abacus-develop/source/source_cell/read_pp_blps.cpp at develop · pplab/abacus-develop · GitHub

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#include "read_pp.h"

#include "source_base/atom_in.h"

#include "source_base/element_name.h"

int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs, Atom_pseudo& pp)

{

// double bohr2a = 0.529177249;

pp.nlcc = false;

pp.tvanp = false;

pp.has_so = false;

pp.nbeta = 0;

pp.kkbeta = 0;

pp.lll = std::vector<int>(pp.nbeta, 0);

pp.betar.create(0, 0);

pp.dion.create(pp.nbeta, pp.nbeta);

pp.nchi = 0;

pp.nn = std::vector<int>(pp.nchi, 0);

pp.jchi = std::vector<double>(pp.nchi, 0.0);

pp.jjj = std::vector<double>(pp.nchi, 0.0);

ifs >> pp.psd;

// if(!SCAN_BEGIN(ifs,"BLPS")) WARNING_QUIT("read_pp_blps","Find no PP_HEADER");

ifs.ignore(300, '\n');

double zatom;

double zion;

ifs >> zatom >> zion;

pp.zv = zion;

ifs.ignore(300, '\n');

atom_in ai;

for (auto each_type: ModuleBase::element_name)

{

if (zatom == ai.atom_Z[each_type])

{

pp.psd = each_type;

break;

}

int pspcod, pspxc, lloc, r2well;

ifs >> pspcod >> pspxc >> pp.lmax >> lloc >> pp.mesh >> r2well;

this->mesh_changed = false;

if (pp.mesh%2 == 0)

{

pp.mesh -= 1;

this->mesh_changed = true;

}

if (pspxc == 2)

{

pp.xc_func = "PZ";

}

else if (pspxc == 11)

{

pp.xc_func = "PBE";

}

else

{

std::string msg = "Unknown pspxc: " + std::to_string(pspxc);

ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_blps", msg);

}

if (pspcod == 8)

{

for (int i = 0; i < 5; ++i)

{

ifs.ignore(300, '\n');

}

else if (pspcod == 6)

{

for (int i = 0; i < 17; ++i)

{

ifs.ignore(300, '\n');

}

else

{

std::string msg = "Unknown pspcod: " + std::to_string(pspcod);

ModuleBase::WARNING_QUIT("Pseudopot_upf::read_pseudo_blps", msg);

}

assert(pp.mesh > 0);

pp.r = std::vector<double>(pp.mesh, 0.0); // Bohr

pp.rab = std::vector<double>(pp.mesh, 0.0);

pp.vloc_at = std::vector<double>(pp.mesh, 0.0); // Hartree

int num = 0;

if (pspcod == 8)

{

for(int i = 0;i < pp.mesh; ++i)

{

ifs >> num >> pp.r[i] >> pp.vloc_at[i];

pp.vloc_at[i] = pp.vloc_at[i]*2; // Hartree to Ry

}

else if (pspcod == 6)

{

double temp = 0.;

for(int i = 0;i < pp.mesh; ++i)

{

ifs >> num >> pp.r[i] >> temp >> pp.vloc_at[i];

pp.vloc_at[i] = pp.vloc_at[i]*2; // Hartree to Ry

}

pp.rab[0] = pp.r[1] - pp.r[0];

for(int i = 1; i < pp.mesh - 1; ++i)

{

pp.rab[i] = (pp.r[i+1] - pp.r[i-1])/2.0;

}

pp.rab[pp.mesh - 1] = pp.r[pp.mesh - 1] - pp.r[pp.mesh - 2];

pp.rho_at = std::vector<double>(pp.mesh, 0.0);

double charge = zion/pp.r[pp.mesh - 1];

for(int i = 0;i < pp.mesh; ++i)

{

pp.rho_at[i] = charge;

}

return 0;

}

//parameters

//read_pp.h <--> blps_real

//nv -

//psd head

//pp_type(NC or US) -

//tvanp False

//nlcc False

//dft pspxc 2->lda, 11->gga

//zp zion

//etotps -

//ecutwfc -

//ecutrho -

//lmax lmax

//mesh mmax

//nwfc -

//nbeta -

//els -

//lchi -

//oc -

//rab rab[ir]=(r[ir+1]-r[ir-1])/2.0

//rho_atc(nonlocal) -

//vloc

//chi -

//rho_at -

// lll -

// kbeta -

// beta -

// dion -

//nn -

//jchi -

//jjj -

//nd -

abacus-develop/source/source_cell/read_pp_blps.cpp at develop · pplab/abacus-develop · GitHub

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