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Refactor: output efermi in pw basis #2604

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Merged
dyzheng merged 1 commit into from
Jun 6, 2023
Merged

Refactor: output efermi in pw basis #2604

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7 changes: 3 additions & 4 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -787,17 +787,16 @@ void ESolver_KS_LCAO::afterscf(const int istep)

if (this->conv_elec)
{
// xiaohui add "OUT_LEVEL", 2015-09-16
if (GlobalV::OUT_LEVEL != "m")
{
GlobalV::ofs_running << std::setprecision(16);
if (GlobalV::OUT_LEVEL != "m")
GlobalV::ofs_running << " EFERMI = " << this->pelec->eferm.ef * ModuleBase::Ry_to_eV << " eV" << std::endl;
}
}
else
{
GlobalV::ofs_running << " !! convergence has not been achieved @_@" << std::endl;
if (GlobalV::OUT_LEVEL == "ie" || GlobalV::OUT_LEVEL == "m") // xiaohui add "m" option, 2015-09-16
std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl;
std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl;
}

#ifdef __DEEPKS
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11 changes: 7 additions & 4 deletions source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -533,13 +533,16 @@ void ESolver_KS_PW<FPTYPE, Device>::afterscf(const int istep)
}
if (this->conv_elec)
{
GlobalV::ofs_running << "\n charge density convergence is achieved" << std::endl;
GlobalV::ofs_running << " final etot is " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV"
<< std::endl;
if (GlobalV::OUT_LEVEL != "m")
{
GlobalV::ofs_running << std::setprecision(16);
GlobalV::ofs_running << " EFERMI = " << this->pelec->eferm.ef * ModuleBase::Ry_to_eV << " eV" << std::endl;
}
}
else
{
GlobalV::ofs_running << " convergence has NOT been achieved!" << std::endl;
GlobalV::ofs_running << " !! convergence has not been achieved @_@" << std::endl;
std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl;
}

if (GlobalV::OUT_LEVEL != "m")
Expand Down