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Fix: directly enter exx loop when init_wfc=="file" #6019

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Merged
merged 1 commit into from
Mar 25, 2025
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Merged

Fix: directly enter exx loop when init_wfc=="file" #6019

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18 changes: 16 additions & 2 deletions source/module_esolver/esolver_ks_lcao.cpp
View file
Original file line number Diff line number Diff line change
@@ -185,7 +185,11 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
{
if (GlobalC::exx_info.info_global.cal_exx)
{
XC_Functional::set_xc_first_loop(ucell);
if (PARAM.inp.init_wfc != "file")
{ // if init_wfc==file, directly enter the EXX loop
XC_Functional::set_xc_first_loop(ucell);
}

// initialize 2-center radial tables for EXX-LRI
if (GlobalC::exx_info.info_ri.real_number)
{
@@ -607,7 +611,17 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
// electrons number.
if (istep == 0 && PARAM.inp.init_wfc == "file")
{
if (iter == 1)
int exx_two_level_step = 0;
#ifdef __EXX
if (GlobalC::exx_info.info_global.cal_exx)
{
// the following steps are only needed in the first outer exx loop
exx_two_level_step = GlobalC::exx_info.info_ri.real_number ?
this->exd->two_level_step
: this->exc->two_level_step;
}
#endif
if (iter == 1 && exx_two_level_step == 0)
{
std::cout << " WAVEFUN -> CHARGE " << std::endl;

9 changes: 8 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp
View file
Original file line number Diff line number Diff line change
@@ -251,7 +251,14 @@ void OperatorEXX<OperatorLCAO<TK, TR>>::contributeHR()
{
ModuleBase::TITLE("OperatorEXX", "contributeHR");
// Peize Lin add 2016-12-03
if (this->istep == 0 && PARAM.inp.calculation != "nscf" && this->two_level_step != nullptr && *this->two_level_step == 0 && !this->restart) { return; } //in the non-exx loop, do nothing
if (this->istep == 0
&& PARAM.inp.calculation != "nscf"
&& this->two_level_step != nullptr && *this->two_level_step == 0
&& PARAM.inp.init_wfc != "file"
&& !this->restart)
{
return;
} //in the non-exx loop, do nothing
if (this->add_hexx_type == Add_Hexx_Type::k) { return; }

if (XC_Functional::get_func_type() == 4 || XC_Functional::get_func_type() == 5)
18 changes: 12 additions & 6 deletions source/module_ri/Exx_LRI_interface.hpp
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You've add a cout for printing "iter=" in this file. Is this a feature required or just for temporary check? I found that this message will be printed even if the calculation type is not HSE.

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Oh it's a debugging message that I forgot to delete. I will fix it in a new PR.

Original file line number Diff line number Diff line change
@@ -62,10 +62,12 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const int istep,
#ifdef __MPI
if (GlobalC::exx_info.info_global.cal_exx)
{
if (GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx) { XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
}
else if (istep > 0) { XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
}
if ((GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx)
|| (istep > 0)
|| (PARAM.inp.init_wfc == "file"))
{
XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
}
else
{
if (ucell.atoms[0].ncpp.xc_func == "HF" || ucell.atoms[0].ncpp.xc_func == "PBE0" || ucell.atoms[0].ncpp.xc_func == "HSE")
@@ -120,10 +122,13 @@ void Exx_LRI_Interface<T, Tdata>::exx_eachiterinit(const int istep,
const K_Vectors& kv,
const int& iter)
{
std::cout << "iter=" << iter << std::endl;
if (GlobalC::exx_info.info_global.cal_exx)
{
if (!GlobalC::exx_info.info_global.separate_loop && (this->two_level_step || istep > 0))
if (!GlobalC::exx_info.info_global.separate_loop && (this->two_level_step || istep > 0 || PARAM.inp.init_wfc == "file") // non separate loop case
|| (GlobalC::exx_info.info_global.separate_loop && PARAM.inp.init_wfc == "file" && this->two_level_step == 0 && iter == 1)) // the first iter in separate loop case
{
std::cout << "update exx" << std::endl;
const bool flag_restart = (iter == 1) ? true : false;
auto cal = [this, &ucell,&kv, &flag_restart](const elecstate::DensityMatrix<T, double>& dm_in)
{
@@ -313,7 +318,8 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
std::cout << " Updating EXX " << std::flush;
timeval t_start; gettimeofday(&t_start, nullptr);

const bool flag_restart = (this->two_level_step == 0) ? true : false;
// if init_wfc == "file", DM is calculated in the 1st iter of the 1st two-level step, so we mix it here
const bool flag_restart = (this->two_level_step == 0 && PARAM.inp.init_wfc != "file") ? true : false;

if (this->exx_spacegroup_symmetry)
{this->mix_DMk_2D.mix(symrot_.restore_dm(kv, dm.get_DMK_vector(), *dm.get_paraV_pointer()), flag_restart);}