update output of pw basis set

Author: mohanchen

source/source_esolver/esolver_ks.cpp

@@ -561,7 +561,7 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
 	{
 		if (istep % PARAM.inp.out_freq_ion == 0)
 		{
-			//        elecstate::print_eigenvalue(this->pelec->ekb,this->pelec->wg,this->pelec->klist,GlobalV::ofs_running);
+			// celecstate::print_eigenvalue(this->pelec->ekb,this->pelec->wg,this->pelec->klist,GlobalV::ofs_running);
 		}
 	}
 }

source/source_esolver/esolver_ks_pw.cpp

@@ -616,44 +616,48 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
     // we only print information every few ionic steps
     //----------------------------------------------------------
 
+    // if istep_in = -1, istep will not appear in file name
+    // if iter_in = -1, iter will not appear in file name
+	int istep_in = -1;
+    int iter_in = -1;
+	bool out_wfc_flag = false;
 	if (PARAM.inp.out_freq_ion>0) // default value of out_freq_ion is 0
 	{
 		if (istep % PARAM.inp.out_freq_ion == 0)
 		{
-			if (iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
+			if(iter % PARAM.inp.out_freq_elec == 0 || iter == PARAM.inp.scf_nmax || conv_esolver)
 			{
-				// if iter_in = -1, iter will not appear in file name
-				int iter_in = -1;
-				if(iter % PARAM.inp.out_freq_elec == 0)
-				{
-					iter_in = iter;
-				}
-
-                int istep_in = istep;
-				if(PARAM.inp.calculation == "scf" || PARAM.inp.calculation == "nscf")
-				{
-                    istep_in = -1;
-				}
-
-				ModuleIO::write_wfc_pw(istep_in, iter_in, 
-						GlobalV::KPAR,
-						GlobalV::MY_POOL,
-						GlobalV::MY_RANK,
-						PARAM.inp.nbands,
-						PARAM.inp.nspin,
-						PARAM.globalv.npol,
-						GlobalV::RANK_IN_POOL,
-						GlobalV::NPROC_IN_POOL,
-						PARAM.inp.out_wfc_pw,
-						PARAM.inp.ecutwfc,
-						PARAM.globalv.global_out_dir,
-						this->psi[0],
-						this->kv,
-						this->pw_wfc,
-						GlobalV::ofs_running);
+				istep_in = istep;
+				iter_in = iter;
+				out_wfc_flag = true;
 			}
 		}
 	}
+	else if(iter == PARAM.inp.scf_nmax || conv_esolver)
+	{
+		out_wfc_flag = true;
+	}
+
+
+	if (out_wfc_flag)
+	{
+		ModuleIO::write_wfc_pw(istep_in, iter_in, 
+				GlobalV::KPAR,
+				GlobalV::MY_POOL,
+				GlobalV::MY_RANK,
+				PARAM.inp.nbands,
+				PARAM.inp.nspin,
+				PARAM.globalv.npol,
+				GlobalV::RANK_IN_POOL,
+				GlobalV::NPROC_IN_POOL,
+				PARAM.inp.out_wfc_pw,
+				PARAM.inp.ecutwfc,
+				PARAM.globalv.global_out_dir,
+				this->psi[0],
+				this->kv,
+				this->pw_wfc,
+				GlobalV::ofs_running);
+	}
 
     //----------------------------------------------------------
     // 4) check if oscillate for delta_spin method

source/source_io/nscf_band.cpp

@@ -23,15 +23,17 @@ void ModuleIO::nscf_band(
 
     assert(precision>0);
 
+/*
 	GlobalV::ofs_running << "\n";
 	GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
 	GlobalV::ofs_running << " |                                                                    |" << std::endl;
 	GlobalV::ofs_running << " |             #Print out the eigenvalues for each spin#              |" << std::endl;
 	GlobalV::ofs_running << " |                                                                    |" << std::endl;
 	GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
 	GlobalV::ofs_running << "\n";
+*/
 
-    GlobalV::ofs_running << " Eigenvalues for plot are in file: " << eig_file << std::endl;
+    GlobalV::ofs_running << " Write eigenvalues data for plot to file: " << eig_file << std::endl;
 
     // number of k points without spin; 
     // nspin = 1,2, nkstot = nkstot_np * nspin; 

source/source_io/write_eig_occ.cpp

@@ -163,13 +163,15 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,const ModuleBase::ma
 	ModuleBase::TITLE("ModuleIO","write_eig_file");
 	ModuleBase::timer::tick("ModuleIO", "write_eig_file");
 
+/*
 	GlobalV::ofs_running << "\n";
 	GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
 	GlobalV::ofs_running << " |                                                                    |" << std::endl;
 	GlobalV::ofs_running << " |            #Print out the eigenvalues and occupations#             |" << std::endl;
 	GlobalV::ofs_running << " |                                                                    |" << std::endl;
 	GlobalV::ofs_running << " <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<" << std::endl;
 	GlobalV::ofs_running << "\n";
+*/
 
     const int nspin = PARAM.inp.nspin;
     const int nks = kv.get_nks();
@@ -206,7 +208,7 @@ void ModuleIO::write_eig_file(const ModuleBase::matrix &ekb,const ModuleBase::ma
 
     // file name to store eigenvalues
     std::string filename = PARAM.globalv.global_out_dir + "eig_occ.txt";
-    GlobalV::ofs_running << " Eigenvalues and occupations are in file: " << filename << std::endl;
+    GlobalV::ofs_running << " Write eigenvalues and occupations to file: " << filename << std::endl;
 
     if (GlobalV::MY_RANK == 0)
     {

source/source_io/write_wfc_pw.cpp

@@ -58,7 +58,7 @@ void ModuleIO::write_wfc_pw(
                     ik_local,kv.ik2iktot,nspin,nkstot,
                     out_wfc_pw,out_app_flag,gamma_only,istep,iter);
 
-            ofs_running << " Write G-space wave functions into file "
+            ofs_running << " Write G-space wave functions to file: "
                 << fn << std::endl;
 
 			wfilename[ik_local] = fn;