 +10,9 @@
 #include "RI_2D_Comm.h"
 #include "RI_Util.h"
 #include "src_ri/exx_abfs-construct_orbs.h"
-#include "src_ri/exx_abfs-util.h"
 #include "src_ri/exx_abfs-io.h"
 #include "src_ri/conv_coulomb_pot_k.h"
+#include "src_ri/conv_coulomb_pot_k-template.h"
 #include "module_base/tool_title.h"
 #include "module_base/timer.h"
 #include "src_ri/serialization_cereal.h"
@@ -26,7 +26,7 @@
 #include <string>
 
 template<typename Tdata>
-void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in)
+void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in, const K_Vectors &kv_in)
 {
 	ModuleBase::TITLE("Exx_LRI","init");
 	ModuleBase::timer::tick("Exx_LRI", "init");
@@ -48,7 +48,8 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in)
 //	}
 
 
-	this->mpi_comm = mpi_comm_in;
+    this->mpi_comm = mpi_comm_in;
+    this->p_kv = &kv_in;
 
 	this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs( GlobalC::ORB, this->info.kmesh_times );
 
@@ -78,7 +79,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in)
 				throw std::domain_error(std::string(__FILE__)+" line "+std::to_string(__LINE__));	break;
 		}
 	};
-	this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times );
+	this->abfs_ccp = Conv_Coulomb_Pot_K::cal_orbs_ccp( this->abfs, info.ccp_type, get_ccp_parameter(), this->info.ccp_rmesh_times,  p_kv->nks );
 
 
 	for( size_t T=0; T!=this->abfs.size(); ++T )
@@ -112,7 +113,7 @@ void Exx_LRI<Tdata>::cal_exx_ions()
 		= {RI_Util::Vector3_to_array3(GlobalC::ucell.a1),
 		   RI_Util::Vector3_to_array3(GlobalC::ucell.a2),
 		   RI_Util::Vector3_to_array3(GlobalC::ucell.a3)};
-	const std::array<Tcell,Ndim> period = {GlobalC::kv.nmp[0], GlobalC::kv.nmp[1], GlobalC::kv.nmp[2]};
+	const std::array<Tcell,Ndim> period = {p_kv->nmp[0], p_kv->nmp[1], p_kv->nmp[2]};
 
 	this->exx_lri.set_parallel(this->mpi_comm, atoms_pos, latvec, period);
 
@@ -170,8 +171,8 @@ void Exx_LRI<Tdata>::cal_exx_elec(const Local_Orbital_Charge &loc, const Paralle
 
 	std::vector<std::map<TA,std::map<TAC,RI::Tensor<Tdata>>>> Ds =
 		GlobalV::GAMMA_ONLY_LOCAL
-		? RI_2D_Comm::split_m2D_ktoR<Tdata>(loc.dm_gamma, pv)
-		: RI_2D_Comm::split_m2D_ktoR<Tdata>(loc.dm_k, pv);
+		? RI_2D_Comm::split_m2D_ktoR<Tdata>(*p_kv, loc.dm_gamma, pv)
+		: RI_2D_Comm::split_m2D_ktoR<Tdata>(*p_kv, loc.dm_k, pv);
 
 	this->exx_lri.set_csm_threshold(this->info.cauchy_threshold);
 

source/module_ri/RI_2D_Comm.cpp

@@ -5,6 +5,7 @@
 
 #include "RI_2D_Comm.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
+#include "module_cell/klist.h"
 
 #include <string>
 #include <stdexcept>
@@ -60,11 +61,11 @@ auto RI_2D_Comm::get_2D_judge(const Parallel_Orbitals &pv)
 
 
 std::vector<int>
-RI_2D_Comm::get_ik_list(const int is_k)
+RI_2D_Comm::get_ik_list(const K_Vectors &kv, const int is_k)
 {
 	std::vector<int> ik_list;
-	for(int ik=0; ik<GlobalC::kv.nks; ++ik)
-		if(GlobalC::kv.isk[ik]==is_k)
+	for(int ik=0; ik<kv.nks; ++ik)
+		if(kv.isk[ik]==is_k)
 			ik_list.push_back(ik);
 	return ik_list;
 }