fix bug about p_hamilt and fix setup_exx

mohanchen · mohanchen · commit 4070dd0b5220 · 2025-10-08T15:32:45.000+08:00
diff --git a/examples/relax/lcao_output/INPUT b/examples/relax/lcao_output/INPUT
@@ -40,4 +40,3 @@ out_band        0
 out_stru        0
 out_app_flag    0
 
-out_interval    1
diff --git a/source/source_esolver/esolver_double_xc.cpp b/source/source_esolver/esolver_double_xc.cpp
@@ -162,9 +162,9 @@ void ESolver_DoubleXC<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 #ifdef __EXX
             ,
             istep,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,
-            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,
+            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()
 #endif
         );
     }
diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp
@@ -122,7 +122,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);
 
     // 8) init exact exchange calculations
-    this->exx_nao.before_runner();
+    this->exx_nao.before_runner(ucell, this->kv, this->orb_, this->pv, PARAM.inp);
 
     // 9) initialize DFT+U
     if (inp.dft_plus_u)
@@ -307,8 +307,8 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
           this->orb_, this->pw_rho, this->pw_rhod,
           this->sf, this->locpp.vloc, 
 #ifdef __EXX
-				this->exd,
-				this->exc,
+				this->exx_nao.exd,
+				this->exx_nao.exc,
 #endif
 				this->solvent);
 
@@ -347,7 +347,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
 		{
 			// the following steps are only needed in the first outer exx loop
 			exx_two_level_step
-				= GlobalC::exx_info.info_ri.real_number ? this->exd->two_level_step : this->exc->two_level_step;
+				= GlobalC::exx_info.info_ri.real_number ? this->exx_nao.exd->two_level_step : this->exx_nao.exc->two_level_step;
 		}
 #endif
 //		elecstate::setup_dm<TK>(ucell, estate, this->psi, this->chr, iter, exx_two_level_step);
@@ -395,11 +395,11 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     {
         if (GlobalC::exx_info.info_ri.real_number)
         {
-            this->exd->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);
+            this->exx_nao.exd->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);
         }
         else
         {
-            this->exc->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);
+            this->exx_nao.exc->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);
         }
     }
 #endif
@@ -486,11 +486,11 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int
     {
         if (GlobalC::exx_info.info_ri.real_number)
         {
-            this->exd->exx_hamilt2rho(*this->pelec, this->pv, iter);
+            this->exx_nao.exd->exx_hamilt2rho(*this->pelec, this->pv, iter);
         }
         else
         {
-            this->exc->exx_hamilt2rho(*this->pelec, this->pv, iter);
+            this->exx_nao.exc->exx_hamilt2rho(*this->pelec, this->pv, iter);
         }
     }
 #endif
@@ -609,8 +609,8 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
       this->ld,
 #endif
 #ifdef __EXX
-      *this->exd,
-      *this->exc,
+      *this->exx_nao.exd,
+      *this->exx_nao.exc,
 #endif
       iter, istep, conv_esolver, this->scf_ene_thr);
 
diff --git a/source/source_esolver/esolver_ks_lcao.h b/source/source_esolver/esolver_ks_lcao.h
@@ -103,7 +103,7 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
     LCAO_Deepks<TK> ld;
 #endif
 
-    Exx_NAO exx_nao;
+    Exx_NAO<TK> exx_nao;
 
     friend class LR::ESolver_LR<double, double>;
     friend class LR::ESolver_LR<std::complex<double>, double>;
diff --git a/source/source_esolver/lcao_after_scf.cpp b/source/source_esolver/lcao_after_scf.cpp
@@ -65,8 +65,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 				this->ld,
 #endif
 #ifdef __EXX
-				*this->exd,
-				*this->exc,
+				*this->exx_nao.exd,
+				*this->exx_nao.exc,
 #endif
 				istep);
 	}
diff --git a/source/source_esolver/lcao_before_scf.cpp b/source/source_esolver/lcao_before_scf.cpp
@@ -28,17 +28,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     ESolver_KS<TK>::before_scf(ucell, istep);
 
     auto* estate = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec);
-    auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
-
     if(!estate)
     {
         ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","pelec does not exist");
     }
 
