Delete update_pot() in ESolver

source/Makefile.Objects

@@ -250,6 +250,7 @@ OBJS_ELECSTAT=elecstate.o\
     read_pseudo.o\
     cal_wfc.o\
     setup_estate_pw.o\
+    update_pot.o\
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       elecstate_lcao_cal_tau.o\

source/source_esolver/esolver_ks.cpp

@@ -23,6 +23,7 @@
 #include "source_io/json_output/init_info.h"
 #include "source_io/json_output/output_info.h"
 
+#include "source_estate/update_pot.h" // mohan add 20251016
 
 namespace ModuleESolver
 {
@@ -374,7 +375,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
         if (this->scf_ene_thr > 0.0)
         {
             // calculate energy of output charge density
-            this->update_pot(ucell, istep, iter, conv_esolver);
+            elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
             this->pelec->cal_energies(2); // 2 means Kohn-Sham functional
             // now, etot_old is the energy of input density, while etot is the energy of output density
             this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;
@@ -432,7 +433,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
 #endif
 
     // 4) Update potentials (should be done every SF iter)
-    this->update_pot(ucell, istep, iter, conv_esolver);
+    elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
 
     // 5) calculate energies
     // 1 means Harris-Foulkes functional

source/source_esolver/esolver_ks.h

@@ -46,9 +46,6 @@ class ESolver_KS : public ESolver_FP
     //! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
-    //! <Temporary> It should be replaced by a function in Hamilt Class
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver){};
-
     //! Hamiltonian
     hamilt::Hamilt<T, Device>* p_hamilt = nullptr;
 

source/source_esolver/esolver_ks_lcao.cpp

@@ -446,22 +446,6 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int
     this->pelec->f_en.deband = this->pelec->cal_delta_eband(ucell);
 }
 
-template <typename TK, typename TR>
-void ESolver_KS_LCAO<TK, TR>::update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver)
-{
-    ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");
-
-    if (!conv_esolver)
-    {
-        elecstate::cal_ux(ucell);
-        this->pelec->pot->update_from_charge(&this->chr, &ucell);
-        this->pelec->f_en.descf = this->pelec->cal_delta_escf();
-    }
-    else
-    {
-        this->pelec->cal_converged();
-    }
-}
 
 template <typename TK, typename TR>
 void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)

source/source_esolver/esolver_ks_lcao.h

@@ -52,8 +52,6 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
 
     virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
-
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -336,16 +336,19 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(
         GlobalV::ofs_running << std::endl;
     }
 
+    this->save2(ucell, istep, iter, conv_esolver);
+
     ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);
 }
 
 template <typename TR, typename Device>
-void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell, 
+void ESolver_KS_LCAO_TDDFT<TR, Device>::save2(UnitCell& ucell, 
 		const int istep, 
 		const int iter, 
 		const bool conv_esolver)
 {
     // Calculate new potential according to new Charge Density
+/*
     if (!conv_esolver)
     {
         elecstate::cal_ux(ucell);
@@ -356,6 +359,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::update_pot(UnitCell& ucell,
     {
         this->pelec->cal_converged();
     }
+*/
 
     const int nloc = this->pv.nloc;
     const int ncol_nbands = this->pv.ncol_bands;

source/source_esolver/esolver_ks_lcao_tddft.h

@@ -64,7 +64,8 @@ class ESolver_KS_LCAO_TDDFT : public ESolver_KS_LCAO<std::complex<double>, TR>
 
     virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
+    // mohan change update_pot to save2, 2025-10-17
+    virtual void save2(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver);
 
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 

source/source_esolver/esolver_ks_pw.cpp

@@ -28,6 +28,7 @@
 #include "source_estate/setup_estate_pw.h" // mohan add 20251005
 #include "source_io/ctrl_output_pw.h" // mohan add 20250927
 #include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 
+#include "source_estate/update_pot.h" // mohan add 20251016
 
 namespace ModuleESolver
 {
@@ -268,24 +269,6 @@ void ESolver_KS_PW<T, Device>::hamilt2rho_single(UnitCell& ucell, const int iste
     ModuleBase::timer::tick("ESolver_KS_PW", "hamilt2rho_single");
 }
 
-// Temporary, it should be rewritten with Hamilt class.
-template <typename T, typename Device>
-void ESolver_KS_PW<T, Device>::update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver)
-{
-    if (!conv_esolver)
-    {
-        elecstate::cal_ux(ucell);
-        this->pelec->pot->update_from_charge(&this->chr, &ucell);
-        this->pelec->f_en.descf = this->pelec->cal_delta_escf();
-#ifdef __MPI
-        MPI_Bcast(&(this->pelec->f_en.descf), 1, MPI_DOUBLE, 0, BP_WORLD);
-#endif
-    }
-    else
-    {
-        this->pelec->cal_converged();
-    }
-}
 
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)
@@ -343,8 +326,8 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                               << std::endl;
                     exx_helper.op_exx->first_iter = false;
                     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
-                    update_pot(ucell, istep, iter, conv_esolver);
-                    exx_helper.iter_inc();
+					elecstate::update_pot(ucell, this->pelec, this->chr, conv_esolver);
+					exx_helper.iter_inc();
                 }
             }
         }

source/source_esolver/esolver_ks_pw.h

@@ -41,8 +41,6 @@ class ESolver_KS_PW : public ESolver_KS<T, Device>
 
     virtual void iter_init(UnitCell& ucell, const int istep, const int iter) override;
 
-    virtual void update_pot(UnitCell& ucell, const int istep, const int iter, const bool conv_esolver) override;
-
     virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
     virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;

source/source_esolver/rho_restart.cpp

@@ -1,5 +1,6 @@
 #include "rho_restart.h"
 
+/*
 void ModuleESolver::rho_restart(const Input_para& inp,
 		const UnitCell& ucell, 
         const elecstate::ElecState& elec,
@@ -145,3 +146,4 @@ void ModuleESolver::rho_restart(const Input_para& inp,
 #endif
 
 }
+*/

source/source_estate/CMakeLists.txt

@@ -39,6 +39,7 @@ list(APPEND objects
     read_pseudo.cpp
     cal_wfc.cpp
     setup_estate_pw.cpp
+    update_pot.cpp
 )
 
 if(ENABLE_LCAO)

source/source_estate/update_pot.cpp

@@ -0,0 +1,23 @@
+#include "source_estate/update_pot.h"
+#include "source_estate/cal_ux.h"
+
+void elecstate::update_pot(UnitCell& ucell, // unitcell 
+		elecstate::ElecState* &pelec, // pointer of electrons
+		const Charge &chr,
+        const bool conv_esolver
+         ) // charge density
+{
+    if (!conv_esolver)
+    {
+        elecstate::cal_ux(ucell);
+        pelec->pot->update_from_charge(&chr, &ucell);
+        pelec->f_en.descf = pelec->cal_delta_escf();
+#ifdef __MPI
+        MPI_Bcast(&(pelec->f_en.descf), 1, MPI_DOUBLE, 0, BP_WORLD);
+#endif
+    }
+    else
+    {
+        pelec->cal_converged();
+    }
+}

source/source_estate/update_pot.h

@@ -0,0 +1,17 @@
+#ifndef UPDATE_POT_H
+#define UPDATE_POT_H
+
+#include "source_cell/unitcell.h"
+#include "source_estate/elecstate.h"
+
+namespace elecstate
+{
+
+void update_pot(UnitCell& ucell, // unitcell 
+		elecstate::ElecState* &pelec, // pointer of electrons
+		const Charge &chr,
+        const bool conv_esolver); // charge density
+}
+
+
+#endif