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Feature: enable get_s for nspin=4 #5614

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Merged
merged 1 commit into from
Nov 26, 2024
Merged

Feature: enable get_s for nspin=4 #5614

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32 changes: 11 additions & 21 deletions source/module_esolver/esolver.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -186,39 +186,29 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
}
}
else if (esolver_type == "ksdft_lcao")
{
if (PARAM.globalv.gamma_only_local)
{
if (PARAM.inp.calculation == "get_S")
{
if (PARAM.inp.calculation == "get_S")
{
if (PARAM.globalv.gamma_only_local)
{
ModuleBase::WARNING_QUIT("ESolver", "get_S is not implemented for gamma_only");
}
else
{
return new ESolver_KS_LCAO<double, double>();
return new ESolver_GetS();
}
}
if (PARAM.globalv.gamma_only_local)
{
return new ESolver_KS_LCAO<double, double>();
}
else if (PARAM.inp.nspin < 4)
{
if (PARAM.inp.calculation == "get_S")
{
return new ESolver_GetS();
}
else
{
return new ESolver_KS_LCAO<std::complex<double>, double>();
}
return new ESolver_KS_LCAO<std::complex<double>, double>();
}
else
{
if (PARAM.inp.calculation == "get_S")
{
ModuleBase::WARNING_QUIT("ESolver", "get_S is not implemented for npsin=4");
}
else
{
return new ESolver_KS_LCAO<std::complex<double>, std::complex<double>>();
}
return new ESolver_KS_LCAO<std::complex<double>, std::complex<double>>();
}
}
else if (esolver_type == "ksdft_lcao_tddft")
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23 changes: 18 additions & 5 deletions source/module_esolver/esolver_gets.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -103,11 +103,24 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)

if (this->p_hamilt == nullptr)
{
this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->pv,
this->kv,
*(two_center_bundle_.overlap_orb),
orb_.cutoffs());
dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
if (PARAM.inp.nspin == 4)
{
this->p_hamilt
= new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->pv,
this->kv,
*(two_center_bundle_.overlap_orb),
orb_.cutoffs());
dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>*>(this->p_hamilt->ops)
->contributeHR();
}
else
{
this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->pv,
this->kv,
*(two_center_bundle_.overlap_orb),
orb_.cutoffs());
dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
}
}

const std::string fn = PARAM.globalv.global_out_dir + "SR.csr";
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30 changes: 22 additions & 8 deletions source/module_io/write_HS_R.cpp
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Expand Up @@ -171,14 +171,28 @@ void ModuleIO::output_SR(Parallel_Orbitals& pv,

const int istep = 0;

ModuleIO::save_sparse(HS_Arrays.SR_sparse,
HS_Arrays.all_R_coor,
sparse_thr,
binary,
SR_filename,
pv,
"S",
istep);
if (PARAM.inp.nspin == 4)
{
ModuleIO::save_sparse(HS_Arrays.SR_soc_sparse,
HS_Arrays.all_R_coor,
sparse_thr,
binary,
SR_filename,
pv,
"S",
istep);
}
else
{
ModuleIO::save_sparse(HS_Arrays.SR_sparse,
HS_Arrays.all_R_coor,
sparse_thr,
binary,
SR_filename,
pv,
"S",
istep);
}

sparse_format::destroy_HS_R_sparse(HS_Arrays);

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