-    if(!hamilt_lcao)
-    {
-        ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist");
-    }
 
     //! 2) find search radius
     double search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running,
@@ -143,9 +137,9 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 #ifdef __EXX
             ,
             istep,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,
-            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,
+            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()
 #endif
         );
     }
@@ -185,11 +179,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     {
         if (GlobalC::exx_info.info_ri.real_number)
         {
-            this->exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
+            this->exx_nao.exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
         }
         else
         {
-            this->exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
+            this->exx_nao.exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);
         }
     }
 #endif
@@ -199,6 +193,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 
     // 13) initalize DMR
     // DMR should be same size with Hamiltonian(R)
+    auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
+    if(!hamilt_lcao)
+    {
+        ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist");
+    }
     estate->get_DM()->init_DMR(*hamilt_lcao->getHR());
 
 #ifdef __MLALGO
diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp
@@ -238,9 +238,9 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
 #ifdef __EXX
             ,
             istep,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,
-            GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,
-            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,
+            GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,
+            GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()
 #endif
         );
     }
diff --git a/source/source_lcao/FORCE.h b/source/source_lcao/FORCE.h
@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_FORCE_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_FORCE_H
+#ifndef LCAO_FORCE_H
+#define LCAO_FORCE_H
 
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
diff --git a/source/source_lcao/FORCE_STRESS.cpp b/source/source_lcao/FORCE_STRESS.cpp
@@ -55,7 +55,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
                                           LCAO_Deepks<T>& ld,
                                           const std::string& dpks_out_type,
 #endif
-										  Exx_NAO &exx_nao,
+										  Exx_NAO<T> &exx_nao,
                                           ModuleSymmetry::Symmetry* symm)
 {
     ModuleBase::TITLE("Force_Stress_LCAO", "getForceStress");
@@ -375,26 +375,26 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
         {
             if (GlobalC::exx_info.info_ri.real_number)
             {
-                exx_nao.exd.cal_exx_force(ucell.nat);
-                force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd.get_force();
+                exx_nao.exd->cal_exx_force(ucell.nat);
+                force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd->get_force();
             }
             else
             {
-                exx_nao.exc.cal_exx_force(ucell.nat);
-                force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc.get_force();
+                exx_nao.exc->cal_exx_force(ucell.nat);
+                force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc->get_force();
             }
         }
         if (isstress)
         {
             if (GlobalC::exx_info.info_ri.real_number)
             {
-                exx_nao.exd.cal_exx_stress(ucell.omega, ucell.lat0);
-                stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd.get_stress();
+                exx_nao.exd->cal_exx_stress(ucell.omega, ucell.lat0);
+                stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd->get_stress();
             }
             else
             {
-                exx_nao.exc.cal_exx_stress(ucell.omega, ucell.lat0);
-                stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc.get_stress();
+                exx_nao.exc->cal_exx_stress(ucell.omega, ucell.lat0);
+                stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc->get_stress();
             }
         }
     }
diff --git a/source/source_lcao/FORCE_STRESS.h b/source/source_lcao/FORCE_STRESS.h
@@ -55,7 +55,7 @@ class Force_Stress_LCAO
                         LCAO_Deepks<T>& ld,
                         const std::string& dpks_out_type,
 #endif
-                        Exx_NAO &exx_nao,
+                        Exx_NAO<T> &exx_nao,
                         ModuleSymmetry::Symmetry* symm);
 
