Skip to content

Commit efe810a

Browse files
committed
Adjust bands output for DMFT
1 parent 13d0a5e commit efe810a

File tree

1 file changed

+5
-1
lines changed

1 file changed

+5
-1
lines changed

source/src_lcao/dmft.cpp

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -326,6 +326,7 @@ namespace ModuleDMFT
326326
const int soc = GlobalV::NSPIN==4 ? 1 : 0;
327327
const int nks_tot = GlobalV::NSPIN==2 ? (int)GlobalC::kv.nks/2 : GlobalC::kv.nks;
328328
const int nspin_tmp = GlobalV::NSPIN==2 ? 2 : 1;
329+
double norm = GlobalV::NSPIN==1 ? 2.0 : 1.0;
329330

330331
std::string file = this->out_path + "bands.dat";
331332
std::ofstream ofs(file.c_str(), std::ios::out);
@@ -352,7 +353,10 @@ namespace ModuleDMFT
352353
<< std::setw(6) << iband
353354
<< std::setw(6) << ik
354355
<< std::setw(25) << std::fixed << std::setprecision(15)
355-
<< ekb[ik+is*nks_tot][iband]/2.0 << std::endl; //Rydberg to Hartree
356+
<< ekb[ik+is*nks_tot][iband]/2.0
357+
<< std::setw(17) << std::fixed << std::setprecision(12)
358+
<< GlobalC::wf.wg(ik,iband)/GlobalC::kv.wk[ik]
359+
<< std::endl; //Rydberg to Hartree
356360
}
357361
}
358362
}

0 commit comments

Comments
 (0)