delete the test for exx in esolver_ks_lcao.cpp, after_scf(

JGHan7 · JGHan7 · commit dd78eef52c9b · 2024-10-27T22:24:47.000+08:00
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -736,4 +736,3 @@ OBJS_TENSOR=tensor.o\
 
 OBJS_RDMFT=rdmft.o\
         rdmft_tools.o\
-        rdmft_test.o\
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -1248,73 +1248,6 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)
     // rdmft, added by jghan, 2024-10-17
     if ( PARAM.inp.ab_initio_type == "rdmft" )
     {
-#ifdef __EXX
-        if( GlobalC::exx_info.info_global.cal_exx )
-        {
-            UnitCell* ucell = this->rdmft_solver.ucell;
-            bool exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1);
-
-            // get the current DM
-            elecstate::DensityMatrix<TK, double> DM_test(&this->pv, PARAM.inp.nspin, this->kv.kvec_d, this->rdmft_solver.nk_total);
-            elecstate::cal_dm_psi(&this->pv, this->pelec->wg, *(this->psi), DM_test);
-            DM_test.init_DMR(&GlobalC::GridD, &GlobalC::ucell);
-            DM_test.cal_DMR();
-            
-            std::vector< std::vector<TK> > DM_XC_test = DM_test.get_DMK_vector();
-            ModuleSymmetry::Symmetry_rotation symrot_exx;
-            if( exx_spacegroup_symmetry )
-            {
-                const std::array<int, 3> period = RI_Util::get_Born_vonKarmen_period(this->kv);
-                symrot_exx.find_irreducible_sector(ucell->symm, ucell->atoms, ucell->st,
-                        RI_Util::get_Born_von_Karmen_cells(period), period, ucell->lat);
-                symrot_exx.cal_Ms(this->kv, *ucell, this->pv);
-
-                // get DM_XC of all k points
-                DM_XC_test = symrot_exx.restore_dm(*this->rdmft_solver.kv, DM_XC_test, this->pv); // class vector could be auto resize()
-            }
-
-            std::vector< const std::vector<TK>* > DM_pointer(DM_XC_test.size());
-            for(int ik=0; ik<DM_XC_test.size(); ++ik) DM_pointer[ik] = &(DM_XC_test[ik]);
-
-            // convert format and update exx
-            if (GlobalC::exx_info.info_ri.real_number)
-            {
-                std::vector<std::map<int,std::map<std::pair<int,std::array<int,3>>,RI::Tensor<double>>>>
-                    Ds_d = std::is_same<TK, double>::value //gamma_only_local
-                ? RI_2D_Comm::split_m2D_ktoR<double>(this->kv, DM_pointer, this->pv, PARAM.inp.nspin)
-                : RI_2D_Comm::split_m2D_ktoR<double>(this->kv, DM_pointer, this->pv, PARAM.inp.nspin, exx_spacegroup_symmetry);
-
-                if (exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
-                {
-                    this->exx_lri_double->cal_exx_elec(Ds_d, this->pv, &symrot_exx);
-                }
-                else
-                {
-                    this->exx_lri_double->cal_exx_elec(Ds_d, this->pv);
-                }
-
-                this->pelec->f_en.exx = this->exx_lri_double->Eexx;
-            }
-            else
-            {
-                std::vector<std::map<int,std::map<std::pair<int,std::array<int,3>>,RI::Tensor<std::complex<double>>>>>
-                    Ds_c = std::is_same<TK, double>::value //gamma_only_local
-                ? RI_2D_Comm::split_m2D_ktoR<std::complex<double>>(this->kv, DM_pointer, this->pv, PARAM.inp.nspin)
-                : RI_2D_Comm::split_m2D_ktoR<std::complex<double>>(this->kv, DM_pointer, this->pv, PARAM.inp.nspin, exx_spacegroup_symmetry);
-
-                if (exx_spacegroup_symmetry && GlobalC::exx_info.info_global.exx_symmetry_realspace)
-                {
-                    this->exx_lri_complex->cal_exx_elec(Ds_c, this->pv, &symrot_exx);
-                }
-                else
-                {
-                    this->exx_lri_complex->cal_exx_elec(Ds_c, this->pv);
-                }
-
-                this->pelec->f_en.exx = this->exx_lri_complex->Eexx;
-            }
-        }
-#endif
         ModuleBase::matrix occ_number_ks(this->pelec->wg);
         for(int ik=0; ik < occ_number_ks.nr; ++ik)
         {
diff --git a/source/module_rdmft/CMakeLists.txt b/source/module_rdmft/CMakeLists.txt
@@ -4,7 +4,6 @@ if(ENABLE_LCAO)
         OBJECT
         rdmft.cpp
         rdmft_tools.cpp
-        rdmft_test.cpp
     )
 endif()
 
