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Fix: nscf for hse (#5499)
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@YuLiu98
YuLiu98 authored Nov 15, 2024
1 parent f381836 commit c440291
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Showing 2 changed files with 67 additions and 37 deletions.
89 changes: 58 additions & 31 deletions source/module_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -634,19 +634,22 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(const int istep, const int iter)

#ifdef __EXX
// calculate exact-exchange
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_eachiterinit(istep,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
iter);
}
else
if (PARAM.inp.calculation != "nscf")
{
this->exc->exx_eachiterinit(istep,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
iter);
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_eachiterinit(istep,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
iter);
}
else
{
this->exc->exx_eachiterinit(istep,
*dynamic_cast<const elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM(),
this->kv,
iter);
}
}
#endif

Expand Down Expand Up @@ -728,13 +731,16 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2density_single(int istep, int iter, double

// 5) what's the exd used for?
#ifdef __EXX
if (GlobalC::exx_info.info_ri.real_number)
if (PARAM.inp.calculation != "nscf")
{
this->exd->exx_hamilt2density(*this->pelec, this->pv, iter);
}
else
{
this->exc->exx_hamilt2density(*this->pelec, this->pv, iter);
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_hamilt2density(*this->pelec, this->pv, iter);
}
else
{
this->exc->exx_hamilt2density(*this->pelec, this->pv, iter);
}
}
#endif

Expand Down Expand Up @@ -921,11 +927,29 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(const int istep, int& iter)

#ifdef __EXX
// 3) save exx matrix
if (GlobalC::exx_info.info_global.cal_exx)
if (PARAM.inp.calculation != "nscf")
{
GlobalC::exx_info.info_ri.real_number ?
this->exd->exx_iter_finish(this->kv, GlobalC::ucell, *this->p_hamilt, *this->pelec, *this->p_chgmix, this->scf_ene_thr, iter, istep, this->conv_esolver) :
this->exc->exx_iter_finish(this->kv, GlobalC::ucell, *this->p_hamilt, *this->pelec, *this->p_chgmix, this->scf_ene_thr, iter, istep, this->conv_esolver);
if (GlobalC::exx_info.info_global.cal_exx)
{
GlobalC::exx_info.info_ri.real_number ? this->exd->exx_iter_finish(this->kv,
GlobalC::ucell,
*this->p_hamilt,
*this->pelec,
*this->p_chgmix,
this->scf_ene_thr,
iter,
istep,
this->conv_esolver)
: this->exc->exx_iter_finish(this->kv,
GlobalC::ucell,
*this->p_hamilt,
*this->pelec,
*this->p_chgmix,
this->scf_ene_thr,
iter,
istep,
this->conv_esolver);
}
}
#endif

Expand Down Expand Up @@ -1040,17 +1064,20 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(const int istep)

#ifdef __EXX
// 5) write Hexx matrix for NSCF (see `out_chg` in docs/advanced/input_files/input-main.md)
if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.out_chg[0]
&& istep % PARAM.inp.out_interval == 0) // Peize Lin add if 2022.11.14
if (PARAM.inp.calculation != "nscf")
{
const std::string file_name_exx = PARAM.globalv.global_out_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
if (GlobalC::exx_info.info_ri.real_number)
if (GlobalC::exx_info.info_global.cal_exx && PARAM.inp.out_chg[0]
&& istep % PARAM.inp.out_interval == 0) // Peize Lin add if 2022.11.14
{
ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exd->get_Hexxs());
}
else
{
ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exc->get_Hexxs());
const std::string file_name_exx = PARAM.globalv.global_out_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
if (GlobalC::exx_info.info_ri.real_number)
{
ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exd->get_Hexxs());
}
else
{
ModuleIO::write_Hexxs_csr(file_name_exx, GlobalC::ucell, this->exc->get_Hexxs());
}
}
}
#endif
Expand Down
15 changes: 9 additions & 6 deletions source/module_esolver/lcao_before_scf.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -210,13 +210,16 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)

// Peize Lin add 2016-12-03
#ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf
if (GlobalC::exx_info.info_ri.real_number)
if (PARAM.inp.calculation != "nscf")
{
this->exd->exx_beforescf(istep, this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
}
else
{
this->exc->exx_beforescf(istep, this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
if (GlobalC::exx_info.info_ri.real_number)
{
this->exd->exx_beforescf(istep, this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
}
else
{
this->exc->exx_beforescf(istep, this->kv, *this->p_chgmix, GlobalC::ucell, orb_);
}
}
#endif // __EXX

Expand Down

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