abacus-develop/source/source_estate/elecstate.cpp at develop · deepmodeling/abacus-develop · GitHub

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#include "elecstate.h"

#include "source_io/module_parameter/parameter.h"

#include "source_base/parallel_reduce.h"

#include "source_base/tool_title.h"

#include "occupy.h"

namespace elecstate

{

const double* ElecState::getRho(int spin) const

{

return &(this->charge->rho[spin][0]);

}

void ElecState::init_nelec_spin()

{

this->nelec_spin.resize(PARAM.inp.nspin);

if (PARAM.inp.nspin == 2)

{

this->nelec_spin[0] = (PARAM.inp.nelec + PARAM.inp.nupdown) / 2.0;

this->nelec_spin[1] = (PARAM.inp.nelec - PARAM.inp.nupdown) / 2.0;

}

void ElecState::init_ks(Charge* chr_in, // pointer for class Charge

const K_Vectors* klist_in,

int nk_in,

const ModulePW::PW_Basis_Big* bigpw_in)

{

this->charge = chr_in;

this->klist = klist_in;

this->bigpw = bigpw_in;

// init nelec_spin with nelec and nupdown

this->init_nelec_spin();

// initialize ekb and wg

this->ekb.create(nk_in, PARAM.globalv.nbands_l);

this->wg.create(nk_in, PARAM.globalv.nbands_l);

}

} // namespace elecstate

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