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fix : calculate dos_smearing without reading DOS first #796

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merged 2 commits into from
Mar 18, 2022
Merged

fix : calculate dos_smearing without reading DOS first #796

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dbf3a06
debug : fix bug in dos output
Mar 17, 2022
67e907f
fix_dos : change varname dos2 to dos_smearing
Mar 18, 2022
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51 changes: 50 additions & 1 deletion source/src_io/dos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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.
Expand All @@ -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
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#ifdef __MPI
MPI_Barrier(MPI_COMM_WORLD);
Expand All @@ -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);
Expand Down Expand Up @@ -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);
Expand Down
3 changes: 2 additions & 1 deletion source/src_io/dos.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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.
Expand Down
96 changes: 4 additions & 92 deletions source/src_io/energy_dos.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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;

}


Expand Down
100 changes: 5 additions & 95 deletions source/src_io/energy_dos_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
19 changes: 0 additions & 19 deletions source/src_io/eximport.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down