   private:
diff --git a/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp b/source/source_lcao/module_lr/esolver_lrtd_lcao.cpp
@@ -274,10 +274,10 @@ LR::ESolver_LR<T, TR>::ESolver_LR(ModuleESolver::ESolver_KS_LCAO<T, TR>&& ks_sol
     {
         // if the same kernel is calculated in the esolver_ks, move it
         std::string dft_functional = LR_Util::tolower(input.dft_functional);
-        if (ks_sol.exd && std::is_same<T, double>::value && xc_kernel == dft_functional) {
-            this->move_exx_lri(ks_sol.exd->exx_ptr);
-        } else if (ks_sol.exc && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
-            this->move_exx_lri(ks_sol.exc->exx_ptr);
+        if (ks_sol.exx_nao.exd && std::is_same<T, double>::value && xc_kernel == dft_functional) {
+            this->move_exx_lri(ks_sol.exx_nao.exd->exx_ptr);
+        } else if (ks_sol.exx_nao.exc && std::is_same<T, std::complex<double>>::value && xc_kernel == dft_functional) {
+            this->move_exx_lri(ks_sol.exx_nao.exc->exx_ptr);
         } else    // construct C, V from scratch
         {
             // set ccp_type according to the xc_kernel
diff --git a/source/source_lcao/setup_exx.cpp b/source/source_lcao/setup_exx.cpp
@@ -1,6 +1,14 @@
 #include "source_lcao/setup_exx.h"
 
-void Exx_NAO::init()
+template <typename TK>
+Exx_NAO<TK>::Exx_NAO(){}
+
+template <typename TK>
+Exx_NAO<TK>::~Exx_NAO(){}
+
+
+template <typename TK>
+void Exx_NAO<TK>::init()
 {
 #ifdef __EXX
     // 1. currently this initialization must be put in constructor rather than `before_all_runners()`
@@ -19,7 +27,13 @@ void Exx_NAO::init()
 #endif
 }
 
-void Exx_NAO::before_runner()
+template <typename TK>
+void Exx_NAO<TK>::before_runner(
+		UnitCell& ucell, // unitcell
+		K_Vectors &kv, // k points
+        const LCAO_Orbitals &orb, // orbital info 
+        const Parallel_Orbitals &pv, // parallel orbitals
+		const Input_para& inp)
 {
 #ifdef __EXX
     if (inp.calculation == "scf" || inp.calculation == "relax" || inp.calculation == "cell-relax"
@@ -35,15 +49,18 @@ void Exx_NAO::before_runner()
             // initialize 2-center radial tables for EXX-LRI
             if (GlobalC::exx_info.info_ri.real_number)
             {
-                this->exd->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
-                this->exd->exx_before_all_runners(this->kv, ucell, this->pv);
+                this->exd->init(MPI_COMM_WORLD, ucell, kv, orb);
+                this->exd->exx_before_all_runners(kv, ucell, pv);
             }
             else
             {
-                this->exc->init(MPI_COMM_WORLD, ucell, this->kv, orb_);
-                this->exc->exx_before_all_runners(this->kv, ucell, this->pv);
+                this->exc->init(MPI_COMM_WORLD, ucell, kv, orb);
+                this->exc->exx_before_all_runners(kv, ucell, pv);
             }
         }
     }
 #endif
 }
+
+template class Exx_NAO<double>;
+template class Exx_NAO<std::complex<double>>;
diff --git a/source/source_lcao/setup_exx.h b/source/source_lcao/setup_exx.h
@@ -1,32 +1,39 @@
 #ifndef SETUP_EXX_NAO_H
 #define SETUP_EXX_NAO_H
 
-/*
 #include "source_cell/unitcell.h" // use unitcell
-#include "source_estate/elecstate_lcao.h"// use ElecStateLCAO
-#include "source_psi/psi.h" // use electronic wave functions
-#include "source_estate/module_charge/charge.h" // use charge
-*/
+#include "source_cell/klist.h" // k points
+#include "source_io/input_conv.h" // inp
+#include "source_basis/module_ao/parallel_orbitals.h" // parallel orbitals
+#include "source_basis/module_ao/ORB_read.h" // orb
 
