< feature > added a new parameter: out_element_info

    whether or not output information of each element:
    default  0 // no output
             1 // output all information of each element including
                  local and nonlocal part in pseudopotential
                  each orbital files of atom
< range >input & module_cell & module_orbital & global_variable

Author: dyzheng

source/input.cpp

@@ -265,6 +265,7 @@ void Input::Default(void)
 	dos_edelta_ev = 0.01;//(ev)
 	dos_scale = 0.01;
     b_coef = 0.07;
+	out_element_info = false;
 //----------------------------------------------------------
 // LCAO
 //----------------------------------------------------------
@@ -1091,6 +1092,10 @@ bool Input::Read(const std::string &fn)
         else if (strcmp("out_alllog", word) == 0)
         {
             read_value(ifs, out_alllog);
+        }
+		else if (strcmp("out_element_info", word) == 0)
+        {
+            read_value(ifs, out_element_info);
         }
         else if (strcmp("dos_emin_ev", word) == 0)
         {
@@ -2234,6 +2239,7 @@ void Input::Bcast()
 	Parallel_Common::bcast_int( out_r_matrix ); // jingan add 2019-8-14
 	Parallel_Common::bcast_bool( out_lowf );
 	Parallel_Common::bcast_bool( out_alllog );
+	Parallel_Common::bcast_bool( out_element_info );
 
 	Parallel_Common::bcast_double( dos_emin_ev );
 	Parallel_Common::bcast_double( dos_emax_ev );

source/input.h

@@ -229,6 +229,7 @@ class Input
 	int out_r_matrix;   // jingan add 2019-8-14, output r(R) matrix.
 	bool out_lowf;			// output the wave functions in local basis.
 	bool out_alllog; 		// output all logs.
+	bool out_element_info; // output infomation of all element
 
 	double dos_emin_ev;
 	double dos_emax_ev;

source/input_conv.cpp

@@ -83,6 +83,7 @@ void Input_Conv::Convert(void)
     GlobalV::PRESS1 = INPUT.press1;
     GlobalV::PRESS2 = INPUT.press2;
     GlobalV::PRESS3 = INPUT.press3;
+	GlobalV::out_element_info = INPUT.out_element_info;
 #ifdef __LCAO
 	Force_Stress_LCAO::force_invalid_threshold_ev = INPUT.force_thr_ev2;
 #endif

source/module_base/global_variable.cpp

@@ -185,4 +185,6 @@ bool out_descriptor = false; //caoyu add 2021-10-16 for DeePKS
 bool deepks_scf = false; //caoyu add 2021-10-16 for DeePKS
 
 int vnl_method = 1; //set defauld vnl method as old, added by zhengdy 2021-10-11
+
+bool out_element_info = false; //added by zhengdy 2021-11-26
 }

source/module_base/global_variable.h

@@ -203,5 +203,7 @@ extern bool deepks_scf; //caoyu add 2021-10-16 for DeePKS
 //method for dealing with non-local potential in Hamiltonian matrix, 0 for old, 1 for new
 extern int vnl_method;
 
+//whether or not output information for each element
+extern bool out_element_info;
 }
 #endif

source/module_cell/setup_nonlocal.cpp

@@ -79,7 +79,7 @@ void InfoNonlocal::Set_NonLocal(
 					dk,
 					dr_uniform); // delta k mesh in reciprocal space
 
-			tmpBeta_lm[p1].plot(GlobalV::MY_RANK);
+			if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(GlobalV::MY_RANK);
 
 			delete[] beta_r;
 
@@ -189,7 +189,7 @@ void InfoNonlocal::Set_NonLocal(
 					dk,
 					dr_uniform); // delta k mesh in reciprocal space
 
-			tmpBeta_lm[p1].plot(GlobalV::MY_RANK);
+			if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(GlobalV::MY_RANK);
 
 			delete[] beta_r;
 		}
@@ -443,7 +443,7 @@ void InfoNonlocal::Read_NonLocal(
                 dk,
 				dr_uniform); // delta k mesh in reciprocal space
 
-		tmpBeta_lm[p1].plot(my_rank);
+		if(GlobalV::out_element_info)tmpBeta_lm[p1].plot(my_rank);
 
 		delete[] radial_ps;
 		delete[] rab_ps;

source/module_cell/unitcell_pseudo.cpp

@@ -99,7 +99,7 @@ void UnitCell_pseudo::setup_cell(
 			ok2 = this->read_atom_positions(ifa, log, GlobalV::ofs_warning);
 #endif
 
-			if(ok2)
+			if(ok2&&GlobalV::out_element_info)
 			{
 				for(int i=0;i<this->ntype;i++)
 				{
@@ -197,7 +197,7 @@ void UnitCell_pseudo::setup_cell(
 
 	this->read_cell_pseudopots(s_pseudopot_dir, log);
 
-	if(GlobalV::MY_RANK == 0) 
+	if(GlobalV::MY_RANK == 0 && GlobalV::out_element_info) 
 	{
 		for(int it=0; it<this->ntype; it++)
 		{
@@ -380,7 +380,7 @@ void UnitCell_pseudo::setup_cell_classic(
 #else
 			ok2 = this->read_atom_positions(ifa, ofs_running, ofs_warning);
 #endif
-			if(ok2)
+			if(ok2&&GlobalV::out_element_info)
 			{
 				for(int i=0;i<this->ntype;i++)
 				{

source/module_orbital/ORB_read.cpp

@@ -556,7 +556,7 @@ void LCAO_Orbitals::read_orb_file(
 				this->kmesh,
 				this->dk,
 				this->dr_uniform,
-				true,
+				GlobalV::out_element_info,
 				true,
 				force_flag); // delta k mesh in reciprocal space
 

source/src_pw/VL_in_pw.cpp

@@ -205,7 +205,7 @@ void pseudopot_cell_vl::vloc_of_g(
 void pseudopot_cell_vl::print_vloc(void)const
 {
 	if(GlobalV::MY_RANK!=0) return; //mohan fix bug 2011-10-13
-	bool check_vl = true;
+	bool check_vl = GlobalV::out_element_info;
 	if(check_vl)
 	{
 		for(int it=0; it<GlobalC::ucell.ntype; it++)