add update_pot in source_estate

Author: mohanchen

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, istep, iter, 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;

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_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)
@@ -343,7 +326,7 @@ 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);
+                    elecstate::update_pot(ucell, istep, iter, conv_esolver);
                     exx_helper.iter_inc();
                 }
             }

source/source_estate/update_pot.cpp

@@ -0,0 +1,20 @@
+#include "source_estate/update_pot.h"
+
+void elecstate::update_pot(UnitCell& ucell, // unitcell 
+		elecstate::ElecState* &pelec, // pointer of electrons
+		Charge &chr) // 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 +1,16 @@
+#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
+		Charge &chr); // charge density
+}
+
+
+#endif