debug : fix bug in dos output

Author: wenfei-li

source/src_io/dos.cpp

@@ -143,7 +143,8 @@ bool Dos::calculate_dos
 (
 	const int &is,
 	const std::vector<int> &isk,
-	const std::string &fa, //file address
+	const std::string &fa, //file address for DOS
+	const std::string &fa1, //file address for DOS_smearing
 	const double &de_ev, // delta energy in ev
 	const double &emax_ev,
 	const double &emin_ev,// minimal energy in ev.
@@ -157,10 +158,15 @@ bool Dos::calculate_dos
 {
 	ModuleBase::TITLE("Dos","calculae_dos");
 	std::ofstream ofs;
+	std::ofstream ofs1;
 	if(GlobalV::MY_RANK==0)
 	{
 		ofs.open(fa.c_str());//make the file clear!!
+		ofs1.open(fa1.c_str());//make the file clear!!
 	}
+	std::vector<double> dos;
+	std::vector<double> ene;
+	std::vector<double> dos2; //dos_smearing
 
 #ifdef __MPI
 	MPI_Barrier(MPI_COMM_WORLD);
@@ -179,6 +185,8 @@ bool Dos::calculate_dos
 
 	// mohan fixed bug 2010-1-18
 	const int npoints = static_cast<int>(std::floor ( ( emax_ev - emin_ev ) / de_ev )) ;
+	dos.clear();
+	ene.clear();
 	if(npoints <= 0)
 	{
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"npoints",npoints);
@@ -233,12 +241,53 @@ bool Dos::calculate_dos
 		if(GlobalV::MY_RANK==0)
 		{
 			ofs << e_new << " " << count << std::endl;
+			dos.push_back(count);
+			ene.push_back(e_new);
 		}
 
 	}
+
+	//now use Gaussian smearing to smooth the dos and write to DOS_is_smearing
+	if(GlobalV::MY_RANK==0)
+	{
+		dos2.resize(dos.size()-1);
+
+		//double b = INPUT.b_coef;
+		double b = sqrt(2.0)*GlobalC::en.bcoeff;
+		for(int i=0;i<dos.size()-1;i++)
+		{
+			double Gauss=0.0;
+
+			for(int j=0;j<dos.size()-1;j++)
+			{
+				double de = ene[j] - ene[i];
+				double de2 = de * de;
+				//----------------------------------------------------------
+				// EXPLAIN : if en
+				//----------------------------------------------------------
+				Gauss = exp(-de2/b/b)/sqrt(3.1415926)/b;
+				dos2[j] += dos[i]*Gauss;
+			}
+		}
+
+		//----------------------------------------------------------
+		// EXPLAIN : output DOS_smearing.dat
+		//----------------------------------------------------------
+		double sum2=0.0;
+		for(int i=0;i<dos.size()-1;i++)
+		{
+			sum2 += dos2[i];
+			ofs1 <<std::setw(20)<<ene[i]
+				<<std::setw(20)<<dos2[i]
+				<<std::setw(20)<<sum2<<"\n";
+		}
+	}
+
+
 	if(GlobalV::MY_RANK==0)
 	{
 		ofs.close();
+		ofs1.close();
 	}
 	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of bands",nbands);
 	ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"sum up the states", sum);

source/src_io/dos.h

@@ -9,7 +9,8 @@ namespace Dos
 	bool calculate_dos(
 		const int &is,
 		const std::vector<int> &isk,
-		const std::string &fn,// file address.
+		const std::string &fn,// file address for DOS.
+		const std::string &fn1,// file address for DOS_smearing.
 		const double &de_ev, // delta energy in ev.
 		const double &emax_ev,// maximal energy in ev.
 		const double &emin_ev,// minimal energy in ev.

source/src_io/energy_dos.cpp

@@ -651,106 +651,18 @@ void energy::perform_dos(void)
 	 {
 		 std::stringstream ss;
 		 ss << GlobalV::global_out_dir << "DOS" << is+1;
+		 std::stringstream ss1;
+		 ss1 << GlobalV::global_out_dir << "DOS" << is+1 << "_smearing.dat";
 
