change all self_consistent(istep-1) to p_esolver->Run(istep-1)

Author: Qianruipku

source/src_ions/ions.cpp

@@ -88,7 +88,6 @@ void Ions::opt_ions_pw(ModuleESolver::ESolver *p_esolver)
 #endif
 #endif		
 				p_esolver->Run(istep-1,GlobalC::ucell);
-				p_esolver->cal_Energy(GlobalC::en);
 				eiter = p_esolver->getniter();
 #ifdef __LCAO
 #ifdef __MPI
@@ -103,8 +102,8 @@ void Ions::opt_ions_pw(ModuleESolver::ESolver *p_esolver)
 				{
 					for( size_t hybrid_step=0; hybrid_step!=GlobalC::exx_global.info.hybrid_step; ++hybrid_step )
 					{
-						elec.self_consistent(istep-1);
-						eiter += elec.iter;
+						p_esolver->Run(istep-1,GlobalC::ucell);
+						eiter += p_esolver->getniter();
 						if( elec.iter==1 || hybrid_step==GlobalC::exx_global.info.hybrid_step-1 )		// exx converge
 							break;
 						XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func);					
@@ -113,11 +112,11 @@ void Ions::opt_ions_pw(ModuleESolver::ESolver *p_esolver)
 				}
 				else
 				{
-					elec.self_consistent(istep-1);	
-					eiter += elec.iter;
+					p_esolver->Run(istep-1,GlobalC::ucell);
+					eiter += p_esolver->getniter();
 					XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func);
-					elec.self_consistent(istep-1);
-					eiter += elec.iter;
+					p_esolver->Run(istep-1,GlobalC::ucell);
+					eiter += p_esolver->getniter();
 				}
 			}
 #endif //__MPI

source/src_pw/run_md_pw.cpp

@@ -215,8 +215,8 @@ void Run_MD_PW::md_force_virial(
         {
 #endif
 #endif
-            elec.self_consistent(istep);
-            eiter = elec.iter;
+            p_esolver->Run(istep-1,GlobalC::ucell);
+			eiter = p_esolver->getniter();
 #ifdef __LCAO
 #ifdef __MPI
         }
@@ -230,8 +230,8 @@ void Run_MD_PW::md_force_virial(
             {
                 for (size_t hybrid_step = 0; hybrid_step != GlobalC::exx_global.info.hybrid_step; ++hybrid_step)
                 {
-                    elec.self_consistent(istep);
-                    eiter += elec.iter;
+                    p_esolver->Run(istep-1,GlobalC::ucell);
+					eiter += p_esolver->getniter();
                     if (elec.iter == 1 || hybrid_step == GlobalC::exx_global.info.hybrid_step - 1) // exx converge
                         break;
                     XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func);
@@ -240,11 +240,11 @@ void Run_MD_PW::md_force_virial(
             }
             else
             {
-                elec.self_consistent(istep);
-                eiter += elec.iter;
+                p_esolver->Run(istep-1,GlobalC::ucell);
+				eiter += p_esolver->getniter();
                 XC_Functional::set_xc_type(GlobalC::ucell.atoms[0].xc_func);
-                elec.self_consistent(istep);
-                eiter += elec.iter;
+                p_esolver->Run(istep-1,GlobalC::ucell);
+				eiter += p_esolver->getniter();
             }
         }
 #endif // __MPI