diff --git a/source/module_rdmft/rdmft.cpp b/source/module_rdmft/rdmft.cpp
@@ -191,17 +191,17 @@ void RDMFT<TK, TR>::init(Gint_Gamma& GG_in, Gint_k& GK_in, Parallel_Orbitals& Pa
     // HR_local->set_zero();
 
 #ifdef __EXX
-    exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1);
-    if (exx_spacegroup_symmetry)
-    {
-        const std::array<int, 3>& period = RI_Util::get_Born_vonKarmen_period(*kv);
-        this->symrot_exx.find_irreducible_sector(ucell->symm, ucell->atoms, ucell->st,
-                RI_Util::get_Born_von_Karmen_cells(period), period, ucell->lat);
-        this->symrot_exx.cal_Ms(*kv, *ucell, *ParaV);
-    }
-
     if( GlobalC::exx_info.info_global.cal_exx )
     {
+        exx_spacegroup_symmetry = (PARAM.inp.nspin < 4 && ModuleSymmetry::Symmetry::symm_flag == 1);
+        if (exx_spacegroup_symmetry)
+        {
+            const std::array<int, 3>& period = RI_Util::get_Born_vonKarmen_period(*kv);
+            this->symrot_exx.find_irreducible_sector(ucell->symm, ucell->atoms, ucell->st,
+                    RI_Util::get_Born_von_Karmen_cells(period), period, ucell->lat);
+            this->symrot_exx.cal_Ms(*kv, *ucell, *ParaV);
+        }
+
         if (GlobalC::exx_info.info_ri.real_number)
         {
             Vxc_fromRI_d = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
@@ -580,11 +580,6 @@ void RDMFT<TK, TR>::cal_V_hartree()
 template <typename TK, typename TR>
 void RDMFT<TK, TR>::cal_V_XC()
 {
-    
-    
-
-
-
     // // //test
     // DM_XC_pass = DM_XC;
 
@@ -710,7 +705,7 @@ void RDMFT<TK, TR>::cal_V_XC()
         {
             // transfer the DM_XC to appropriate format
             std::vector<std::map<int,std::map<std::pair<int,std::array<int,3>>,RI::Tensor<std::complex<double>>>>> 
-                Ds_XC_c = PARAM.inp.gamma_only
+                Ds_XC_c = std::is_same<TK, double>::value //gamma_only_local
                 ? RI_2D_Comm::split_m2D_ktoR<std::complex<double>>(*kv, DM_XC_pointer, *ParaV, nspin)
                 : RI_2D_Comm::split_m2D_ktoR<std::complex<double>>(*kv, DM_XC_pointer, *ParaV, nspin, this->exx_spacegroup_symmetry);
 

Original file line number	Diff line number	Diff line change
`@@ -736,4 +736,3 @@ OBJS_TENSOR=tensor.o\`
`736`	`736`
`737`	`737`	`OBJS_RDMFT=rdmft.o\`
`738`	`738`	`rdmft_tools.o\`
`739`		`- rdmft_test.o\`
Original file line number	Diff line number	Diff line change
`@@ -4,7 +4,6 @@ if(ENABLE_LCAO)`
`4`	`4`	`OBJECT`
`5`	`5`	`rdmft.cpp`
`6`	`6`	`rdmft_tools.cpp`
`7`		`- rdmft_test.cpp`
`8`	`7`	`)`
`9`	`8`	`endif()`
`10`	`9`