 		 Dos::calculate_dos(
 				 is,
 				 GlobalC::kv.isk,
-				 ss.str(), 
+				 ss.str(),
+				 ss1.str(),
 				 this->dos_edelta_ev, 
 				 emax, 
 				 emin, 
 				 GlobalC::kv.nks, GlobalC::kv.nkstot, GlobalC::kv.wk, GlobalC::wf.wg, GlobalV::NBANDS, GlobalC::wf.ekb );
-		 std::ifstream in(ss.str().c_str());
-		 if(!in)
-		 {
-			 //      std::cout<<"\n Can't find file : "<< name << std::endl;
-			 //      return 0;
-		 }
-
-		 //----------------------------------------------------------
-		 // FOUND LOCAL VARIABLES :
-		 // NAME : number(number of DOS points)
-		 // NAME : nk(number of k point used)
-		 // NAME : energy(energy range,from emin_ev to emax_ev)
-		 // NAME : dos(old,count k points in the energy range)
-		 // NAME : dos2(new,count k points in the energy range)
-		 //----------------------------------------------------------
-		 int number=0;
-		 int nk=0;
-		 in >> number;
-		 in >> nk;
-		 double *energy = new double[number];
-		 double *dos = new double[number];
-		 double *dos2 = new double[number];
-		 for(int i=0 ;i<number; i++)
-		 {
-			 energy[i] = 0.0;
-			 dos[i] = 0.0;
-			 dos2[i] =0.0;
-		 }
-
-		 for(int i=0;i<number;i++)
-		 {
-			 in >> energy[i] >> dos[i];
-		 }
-		 if(!in.eof())
-		 {
-			 //std::cout<<"\n Read Over!"<<std::endl;
-		 }
-		 in.close();
-
-		 //----------------------------------------------------------
-		 // EXPLAIN : b is an empirical value.
-		 // please DIY b!!
-		 //----------------------------------------------------------
-
-		 //double b = INPUT.b_coef;
-		 double b = sqrt(2.0)*bcoeff;
-		 for(int i=0;i<number;i++)
-		 {
-			 double Gauss=0.0;
-
-			 for(int j=0;j<number;j++)
-			 {
-				 double de = energy[j] - energy[i];
-				 double de2 = de * de;
-				 //----------------------------------------------------------
-				 // EXPLAIN : if en
-				 //----------------------------------------------------------
-				 Gauss = exp(-de2/b/b)/sqrt(3.1415926)/b;
-				 dos2[j] += dos[i]*Gauss;
-			 }
-		 }
-
-		 //----------------------------------------------------------
-		 // EXPLAIN : output DOS2.txt
-		 //----------------------------------------------------------
-		 std::stringstream sss;
-		 sss << GlobalV::global_out_dir << "DOS" << is+1 << "_smearing" << ".dat" ;
-		 std::ofstream out(sss.str().c_str());
-		 double sum2=0.0;
-		 for(int i=0;i<number;i++)
-		 {
-			 sum2 += dos2[i];
-			 //            if(dos2[i]<1e-5)
-			 //            {
-			 //                    dos2[i] = 0.00;
-			 //            }
-			 out <<std::setw(20)<<energy[i]
-				 <<std::setw(20)<<dos2[i]
-				 <<std::setw(20)<<sum2<<"\n";
-		 }
-		 out.close();
-
-		 //----------------------------------------------------------
-		 // DELETE
-		 //----------------------------------------------------------
-		 delete[] dos;
-		 delete[] dos2;
-		 delete[] energy;
-
-		 //std::cout<<" broden spectrum over, success : ) "<<std::endl;
-
 	 }
 
 

source/src_io/energy_dos_pw.cpp

@@ -148,109 +148,19 @@ void energy::perform_dos_pw(void)
 //DOS_ispin contains not smoothed dos
 			 std::stringstream ss;
 			 ss << GlobalV::global_out_dir << "DOS" << is+1;
+			 std::stringstream ss1;
+			 ss1 << GlobalV::global_out_dir << "DOS" << is+1 << "_smearing.dat";
 
