abacus-develop/source/source_esolver/pw_setup.cpp at develop · pplab/abacus-develop · GitHub

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#include "pw_setup.h"

// To get POOL_WORLD

#include "source_base/parallel_comm.h"

// Print information

#include "source_io/print_info.h"

void ModuleESolver::pw_setup(const Input_para& inp,

const UnitCell& ucell,

const ModulePW::PW_Basis& pw_rho,

K_Vectors& kv,

ModulePW::PW_Basis_K& pw_wfc)

{

ModuleBase::TITLE("ModuleESolver", "pw_setup");

//! new plane wave basis, fft grids, etc.

#ifdef __MPI

pw_wfc.initmpi(GlobalV::NPROC_IN_POOL, GlobalV::RANK_IN_POOL, POOL_WORLD);

#endif

pw_wfc.initgrids(inp.ref_cell_factor * ucell.lat0,

ucell.latvec,

pw_rho.nx,

pw_rho.ny,

pw_rho.nz);

pw_wfc.initparameters(false, inp.ecutwfc, kv.get_nks(), kv.kvec_d.data());

#ifdef __MPI

if (inp.pw_seed > 0)

{

MPI_Allreduce(MPI_IN_PLACE, &pw_wfc.ggecut, 1, MPI_DOUBLE, MPI_MAX, MPI_COMM_WORLD);

}

// qianrui add 2021-8-13 to make different kpar parameters can get the same

// results

#endif

pw_wfc.fft_bundle.initfftmode(inp.fft_mode);

pw_wfc.setuptransform();

//! initialize the number of plane waves for each k point

for (int ik = 0; ik < kv.get_nks(); ++ik)

{

kv.ngk[ik] = pw_wfc.npwk[ik];

}

pw_wfc.collect_local_pw(inp.erf_ecut, inp.erf_height, inp.erf_sigma);

ModuleIO::print_wfcfft(inp, pw_wfc, GlobalV::ofs_running);

}

abacus-develop/source/source_esolver/pw_setup.cpp at develop · pplab/abacus-develop · GitHub

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