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Merged
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Nov 23, 2024
Merged

Update elecstate.cpp #5579

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30 changes: 15 additions & 15 deletions source/module_elecstate/elecstate.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -12,14 +12,11 @@ namespace elecstate

const double* ElecState::getRho(int spin) const
{
// hamilt::MatrixBlock<double> temp{&(this->charge->rho[spin][0]), 1, this->charge->nrxx}; //
// this->chr->get_nspin(), this->chr->get_nrxx()};
return &(this->charge->rho[spin][0]);
}

void ElecState::fixed_weights(const std::vector<double>& ocp_kb, const int& nbands, const double& nelec)
{

assert(nbands > 0);
assert(nelec > 0.0);

Expand Down Expand Up @@ -56,6 +53,7 @@ void ElecState::fixed_weights(const std::vector<double>& ocp_kb, const int& nban
return;
}


void ElecState::init_nelec_spin()
{
this->nelec_spin.resize(PARAM.inp.nspin);
Expand All @@ -66,6 +64,7 @@ void ElecState::init_nelec_spin()
}
}


void ElecState::calculate_weights()
{
ModuleBase::TITLE("ElecState", "calculate_weights");
Expand All @@ -74,8 +73,8 @@ void ElecState::calculate_weights()
return;
}

int nbands = this->ekb.nc;
int nks = this->ekb.nr;
const int nbands = this->ekb.nc;
const int nks = this->ekb.nr;

if (!Occupy::use_gaussian_broadening && !Occupy::fixed_occupations)
{
Expand Down Expand Up @@ -176,6 +175,7 @@ void ElecState::calculate_weights()
return;
}


void ElecState::calEBand()
{
ModuleBase::TITLE("ElecState", "calEBand");
Expand Down Expand Up @@ -205,10 +205,13 @@ void ElecState::calEBand()
return;
}

void ElecState::init_scf(const int istep, const ModuleBase::ComplexMatrix& strucfac, ModuleSymmetry::Symmetry& symm, const void* wfcpw)

void ElecState::init_scf(const int istep,
const ModuleBase::ComplexMatrix& strucfac,
ModuleSymmetry::Symmetry& symm,
const void* wfcpw)
{
//---------Charge part-----------------
// core correction potential.
//! core correction potential.
if (!PARAM.inp.use_paw)
{
this->charge->set_rho_core(strucfac);
Expand All @@ -218,23 +221,22 @@ void ElecState::init_scf(const int istep, const ModuleBase::ComplexMatrix& struc
this->charge->set_rho_core_paw();
}

//--------------------------------------------------------------------
// (2) other effective potentials need charge density,
//! other effective potentials need charge density,
// choose charge density from ionic step 0.
//--------------------------------------------------------------------
if (istep == 0)
{
this->charge->init_rho(this->eferm, strucfac, symm, (const void*)this->klist, wfcpw);
this->charge->check_rho(); // check the rho
}

// renormalize the charge density
//! renormalize the charge density
this->charge->renormalize_rho();

//---------Potential part--------------
//! initialize the potential
this->pot->init_pot(istep, this->charge);
}


void ElecState::init_ks(Charge* chg_in, // pointer for class Charge
const K_Vectors* klist_in,
int nk_in,
Expand All @@ -252,6 +254,4 @@ void ElecState::init_ks(Charge* chg_in, // pointer for class Charge
this->wg.create(nk_in, PARAM.inp.nbands);
}



} // namespace elecstate
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