add a new parameter named "out_proj_band"

Author: jiyuang

docs/examples/band-struc.md

@@ -27,6 +27,7 @@ pw_diag_thr 1.0e-7
 #Parameters (File)
 init_chg file
 out_band 1
+out_proj_band 1
 
 #Parameters (Smearing)
 smearing_method gaussian
@@ -58,9 +59,9 @@ points.
 Run the program, and you will see a file named BANDS_1.dat in the output directory. Plot it
 to get energy band structure.
 
-Along with the BANDS_1.dat file, we also produce the projected band structure in a file called PBAND_1 in xml format.
+If "out_proj_band" set 1, it will also produce the projected band structure in a file called PBAND_1 in xml format.
 
-The PDOS file starts with number of atomic orbitals in the system, the text contents of element <band structure> is the same as data in the BANDS_1.dat file, such as:
+The PBAND_1 file starts with number of atomic orbitals in the system, the text contents of element <band structure> is the same as data in the BANDS_1.dat file, such as:
 ```
 <pband>
 <nspin>1</nspin>

docs/input-main.md

@@ -32,7 +32,7 @@
 
 - [Variables related to output information](#variables-related-to-output-information)
 
-    [out_force](#out_force) | [out_mul](#out_mul) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
+    [out_force](#out_force) | [out_mul](#out_mul) | [out_chg](#out_chg) | [out_pot](#out_pot) | [out_dm](#out-dm) | [out_wfc_pw](#out_wfc_pw) | [out_wfc_r](#out_wfc_r) | [out_wfc_lcao](#out_wfc_lcao) | [out_dos](#out-dos) | [out_band](#out-band) | [out_proj_band](#out-proj-band) | [out_stru](#out-stru) | [out_level](#out_level) | [out_alllog](#out-alllog) | [out_mat_hs](#out_mat_hs) | [out_mat_r](#out_mat_r) | [out_mat_hs2](#out_mat_hs2) | [out_element_info](#out-element-info) | [restart_save](#restart_save) | [restart_load](#restart_load)
 
 - [Density of states](#density-of-states)
 
@@ -723,6 +723,12 @@ This part of variables are used to control the output of properties.
 - **Description**: Controls whether to output the band structure. For mroe information, refer to the [worked example](examples/band-struc.md)
 - **Default**: 0
 
+#### out_proj_band
+
+- **Type**: Integer
+- **Description**: Controls whether to output the projected band structure. For mroe information, refer to the [worked example](examples/band-struc.md)
+- **Default**: 0
+
 #### out_stru
 
 - **Type**: Boolean

source/input.cpp

@@ -266,6 +266,7 @@ void Input::Default(void)
     out_wfc_r = 0;
     out_dos = 0;
     out_band = 0;
+    out_proj_band = 0;
     out_mat_hs = 0;
     out_mat_hs2 = 0; // LiuXh add 2019-07-15
     out_mat_r = 0; // jingan add 2019-8-14
@@ -985,6 +986,10 @@ bool Input::Read(const std::string &fn)
         {
             read_value(ifs, out_band);
         }
+        else if (strcmp("out_proj_band", word) == 0)
+        {
+            read_value(ifs, out_proj_band);
+        }
 
         else if (strcmp("out_mat_hs", word) == 0)
         {
@@ -1929,6 +1934,7 @@ void Input::Bcast()
     Parallel_Common::bcast_int(out_wfc_r);
     Parallel_Common::bcast_int(out_dos);
     Parallel_Common::bcast_int(out_band);
+    Parallel_Common::bcast_int(out_proj_band);
     Parallel_Common::bcast_int(out_mat_hs);
     Parallel_Common::bcast_int(out_mat_hs2); // LiuXh add 2019-07-15
     Parallel_Common::bcast_int(out_mat_r); // jingan add 2019-8-14
@@ -2215,6 +2221,7 @@ void Input::Check(void)
         out_stru = 0;
         out_dos = 0;
         out_band = 0;
+        out_proj_band = 0;
         cal_force = 0;
         init_wfc = "file";
         init_chg = "atomic"; // useless,
@@ -2236,6 +2243,7 @@ void Input::Check(void)
         out_stru = 0;
         out_dos = 0;
         out_band = 0;
+        out_proj_band = 0;
         cal_force = 0;
         init_wfc = "file";
         init_chg = "atomic";

source/input.h

@@ -204,6 +204,7 @@ class Input
     int out_wfc_r; // 0: no; 1: yes
     int out_dos; // dos calculation. mohan add 20090909
     int out_band; // band calculation pengfei 2014-10-13
+    int out_proj_band; // projected band structure calculation jiyy add 2022-05-11
     int out_mat_hs; // output H matrix and S matrix in local basis.
