improve esolver_ks_lcao

Author: mohanchen

source/source_esolver/esolver_ks_lcao.cpp

@@ -574,14 +574,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
     ModuleBase::TITLE("ESolver_KS_LCAO", "after_scf");
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_scf");
 
-    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::after_scf","pelec does not exist");
-    }
-
     if(!hamilt_lcao)
     {
         ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::after_scf","p_hamilt does not exist");
@@ -597,11 +591,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 
 
     //! 2) output of lcao every few ionic steps
-  
-
-
     ModuleIO::ctrl_scf_lcao<TK, TR>(ucell,
-            PARAM.inp, this->kv, estate, this->dmat.dm, this->pv,
+            PARAM.inp, this->kv, this->pelec, this->dmat.dm, this->pv,
             this->gd, this->psi, hamilt_lcao,
             this->two_center_bundle_,
             this->orb_, this->pw_wfc, this->pw_rho,

source/source_io/ctrl_scf_lcao.cpp

@@ -36,8 +36,8 @@ template <typename TK, typename TR>
 void ModuleIO::ctrl_scf_lcao(UnitCell& ucell,
         const Input_para& inp,
 		K_Vectors& kv,
-		elecstate::ElecStateLCAO<TK>* pelec, 
-        elecstate::DensityMatrix<TK,double>* dm, // mohan add 2025-11-04
+		elecstate::ElecState* pelec, 
+		elecstate::DensityMatrix<TK,double>* dm, // mohan add 2025-11-04
 		Parallel_Orbitals& pv,
 		Grid_Driver& gd,
 		psi::Psi<TK>* psi,
@@ -299,7 +299,6 @@ void ModuleIO::ctrl_scf_lcao(UnitCell& ucell,
         ModuleIO::cal_mag(&pv,
                 p_hamilt,
                 kv,
-                pelec,
                 dm, // mohan add 2025-11-04
                 two_center_bundle,
                 orb,
@@ -469,7 +468,7 @@ template void ModuleIO::ctrl_scf_lcao<double, double>(
         UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
-		elecstate::ElecStateLCAO<double>* pelec, 
+		elecstate::ElecState* pelec, 
         elecstate::DensityMatrix<double,double>* dm, // mohan add 2025-11-04
 		Parallel_Orbitals& pv,
 		Grid_Driver& gd,
@@ -493,7 +492,7 @@ template void ModuleIO::ctrl_scf_lcao<std::complex<double>, double>(
         UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
-		elecstate::ElecStateLCAO<std::complex<double>>* pelec, 
+		elecstate::ElecState* pelec, 
         elecstate::DensityMatrix<std::complex<double>,double>* dm, // mohan add 2025-11-04
 		Parallel_Orbitals& pv,
 		Grid_Driver& gd,
@@ -516,7 +515,7 @@ template void ModuleIO::ctrl_scf_lcao<std::complex<double>, std::complex<double>
         UnitCell& ucell, 
         const Input_para& inp,
 		K_Vectors& kv,
-		elecstate::ElecStateLCAO<std::complex<double>>* pelec, 
+		elecstate::ElecState* pelec, 
         elecstate::DensityMatrix<std::complex<double>,double>* dm, // mohan add 2025-11-04
 		Parallel_Orbitals& pv,
 		Grid_Driver& gd,

source/source_io/ctrl_scf_lcao.h

@@ -5,7 +5,7 @@
 
 #include "source_cell/unitcell.h" // use UnitCell
 #include "source_cell/klist.h" // use K_Vectors
-#include "source_estate/elecstate_lcao.h" // use elecstate::ElecStateLCAO<TK> 
+#include "source_estate/elecstate.h" // use elecstate::ElecStateLCAO<TK> 
 #include "source_psi/psi.h" // use Psi<TK>
 #include "source_lcao/hamilt_lcao.h" // use hamilt::HamiltLCAO<TK, TR>
 #include "source_basis/module_nao/two_center_bundle.h" // use TwoCenterBundle
@@ -24,7 +24,7 @@ namespace ModuleIO
 		void ctrl_scf_lcao(UnitCell& ucell, 
 				const Input_para& inp,
 				K_Vectors& kv,
-				elecstate::ElecStateLCAO<TK>* pelec, 
+				elecstate::ElecState* pelec, 
                 elecstate::DensityMatrix<TK,double> *dm, // mohan add 2025-11-04
 				Parallel_Orbitals& pv,
 				Grid_Driver& gd,

source/source_io/output_mulliken.h

@@ -90,7 +90,6 @@ template <typename TK>
 void cal_mag(Parallel_Orbitals* pv,
              hamilt::Hamilt<TK>* p_ham,
              K_Vectors& kv,
-             elecstate::ElecState* pelec,
              elecstate::DensityMatrix<TK,double>* dm, // mohan add 2025-11-04
              const TwoCenterBundle& two_center_bundle,
              const LCAO_Orbitals& orb,