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psi_init_file.cpp
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60 lines (52 loc) · 2.23 KB
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#include "psi_init_file.h"
#include "source_base/timer.h"
#include "source_cell/klist.h"
#include "source_io/module_wf/read_wfc_pw.h"
#include "source_io/module_output/filename.h"
#include "source_io/module_parameter/parameter.h"
template <typename T>
void psi_init_file<T>::initialize(const Structure_Factor* sf,
const ModulePW::PW_Basis_K* pw_wfc,
const UnitCell* p_ucell,
const K_Vectors* p_kv_in,
const int& random_seed,
const pseudopot_cell_vnl* p_pspot_nl,
const int& rank)
{
psi_initializer<T>::initialize(sf, pw_wfc, p_ucell, p_kv_in, random_seed, p_pspot_nl, rank);
this->nbands_start_ = PARAM.inp.nbands;
this->nbands_complem_ = 0;
}
template <typename T>
void psi_init_file<T>::init_psig(T* psig, const int& ik)
{
ModuleBase::timer::start("psi_init_file", "init_psig");
const int npol = PARAM.globalv.npol;
const int nbasis = this->pw_wfc_->npwk_max * npol;
const int nkstot = this->p_kv->get_nkstot();
ModuleBase::ComplexMatrix wfcatom(this->nbands_start_, nbasis);
int ik_tot = this->p_kv->ik2iktot[ik];
// mohan update, this is for plane wave, 2025-05-17
const int out_type = 2;
const bool out_app_flag = false;
const bool gamma_only = false;
const int istep = -1;
std::string fn = ModuleIO::filename_output(PARAM.globalv.global_readin_dir,"wf","pw",
ik,this->p_kv->ik2iktot,PARAM.inp.nspin,nkstot,
out_type,out_app_flag,gamma_only,istep);
ModuleIO::read_wfc_pw(fn, this->pw_wfc_,
GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL,
PARAM.inp.nbands, PARAM.globalv.npol,
ik, ik_tot, nkstot, wfcatom);
assert(this->nbands_start_ <= wfcatom.nr);
for (int ib = 0; ib < this->nbands_start_; ib++)
{
for (int ig = 0; ig < nbasis; ig++)
{
psig[ib * nbasis + ig] = this->template cast_to_T<T>(wfcatom(ib, ig));
}
}
ModuleBase::timer::end("psi_init_file", "init_psig");
}
template class psi_init_file<std::complex<double>>;
template class psi_init_file<std::complex<float>>;