 // for EXX
 #ifdef __EXX
 #include "source_lcao/module_ri/Exx_LRI_interface.h"
 #include "source_lcao/module_ri/Mix_DMk_2D.h"
 #endif
 
+template <typename TK>
 class Exx_NAO
 {
     public:
 
+    Exx_NAO();
+    ~Exx_NAO();
+
 #ifdef __EXX
     std::shared_ptr<Exx_LRI_Interface<TK, double>> exd = nullptr;
     std::shared_ptr<Exx_LRI_Interface<TK, std::complex<double>>> exc = nullptr;
 #endif
 
     void init();
 
-    void before_runner();
-
+	void before_runner(
+			UnitCell& ucell, // unitcell
+			K_Vectors &kv, // k points
+            const LCAO_Orbitals &orb, // orbital info
+			const Parallel_Orbitals &pv, // parallel orbitals
+			const Input_para& inp);
 
 
 };
diff --git a/source/source_lcao/spar_dh.h b/source/source_lcao/spar_dh.h
@@ -1,5 +1,5 @@
-#ifndef W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H
-#define W_ABACUS_DEVELOP_ABACUS_DEVELOP_SOURCE_MODULE_HAMILT_LCAO_HAMILT_LCAODFT_SPAR_DH_H
+#ifndef SPAR_DH_H
+#define SPAR_DH_H
 
 #include "source_cell/module_neighbor/sltk_atom_arrange.h"
 #include "source_cell/module_neighbor/sltk_grid_driver.h"

