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Fix: nan values in LCAO band-decomposed charge density (get_pchg) #6060

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Merged
mohanchen merged 1 commit into from
Mar 27, 2025
Merged

Fix: nan values in LCAO band-decomposed charge density (get_pchg) #6060

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53 changes: 25 additions & 28 deletions source/module_io/get_pchg_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -131,14 +131,7 @@ void IState_Charge::begin(Gint_Gamma& gg,
// Use a const vector to store efermi for all spins, replace the original implementation:
// const double ef_tmp = pelec->eferm.get_efval(is);
double ef_spin = ef_all_spin[is];
ModuleIO::write_vdata_palgrid(pgrid,
rho_save[is].data(),
is,
nspin,
0,
ssc.str(),
ef_spin,
ucell_in);
ModuleIO::write_vdata_palgrid(pgrid, rho_save[is].data(), is, nspin, 0, ssc.str(), ef_spin, ucell_in);
}

std::cout << " Complete!" << std::endl;
Expand Down Expand Up @@ -212,8 +205,11 @@ void IState_Charge::begin(Gint_k& gk,
if (bands_picked_[ib])
{
// Using new density matrix inplementation (multi-k)
const int nspin_dm = std::map<int, int>({ {1,1},{2,2},{4,1} })[nspin];
elecstate::DensityMatrix<std::complex<double>, double> DM(this->ParaV, nspin_dm, kv.kvec_d, kv.get_nks() / nspin_dm);
const int nspin_dm = std::map<int, int>({{1, 1}, {2, 2}, {4, 1}})[nspin];
elecstate::DensityMatrix<std::complex<double>, double> DM(this->ParaV,
nspin_dm,
kv.kvec_d,
kv.get_nks() / nspin_dm);

#ifdef __MPI
this->idmatrix(ib, nspin, nelec, nlocal, wg, DM, kv, if_separate_k);
Expand Down Expand Up @@ -259,13 +255,13 @@ void IState_Charge::begin(Gint_k& gk,

double ef_spin = ef_all_spin[is];
ModuleIO::write_vdata_palgrid(pgrid,
rho_save[is].data(),
is,
nspin,
0,
ssc.str(),
ef_spin,
ucell_in);
rho_save[is].data(),
is,
nspin,
0,
ssc.str(),
ef_spin,
ucell_in);
}

std::cout << " Complete!" << std::endl;
Expand Down Expand Up @@ -318,13 +314,13 @@ void IState_Charge::begin(Gint_k& gk,

double ef_spin = ef_all_spin[is];
ModuleIO::write_vdata_palgrid(pgrid,
rho_save[is].data(),
is,
nspin,
0,
ssc.str(),
ef_spin,
ucell_in);
rho_save[is].data(),
is,
nspin,
0,
ssc.str(),
ef_spin,
ucell_in);
}

std::cout << " Complete!" << std::endl;
Expand Down Expand Up @@ -480,7 +476,7 @@ void IState_Charge::idmatrix(const int& ib,
this->psi_gamma->fix_k(is);

// psi::Psi<double> wg_wfc(*this->psi_gamma, 1, this->psi_gamma->get_nbands());
psi::Psi<double> wg_wfc(1,
psi::Psi<double> wg_wfc(1,
this->psi_gamma->get_nbands(),
this->psi_gamma->get_nbasis(),
this->psi_gamma->get_nbasis(),
Expand Down Expand Up @@ -547,12 +543,13 @@ void IState_Charge::idmatrix(const int& ib,
}

this->psi_k->fix_k(ik);
psi::Psi<std::complex<double>> wg_wfc(1,
this->psi_k->get_nbands(),

psi::Psi<std::complex<double>> wg_wfc(1,
this->psi_k->get_nbands(),
this->psi_k->get_nbasis(),
this->psi_k->get_nbasis(),
true);
wg_wfc.set_all_psi(this->psi_k->get_pointer(), wg_wfc.size());

for (int ir = 0; ir < wg_wfc.get_nbands(); ++ir)
{
Expand Down