     int out_mat_hs2; // LiuXh add 2019-07-16, output H(R) matrix and S(R) matrix in local basis.
     int out_mat_r; // jingan add 2019-8-14, output r(R) matrix.

source/input_conv.cpp

@@ -432,6 +432,7 @@ void Input_Conv::Convert(void)
     GlobalC::wf.out_wfc_r = INPUT.out_wfc_r;
     GlobalC::en.out_dos = INPUT.out_dos;
     GlobalC::en.out_band = INPUT.out_band;
+    GlobalC::en.out_proj_band = INPUT.out_proj_band;
 #ifdef __LCAO
     Local_Orbital_Charge::out_dm = INPUT.out_dm;
     Pdiag_Double::out_mat_hs = INPUT.out_mat_hs;

source/src_io/energy_dos.cpp

@@ -29,7 +29,7 @@ void energy::perform_dos(Local_Orbital_wfc &lowf, LCAO_Hamilt &uhm)
 
     const Parallel_Orbitals* pv = uhm.LM->ParaV;
 
-    if(out_dos !=0 || out_band !=0)
+    if(out_dos !=0 || out_band !=0 || out_proj_band !=0)
     {
         GlobalV::ofs_running << "\n\n\n\n";
         GlobalV::ofs_running << " >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>" << std::endl;
@@ -536,34 +536,7 @@ void energy::perform_dos(Local_Orbital_wfc &lowf, LCAO_Hamilt &uhm)
 
 			 out << "<"<<"/"<<"pdos"<<">" <<std::endl;
 			 out.close();}
-		 {  std::stringstream os;
-			 os<<GlobalV::global_out_dir<<"Orbital";
-			 std::ofstream out(os.str().c_str());
-			 out<< std::setw(5)<<"io"<< std::setw(8) <<"spec" <<std::setw(5)<<"l"<<std::setw(5)<<"m"<<std::setw(5)<<"z"<<std::setw(5)<<"sym"<<std::endl;
-
-
-			 for (int i=0; i<GlobalC::ucell.nat; i++)
-			 {
-				 int   t = GlobalC::ucell.iat2it[i];
-				 Atom* atom1 = &GlobalC::ucell.atoms[t];  
-				 for(int j=0; j<atom1->nw; ++j)
-				 {
-					 const int L1 = atom1->iw2l[j];
-					 const int N1 = atom1->iw2n[j];
-					 const int m1 = atom1->iw2m[j];
-					 out <<std::setw(5) << i << std::setw(8) 
-						<< GlobalC::ucell.atoms[t].label <<std::setw(5)
-							<<L1<<std::setw(5) <<m1<<std::setw(5)<<N1+1<<std::setw(15)<< GlobalC::en.Name_Angular[L1][m1] << std::endl;
-				 }
-			 }
-			 out <<std::endl<<std::endl;
-			 out <<std::setw(5)<< "io"<<std::setw(2)<<"="<<std::setw(2)<<"Orbital index in supercell"<<std::endl;
-			 out <<std::setw(5)<< "spec"<<std::setw(2)<<"="<<std::setw(2)<<"Atomic species label"<<std::endl;
-			 out <<std::setw(5)<< "l"<<std::setw(2)<<"="<<std::setw(2)<<"Angular mumentum quantum number"<<std::endl;
-			 out <<std::setw(5)<< "m"<<std::setw(2)<<"="<<std::setw(2)<<"Magnetic quantum number"<<std::endl;
-			 out <<std::setw(5)<< "z"<<std::setw(2)<<"="<<std::setw(2)<<"Zeta index of orbital"<<std::endl;
-			 out <<std::setw(5)<< "sym"<<std::setw(2)<<"="<<std::setw(2)<<"Symmetry name of real orbital"<<std::endl;
-			 out.close();}
+		this->print_orbital_file();
 
 	 }       
 	 delete[] pdos;
@@ -642,6 +615,28 @@ void energy::perform_dos(Local_Orbital_wfc &lowf, LCAO_Hamilt &uhm)
 			nks = GlobalC::kv.nkstot/2;
 		}
 
+		for(int is=0; is<nspin0; is++)
+		{