Original file line number	Diff line number	Diff line change
`@@ -40,4 +40,3 @@ out_band 0`
`40`	`40`	`out_stru 0`
`41`	`41`	`out_app_flag 0`
`42`	`42`
`43`		`-out_interval 1`
Original file line number	Diff line number	Diff line change
`@@ -162,9 +162,9 @@ void ESolver_DoubleXC<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`162`	`162`	`#ifdef __EXX`
`163`	`163`	`,`
`164`	`164`	`istep,`
`165`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,`
`166`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,`
`167`		`- GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()`
	`165`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,`
	`166`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,`
	`167`	`+ GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()`
`168`	`168`	`#endif`
`169`	`169`	`);`
`170`	`170`	`}`
Original file line number	Diff line number	Diff line change
`@@ -122,7 +122,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa`
`122`	`122`	`dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->init_DM(&this->kv, &(this->pv), inp.nspin);`
`123`	`123`
`124`	`124`	`// 8) init exact exchange calculations`
`125`		`- this->exx_nao.before_runner();`
	`125`	`+ this->exx_nao.before_runner(ucell, this->kv, this->orb_, this->pv, PARAM.inp);`
`126`	`126`
`127`	`127`	`// 9) initialize DFT+U`
`128`	`128`	`if (inp.dft_plus_u)`
`@@ -307,8 +307,8 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)`
`307`	`307`	`this->orb_, this->pw_rho, this->pw_rhod,`
`308`	`308`	`this->sf, this->locpp.vloc,`
`309`	`309`	`#ifdef __EXX`
`310`		`- this->exd,`
`311`		`- this->exc,`
	`310`	`+ this->exx_nao.exd,`
	`311`	`+ this->exx_nao.exc,`
`312`	`312`	`#endif`
`313`	`313`	`this->solvent);`
`314`	`314`
`@@ -347,7 +347,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const`
`347`	`347`	`{`
`348`	`348`	`// the following steps are only needed in the first outer exx loop`
`349`	`349`	`exx_two_level_step`
`350`		`- = GlobalC::exx_info.info_ri.real_number ? this->exd->two_level_step : this->exc->two_level_step;`
	`350`	`+ = GlobalC::exx_info.info_ri.real_number ? this->exx_nao.exd->two_level_step : this->exx_nao.exc->two_level_step;`
`351`	`351`	`}`
`352`	`352`	`#endif`
`353`	`353`	`// elecstate::setup_dm<TK>(ucell, estate, this->psi, this->chr, iter, exx_two_level_step);`
`@@ -395,11 +395,11 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const`
`395`	`395`	`{`
`396`	`396`	`if (GlobalC::exx_info.info_ri.real_number)`
`397`	`397`	`{`
`398`		`- this->exd->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);`
	`398`	`+ this->exx_nao.exd->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);`
`399`	`399`	`}`
`400`	`400`	`else`
`401`	`401`	`{`
`402`		`- this->exc->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);`
	`402`	`+ this->exx_nao.exc->exx_eachiterinit(istep, ucell, *dm, this->kv, iter);`
`403`	`403`	`}`
`404`	`404`	`}`
`405`	`405`	`#endif`
`@@ -486,11 +486,11 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int`
`486`	`486`	`{`
`487`	`487`	`if (GlobalC::exx_info.info_ri.real_number)`
`488`	`488`	`{`
`489`		`- this->exd->exx_hamilt2rho(*this->pelec, this->pv, iter);`
	`489`	`+ this->exx_nao.exd->exx_hamilt2rho(*this->pelec, this->pv, iter);`
`490`	`490`	`}`
`491`	`491`	`else`
`492`	`492`	`{`
`493`		`- this->exc->exx_hamilt2rho(*this->pelec, this->pv, iter);`
	`493`	`+ this->exx_nao.exc->exx_hamilt2rho(*this->pelec, this->pv, iter);`
`494`	`494`	`}`
`495`	`495`	`}`
`496`	`496`	`#endif`
`@@ -609,8 +609,8 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&`
`609`	`609`	`this->ld,`
`610`	`610`	`#endif`
`611`	`611`	`#ifdef __EXX`
`612`		`- *this->exd,`
`613`		`- *this->exc,`
	`612`	`+ *this->exx_nao.exd,`
	`613`	`+ *this->exx_nao.exc,`
`614`	`614`	`#endif`
`615`	`615`	`iter, istep, conv_esolver, this->scf_ene_thr);`
`616`	`616`
Original file line number	Diff line number	Diff line change
`@@ -28,17 +28,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`28`	`28`	`ESolver_KS<TK>::before_scf(ucell, istep);`
`29`	`29`
`30`	`30`	`auto* estate = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec);`
`31`		`- auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);`
`32`		`-`
`33`	`31`	`if(!estate)`
`34`	`32`	`{`
`35`	`33`	`ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","pelec does not exist");`
`36`	`34`	`}`
`37`	`35`
`38`		`- if(!hamilt_lcao)`
`39`		`- {`
`40`		`- ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist");`
`41`		`- }`
`42`	`36`
`43`	`37`	`//! 2) find search radius`
