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Add normalization procedure for partial charge in multi-k calculations when if_separate_k=1 #4724

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Jul 17, 2024
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Add normalization procedure for partial charge in multi-k calculations when if_separate_k=1 #4724

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31 changes: 26 additions & 5 deletions source/module_io/istate_charge.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -217,7 +217,7 @@ void IState_Charge::begin(Gint_k& gk,
elecstate::DensityMatrix<std::complex<double>, double> DM(&kv, this->ParaV, nspin);

#ifdef __MPI
this->idmatrix(ib, nspin, nelec, nlocal, wg, DM, kv);
this->idmatrix(ib, nspin, nelec, nlocal, wg, DM, kv, if_separate_k);
#else
ModuleBase::WARNING_QUIT("IState_Charge::begin", "The `pchg` calculation is only available for MPI now!");
#endif
Expand Down Expand Up @@ -347,6 +347,8 @@ void IState_Charge::select_bands(const int nbands_istate,
const int mode,
const int fermi_band)
{
ModuleBase::TITLE("IState_Charge", "select_bands");

int bands_below = 0;
int bands_above = 0;

Expand All @@ -358,10 +360,10 @@ void IState_Charge::select_bands(const int nbands_istate,
bands_below = nbands_istate;
bands_above = nbands_istate;

std::cout << " Plot band-decomposed charge densities below Fermi surface with " << bands_below << " bands."
std::cout << " Plot band-decomposed charge densities below the Fermi surface with " << bands_below << " bands."
<< std::endl;

std::cout << " Plot band-decomposed charge densities above Fermi surface with " << bands_above << " bands."
std::cout << " Plot band-decomposed charge densities above the Fermi surface with " << bands_above << " bands."
<< std::endl;

for (int ib = 0; ib < nbands; ++ib)
Expand Down Expand Up @@ -505,13 +507,23 @@ void IState_Charge::idmatrix(const int& ib,
const int nlocal,
const ModuleBase::matrix& wg,
elecstate::DensityMatrix<std::complex<double>, double>& DM,
const K_Vectors& kv)
const K_Vectors& kv,
const bool if_separate_k)
{
ModuleBase::TITLE("IState_Charge", "idmatrix");
assert(wg.nr == kv.get_nks());

const int fermi_band = static_cast<int>((nelec + 1) / 2 + 1.0e-8);

// To ensure the normalization of charge density in multi-k calculation (if if_separate_k is true)
double wg_sum_k = 0;
double wg_sum_k_homo = 0;
for (int ik = 0; ik < kv.get_nks() / nspin; ++ik)
{
wg_sum_k += wg(ik, ib);
wg_sum_k_homo += wg(ik, fermi_band - 1);
}

for (int ik = 0; ik < kv.get_nks(); ++ik)
{
std::cout << " Calculating density matrix for band " << ib + 1 << ", k-point "
Expand All @@ -522,7 +534,16 @@ void IState_Charge::idmatrix(const int& ib,

if (ib_local >= 0)
{
wg_local[ib_local] = (ib < fermi_band) ? wg(ik, ib) : wg(ik, fermi_band - 1);
double wg_value;
if (if_separate_k)
{
wg_value = (ib < fermi_band) ? wg_sum_k : wg_sum_k_homo;
}
else
{
wg_value = (ib < fermi_band) ? wg(ik, ib) : wg(ik, fermi_band - 1);
}
wg_local[ib_local] = wg_value;
}

this->psi_k->fix_k(ik);
Expand Down
3 changes: 2 additions & 1 deletion source/module_io/istate_charge.h
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Original file line number Diff line number Diff line change
Expand Up @@ -130,7 +130,8 @@ class IState_Charge
const int nlocal,
const ModuleBase::matrix& wg,
elecstate::DensityMatrix<std::complex<double>, double>& DM,
const K_Vectors& kv);
const K_Vectors& kv,
const bool if_separate_k);

#endif
std::vector<int> bands_picked_;
Expand Down
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