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Fix: EXX suports restart scf from HexxR.csr produced by out_chg #5586

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Merged
merged 1 commit into from
Nov 24, 2024
Merged

Fix: EXX suports restart scf from HexxR.csr produced by out_chg #5586

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20 changes: 19 additions & 1 deletion source/module_elecstate/module_charge/charge_init.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -157,7 +157,25 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
{
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
GlobalC::restart.load_disk("charge", is, this->nrxx, rho[is]);
try
{
GlobalC::restart.load_disk("charge", is, this->nrxx, rho[is]);
}
catch (const std::exception& e)
{
// try to load from the output of `out_chg`
std::stringstream ssc;
ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
if (ModuleIO::read_vdata_palgrid(GlobalC::Pgrid,
(PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
GlobalV::ofs_running,
ssc.str(),
this->rho[is],
GlobalC::ucell.nat))
{
GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
}
}
}
GlobalC::restart.info_load.load_charge_finish = true;
}
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2 changes: 1 addition & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -205,7 +205,7 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
else if (this->add_hexx_type == Add_Hexx_Type::R)
{
// read in Hexx(R)
const std::string restart_HR_path = GlobalC::restart.folder + "HexxR" + std::to_string(GlobalV::MY_RANK);
const std::string restart_HR_path = PARAM.globalv.global_readin_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
bool all_exist = true;
for (int is = 0; is < PARAM.inp.nspin; ++is)
{
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10 changes: 8 additions & 2 deletions source/module_ri/Exx_LRI_interface.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -141,8 +141,14 @@ void Exx_LRI_Interface<T, Tdata>::exx_hamilt2density(elecstate::ElecState& elec,
if (GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx
&& this->two_level_step == 0 && iter == 1)
{
if (GlobalV::MY_RANK == 0) {GlobalC::restart.load_disk("Eexx", 0, 1, &this->exx_ptr->Eexx);
}
if (GlobalV::MY_RANK == 0)
{
try { GlobalC::restart.load_disk("Eexx", 0, 1, &this->exx_ptr->Eexx); }
catch (const std::exception& e)
{
std::cout << "WARNING: Cannot read Eexx from disk, the energy of the 1st loop will be wrong, sbut it does not influence the subsequent loops." << std::endl;
}
}
Parallel_Common::bcast_double(this->exx_ptr->Eexx);
this->exx_ptr->Eexx /= GlobalC::exx_info.info_global.hybrid_alpha;
}
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