+			std::stringstream ss2;
+			ss2 << GlobalV::global_out_dir << "BANDS_" << is+1 << ".dat";
+			GlobalV::ofs_running << "\n Output bands in file: " << ss2.str() << std::endl;
+			Dos::nscf_band(is, ss2.str(), nks, GlobalV::NBANDS, this->ef*0, GlobalC::wf.ekb);
+
+		}
+	}//out_band
+
+	if(this->out_proj_band) // Projeced band structure added by jiyy-2022-4-20
+	{
+		int nks=0;
+		if(nspin0==1) 
+		{
+			nks = GlobalC::kv.nkstot;
+		}
+		else if(nspin0==2) 
+		{
+			nks = GlobalC::kv.nkstot/2;
+		}
+
 		ModuleBase::ComplexMatrix weightk;
 		ModuleBase::matrix weight;
 		int NUM = 0;
@@ -660,12 +655,7 @@ void energy::perform_dos(Local_Orbital_wfc &lowf, LCAO_Hamilt &uhm)
 
 		for(int is=0; is<nspin0; is++)
 		{
-			std::stringstream ss2;
-			ss2 << GlobalV::global_out_dir << "BANDS_" << is+1 << ".dat";
-			GlobalV::ofs_running << "\n Output bands in file: " << ss2.str() << std::endl;
-			Dos::nscf_band(is, ss2.str(), nks, GlobalV::NBANDS, this->ef*0, GlobalC::wf.ekb);
 
-			// Projeced band structure added by jiyy-2022-4-20
 			if(GlobalV::GAMMA_ONLY_LOCAL)
 			{
 				std::vector<ModuleBase::matrix>   Mulk;
@@ -893,35 +883,41 @@ void energy::perform_dos(Local_Orbital_wfc &lowf, LCAO_Hamilt &uhm)
 			out << "<"<<"/"<<"pband"<<">" <<std::endl;
 			out.close();}
 		}//is
-		{  std::stringstream os;
-			 os<<GlobalV::global_out_dir<<"Orbital";
-			 std::ofstream out(os.str().c_str());
-			 out<< std::setw(5)<<"io"<< std::setw(8) <<"spec" <<std::setw(5)<<"l"<<std::setw(5)<<"m"<<std::setw(5)<<"z"<<std::setw(5)<<"sym"<<std::endl;
-
-
-			 for (int i=0; i<GlobalC::ucell.nat; i++)
-			 {
-				 int   t = GlobalC::ucell.iat2it[i];
-				 Atom* atom1 = &GlobalC::ucell.atoms[t];  
-				 for(int j=0; j<atom1->nw; ++j)
-				 {
-					 const int L1 = atom1->iw2l[j];
-					 const int N1 = atom1->iw2n[j];
-					 const int m1 = atom1->iw2m[j];
-					 out <<std::setw(5) << i << std::setw(8) 
-						<< GlobalC::ucell.atoms[t].label <<std::setw(5)
-							<<L1<<std::setw(5) <<m1<<std::setw(5)<<N1+1<<std::setw(15)<< GlobalC::en.Name_Angular[L1][m1] << std::endl;
-				 }
-			 }
-			 out <<std::endl<<std::endl;
-			 out <<std::setw(5)<< "io"<<std::setw(2)<<"="<<std::setw(2)<<"Orbital index in supercell"<<std::endl;
-			 out <<std::setw(5)<< "spec"<<std::setw(2)<<"="<<std::setw(2)<<"Atomic species label"<<std::endl;
-			 out <<std::setw(5)<< "l"<<std::setw(2)<<"="<<std::setw(2)<<"Angular mumentum quantum number"<<std::endl;
-			 out <<std::setw(5)<< "m"<<std::setw(2)<<"="<<std::setw(2)<<"Magnetic quantum number"<<std::endl;
-			 out <<std::setw(5)<< "z"<<std::setw(2)<<"="<<std::setw(2)<<"Zeta index of orbital"<<std::endl;
-			 out <<std::setw(5)<< "sym"<<std::setw(2)<<"="<<std::setw(2)<<"Symmetry name of real orbital"<<std::endl;
-			 out.close();}
-		}//out_band
+		this->print_orbital_file();
+	}//out_proj_band
 	return;
