Merge pull request #89 from deepmodeling/ABACUS_2.2.0_beta

merge newly debugs updates from deepmodeling

Author: dyzheng

doc/input-main.md

@@ -27,7 +27,7 @@
 
     - [Variables related to program output](#variables-related-to-program-output)
 
-        [mulliken](#mulliken) | [out_charge](#out-charge) | [out_potential](#out-potential) | [out_dm](#out-dm) | [out_wf](#out-wf) | [out_lowf](#out-lowf) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_hs](#out-hs) | [out_r](#out-r) | [out_hs2](#out-hs2)
+        [mulliken](#mulliken) | [out_charge](#out-charge) | [out_potential](#out-potential) | [out_dm](#out-dm) | [out_wf](#out-wf) | [out_lowf](#out-lowf) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_hs](#out-hs) | [out_r](#out-r) | [out_hs2](#out-hs2) | [out_element_info](#out-element-info) 
 
     - [Density of states](#density-of-states)
 
@@ -831,6 +831,23 @@ This part of variables are used to control the output of properties.
 
     [back to top](#input-file)
 
+- out_element_info<a id="out-element-info"></a>
+    - *Type*: Boolean
+    - *Description*: When set to 1, ABACUS will generate a new directory under OUT.suffix path named as element name such as 'Si', which contained files "Si-d1-orbital-dru.dat  Si-p2-orbital-k.dat    Si-s2-orbital-dru.dat
+    Si-d1-orbital-k.dat    Si-p2-orbital-r.dat    Si-s2-orbital-k.dat
+    Si-d1-orbital-r.dat    Si-p2-orbital-ru.dat   Si-s2-orbital-r.dat
+    Si-d1-orbital-ru.dat   Si-p-proj-k.dat        Si-s2-orbital-ru.dat
+    Si.NONLOCAL            Si-p-proj-r.dat        Si-s-proj-k.dat
+    Si-p1-orbital-dru.dat  Si-p-proj-ru.dat       Si-s-proj-r.dat
+    Si-p1-orbital-k.dat    Si-s1-orbital-dru.dat  Si-s-proj-ru.dat
+    Si-p1-orbital-r.dat    Si-s1-orbital-k.dat    v_loc_g.dat
+    Si-p1-orbital-ru.dat   Si-s1-orbital-r.dat
+    Si-p2-orbital-dru.dat  Si-s1-orbital-ru.dat " for example.
+
+    - *Default*: 0
+
+    [back to top](#input-file)
+
 ### Density of states
 This part of variables are used to control the calculation of DOS.
 

source/input.cpp

@@ -266,6 +266,7 @@ void Input::Default(void)
 	dos_edelta_ev = 0.01;//(ev)
 	dos_scale = 0.01;
     b_coef = 0.07;
+	out_element_info = false;
 //----------------------------------------------------------
 // LCAO
 //----------------------------------------------------------
@@ -1096,6 +1097,10 @@ 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)
         {
@@ -2240,6 +2245,7 @@ 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

@@ -230,6 +230,7 @@ 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++)