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add #TOTAL ENERGY# for each ion step #6338

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add #TOTAL ENERGY# for each ion step #6338

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1 change: 1 addition & 0 deletions source/module_io/output_log.cpp
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Expand Up @@ -19,6 +19,7 @@ void output_convergence_after_scf(const bool &convergence, double& energy, std::
{
ofs_running << " #SCF IS CONVERGED#" << std::endl;
// ofs_running << " final etot is " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;
ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;
}
else
{
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2 changes: 1 addition & 1 deletion source/source_esolver/esolver_dp.cpp
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Expand Up @@ -97,7 +97,7 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
const double fact_v = rescaling / (ucell.omega * ModuleBase::Ry_to_eV);

dp_potential *= fact_e;
GlobalV::ofs_running << " final etot is " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
<< std::endl;

for (int i = 0; i < ucell.nat; ++i)
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2 changes: 1 addition & 1 deletion source/source_esolver/esolver_lj.cpp
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Expand Up @@ -77,7 +77,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
}

lj_potential /= 2.0;
GlobalV::ofs_running << " final etot is " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"
GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"
<< std::endl;

// Post treatment for virial
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