 }
 
+void energy::print_orbital_file(void)
+{  
+	std::stringstream os;
+	os<<GlobalV::global_out_dir<<"Orbital";
+	std::ofstream out(os.str().c_str());
+	out<< std::setw(5)<<"io"<< std::setw(8) <<"spec" <<std::setw(5)<<"l"<<std::setw(5)<<"m"<<std::setw(5)<<"z"<<std::setw(5)<<"sym"<<std::endl;
+
+
+	for (int i=0; i<GlobalC::ucell.nat; i++)
+	{
+		int   t = GlobalC::ucell.iat2it[i];
+		Atom* atom1 = &GlobalC::ucell.atoms[t];  
+		for(int j=0; j<atom1->nw; ++j)
+		{
+			const int L1 = atom1->iw2l[j];
+			const int N1 = atom1->iw2n[j];
+			const int m1 = atom1->iw2m[j];
+			out <<std::setw(5) << i << std::setw(8) 
+				<< GlobalC::ucell.atoms[t].label <<std::setw(5)
+					<<L1<<std::setw(5) <<m1<<std::setw(5)<<N1+1<<std::setw(15)<< GlobalC::en.Name_Angular[L1][m1] << std::endl;
+		}
+	}
+	out <<std::endl<<std::endl;
+	out <<std::setw(5)<< "io"<<std::setw(2)<<"="<<std::setw(2)<<"Orbital index in supercell"<<std::endl;
+	out <<std::setw(5)<< "spec"<<std::setw(2)<<"="<<std::setw(2)<<"Atomic species label"<<std::endl;
+	out <<std::setw(5)<< "l"<<std::setw(2)<<"="<<std::setw(2)<<"Angular mumentum quantum number"<<std::endl;
+	out <<std::setw(5)<< "m"<<std::setw(2)<<"="<<std::setw(2)<<"Magnetic quantum number"<<std::endl;
+	out <<std::setw(5)<< "z"<<std::setw(2)<<"="<<std::setw(2)<<"Zeta index of orbital"<<std::endl;
+	out <<std::setw(5)<< "sym"<<std::setw(2)<<"="<<std::setw(2)<<"Symmetry name of real orbital"<<std::endl;
+	out.close();
+
+	return;
+}

source/src_io/write_input.cpp

@@ -97,6 +97,7 @@ void Input::Print(const std::string &fn) const
     ModuleBase::GlobalFunc::OUTP(ofs, "out_wfc_r", out_wfc_r, "output wave functions in realspace");
     ModuleBase::GlobalFunc::OUTP(ofs, "out_dos", out_dos, "output energy and dos");
     ModuleBase::GlobalFunc::OUTP(ofs, "out_band", out_band, "output energy and band structure");
+    ModuleBase::GlobalFunc::OUTP(ofs, "out_proj_band", out_proj_band, "output projected band structure");
     ModuleBase::GlobalFunc::OUTP(ofs, "restart_save", restart_save, "print to disk every step for restart");
     ModuleBase::GlobalFunc::OUTP(ofs, "restart_load", restart_load, "restart from disk");
     ModuleBase::GlobalFunc::OUTP(ofs, "read_file_dir", read_file_dir, "directory of files for reading");

source/src_pw/energy.h

@@ -58,6 +58,7 @@ class energy
 
 	int out_dos;			// control dos calculation
 	int out_band;                    // control band calculation  pengfei 2014-10-13
+	int out_proj_band;                    // control projected band calculation  jiyy add 2022-05-11
 	const std::string Name_Angular[5][11] = 
 	{
     	{"s"},
@@ -89,6 +90,8 @@ class energy
 
 	void print_format(const std::string &name, const double &value);
 
+	void print_orbital_file();
+
 	void calculate_harris(const int &flag); //mohan add 2012-06-05
 
     double delta_e(void);