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DFTU restart #114

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Merged
merged 1 commit into from
Apr 2, 2022
Merged

DFTU restart #114

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11 changes: 0 additions & 11 deletions source/src_lcao/ELEC_scf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -489,17 +489,6 @@ void ELEC_scf::scf(const int &istep)
GlobalC::chi0_hilbert.Chi();
}

//quxin add for DFT+U for nscf calculation
if(INPUT.dft_plus_u)
{
if(GlobalC::CHR.out_charge)
{
std::stringstream sst;
sst << GlobalV::global_out_dir << "onsite.dm";
GlobalC::dftu.write_occup_m( sst.str() );
}
}

for(int is=0; is<GlobalV::NSPIN; is++)
{
const int precision = 3;
Expand Down
15 changes: 11 additions & 4 deletions source/src_lcao/dftu.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -253,7 +253,7 @@ void DFTU::init(
}
}

if(GlobalV::CALCULATION=="nscf")
if(GlobalV::CALCULATION=="nscf" || GlobalC::pot.start_pot == "file")
{
std::stringstream sst;
sst << GlobalV::global_out_dir << "onsite.dm";
Expand Down Expand Up @@ -987,7 +987,7 @@ void DFTU::cal_energy_correction(const int istep)
{
ModuleBase::TITLE("DFTU", "cal_energy_correction");
ModuleBase::timer::tick("DFTU", "cal_energy_correction");
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
{
ModuleBase::timer::tick("DFTU", "cal_energy_correction");
return;
Expand Down Expand Up @@ -1152,7 +1152,7 @@ void DFTU::cal_eff_pot_mat_complex(const int ik, const int istep, std::complex<d
{
ModuleBase::TITLE("DFTU", "cal_eff_pot_mat");
ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
{
ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
return;
Expand Down Expand Up @@ -1239,7 +1239,7 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot)
{
ModuleBase::TITLE("DFTU", "cal_eff_pot_mat");
ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1)
if((GlobalV::CALCULATION=="scf" || GlobalV::CALCULATION=="relax" || GlobalV::CALCULATION=="cell-relax") && (!omc) && istep==0 && this->iter_dftu==1 && GlobalC::pot.start_pot != "file")
{
ModuleBase::timer::tick("DFTU", "cal_eff_pot_mat");
return;
Expand Down Expand Up @@ -1325,6 +1325,13 @@ void DFTU::cal_eff_pot_mat_real(const int ik, const int istep, double* eff_pot)
void DFTU::output()
{
ModuleBase::TITLE("DFTU", "output");

if(GlobalC::CHR.out_charge)
{
std::stringstream sst;
sst << GlobalV::global_out_dir << "onsite.dm";
this->write_occup_m( sst.str() );
}

GlobalV::ofs_running << "//=========================L(S)DA+U===========================//" << std::endl;

Expand Down