`44`	`38`	`double search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running,`
`@@ -143,9 +137,9 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`143`	`137`	`#ifdef __EXX`
`144`	`138`	`,`
`145`	`139`	`istep,`
`146`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,`
`147`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,`
`148`		`- GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()`
	`140`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,`
	`141`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,`
	`142`	`+ GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()`
`149`	`143`	`#endif`
`150`	`144`	`);`
`151`	`145`	`}`
`@@ -185,11 +179,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`185`	`179`	`{`
`186`	`180`	`if (GlobalC::exx_info.info_ri.real_number)`
`187`	`181`	`{`
`188`		`- this->exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);`
	`182`	`+ this->exx_nao.exd->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);`
`189`	`183`	`}`
`190`	`184`	`else`
`191`	`185`	`{`
`192`		`- this->exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);`
	`186`	`+ this->exx_nao.exc->exx_beforescf(istep, this->kv, *this->p_chgmix, ucell, orb_);`
`193`	`187`	`}`
`194`	`188`	`}`
`195`	`189`	`#endif`
`@@ -199,6 +193,11 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)`
`199`	`193`
`200`	`194`	`// 13) initalize DMR`
`201`	`195`	`// DMR should be same size with Hamiltonian(R)`
	`196`	`+ auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);`
	`197`	`+ if(!hamilt_lcao)`
	`198`	`+ {`
	`199`	`+ ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_scf","p_hamilt does not exist");`
	`200`	`+ }`
`202`	`201`	`estate->get_DM()->init_DMR(*hamilt_lcao->getHR());`
`203`	`202`
`204`	`203`	`#ifdef __MLALGO`
Original file line number	Diff line number	Diff line change
`@@ -238,9 +238,9 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)`
`238`	`238`	`#ifdef __EXX`
`239`	`239`	`,`
`240`	`240`	`istep,`
`241`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step,`
`242`		`- GlobalC::exx_info.info_ri.real_number ? &this->exd->get_Hexxs() : nullptr,`
`243`		`- GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exc->get_Hexxs()`
	`241`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->two_level_step : &this->exx_nao.exc->two_level_step,`
	`242`	`+ GlobalC::exx_info.info_ri.real_number ? &this->exx_nao.exd->get_Hexxs() : nullptr,`
	`243`	`+ GlobalC::exx_info.info_ri.real_number ? nullptr : &this->exx_nao.exc->get_Hexxs()`
`244`	`244`	`#endif`
`245`	`245`	`);`
`246`	`246`	`}`
Original file line number	Diff line number	Diff line change
`@@ -55,7 +55,7 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,`
`55`	`55`	`LCAO_Deepks<T>& ld,`
`56`	`56`	`const std::string& dpks_out_type,`
`57`	`57`	`#endif`
`58`		`- Exx_NAO &exx_nao,`
	`58`	`+ Exx_NAO<T> &exx_nao,`
`59`	`59`	`ModuleSymmetry::Symmetry* symm)`
`60`	`60`	`{`
`61`	`61`	`ModuleBase::TITLE("Force_Stress_LCAO", "getForceStress");`
`@@ -375,26 +375,26 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,`
`375`	`375`	`{`
`376`	`376`	`if (GlobalC::exx_info.info_ri.real_number)`
`377`	`377`	`{`
`378`		`- exx_nao.exd.cal_exx_force(ucell.nat);`
`379`		`- force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd.get_force();`
	`378`	`+ exx_nao.exd->cal_exx_force(ucell.nat);`
	`379`	`+ force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd->get_force();`
`380`	`380`	`}`
`381`	`381`	`else`
`382`	`382`	`{`
`383`		`- exx_nao.exc.cal_exx_force(ucell.nat);`
`384`		`- force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc.get_force();`
	`383`	`+ exx_nao.exc->cal_exx_force(ucell.nat);`
	`384`	`+ force_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc->get_force();`
`385`	`385`	`}`
`386`	`386`	`}`
`387`	`387`	`if (isstress)`
`388`	`388`	`{`
`389`	`389`	`if (GlobalC::exx_info.info_ri.real_number)`
`390`	`390`	`{`
`391`		`- exx_nao.exd.cal_exx_stress(ucell.omega, ucell.lat0);`
`392`		`- stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd.get_stress();`
	`391`	`+ exx_nao.exd->cal_exx_stress(ucell.omega, ucell.lat0);`
	`392`	`+ stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exd->get_stress();`
`393`	`393`	`}`
`394`	`394`	`else`
`395`	`395`	`{`
`396`		`- exx_nao.exc.cal_exx_stress(ucell.omega, ucell.lat0);`
`397`		`- stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc.get_stress();`
	`396`	`+ exx_nao.exc->cal_exx_stress(ucell.omega, ucell.lat0);`
	`397`	`+ stress_exx = GlobalC::exx_info.info_global.hybrid_alpha * exx_nao.exc->get_stress();`
`398`	`398`	`}`
`399`	`399`	`}`
`400`	`400`	`}`