 			 Dos::calculate_dos(
 					 is,
 					 GlobalC::kv.isk,
-					 ss.str(), 
+					 ss.str(),
+					 ss1.str(), 
 					 this->dos_edelta_ev, 
 					 emax, 
 					 emin, 
 					 GlobalC::kv.nks, GlobalC::kv.nkstot, GlobalC::kv.wk, GlobalC::wf.wg, GlobalV::NBANDS, GlobalC::wf.ekb );
-			 std::ifstream in(ss.str().c_str());
-			 if(!in)
-			 {
-				       //std::cout<<"\n Can't find file : "<< name << std::endl;
-				       //return 0;
-			 }
-
-			 //----------------------------------------------------------
-			 // FOUND LOCAL VARIABLES :
-			 // NAME : number(number of DOS points)
-			 // NAME : nk(number of k point used)
-			 // NAME : energy(energy range,from emin_ev to emax_ev)
-			 // NAME : dos(old,count k points in the energy range)
-			 // NAME : dos2(new,count k points in the energy range)
-			 //----------------------------------------------------------
-			 int number=0;
-			 int nk=0;
-			 in >> number;
-			 in >> nk;
-			 double *energy = new double[number];
-			 double *dos = new double[number];
-			 double *dos2 = new double[number];
-			 for(int i=0 ;i<number; i++)
-			 {
-				 energy[i] = 0.0;
-				 dos[i] = 0.0;
-				 dos2[i] =0.0;
-			 }
-
-			 for(int i=0;i<number;i++)
-			 {
-				 in >> energy[i] >> dos[i];
-			 }
-			 if(!in.eof())
-			 {
-				 //std::cout<<"\n Read Over!"<<std::endl;
-			 }
-			 in.close();
-
-//now use Gaussian smearing to smooth the dos and write to DOS_is_smearing
-
-			 //----------------------------------------------------------
-			 // EXPLAIN : b is an empirical value.
-			 // please DIY b!!
-			 //----------------------------------------------------------
-
-			 //double b = INPUT.b_coef;
-			 double b = sqrt(2.0)*bcoeff;
-			 for(int i=0;i<number;i++)
-			 {
-				 double Gauss=0.0;
-	
-				 for(int j=0;j<number;j++)
-				 {
-					 double de = energy[j] - energy[i];
-					 double de2 = de * de;
-					 //----------------------------------------------------------
-					 // EXPLAIN : if en
-					 //----------------------------------------------------------
-					 Gauss = exp(-de2/b/b)/sqrt(3.1415926)/b;
-					 dos2[j] += dos[i]*Gauss;
-				 }
-			 }
-
-		 //----------------------------------------------------------
-		 // EXPLAIN : output DOS2.txt
-		 //----------------------------------------------------------
-		 std::stringstream sss;
-		 sss << GlobalV::global_out_dir << "DOS" << is+1 << "_smearing" << ".dat" ;
-		 std::ofstream out(sss.str().c_str());
-		 double sum2=0.0;
-		 for(int i=0;i<number;i++)
-		 {
-			 sum2 += dos2[i];
-			 //            if(dos2[i]<1e-5)
-			 //            {
-			 //                    dos2[i] = 0.00;
-			 //            }
-			 out <<std::setw(20)<<energy[i]
-				 <<std::setw(20)<<dos2[i]
-				 <<std::setw(20)<<sum2<<"\n";
-		 }
-		 out.close();
-
-		 //----------------------------------------------------------
-		 // DELETE
-		 //----------------------------------------------------------
-		 delete[] dos;
-		 delete[] dos2;
-		 delete[] energy;
-
-		 //std::cout<<" broden spectrum over, success : ) "<<std::endl;
-
-	 }
+	 	}
 
 	}//out_dos=1
 	if(this->out_band) //pengfei 2014-10-13

source/src_io/eximport.h

@@ -109,25 +109,6 @@ class eximport
 		const int &nband
 	);
 
-//==========================================================
-// MEMBER FUNCTION : calculate_dos
-// DO : output DOS in nscf case.
-// RETURN : = TRUE (seccess)
-//  	    = FALSE (failure)
-//==========================================================
-	bool calculate_dos
-	(
- 		const std::string &fa, // file address.
-		const double de_ev, // delta energy in ev
-		const double emax_ev, // maximal energy in ev.
-		const double emin_ev, // minimal energy in ev.
-		const int nks, // number of k points included.
-		const int nbands, // number of nbands included.
-		const ModuleBase::matrix &et// store energy for each k point
-		                    // and each band
-	);
-
-
 #ifdef __MPI
 //==========================================================
 // MEMBER FUNCTION : out_charge_mpi