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

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#include "read_pp.h"

#include "source_io/module_parameter/parameter.h"

#include <cmath>

#include <cstring> // Peize Lin fix bug about strcpy 2016-08-02

#include <fstream>

#include <iostream>

#include <sstream>

#include <string>

#include "source_base/math_integral.h" // for numerical integration

Pseudopot_upf::Pseudopot_upf()

{

}

Pseudopot_upf::~Pseudopot_upf()

{

}

int Pseudopot_upf::init_pseudo_reader(const std::string &fn, std::string &type, Atom_pseudo& pp)

{

ModuleBase::TITLE("Pseudopot_upf","init");

// First check if this pseudo-potential has spin-orbit information

std::ifstream ifs(fn.c_str(), std::ios::in);

// can't find the file.

if (!ifs)

{

return 1;

}

if (type == "auto")

{

set_pseudo_type(fn, type);

}

int info = -1;

if (type == "upf")

{

info = read_pseudo_upf(ifs, pp);

}

else if (type == "vwr")

{

info = read_pseudo_vwr(ifs, pp);

}

else if (type == "upf201")

{

info = read_pseudo_upf201(ifs, pp);

}

else if (type == "blps")

{

info = read_pseudo_blps(ifs, pp);

}

else

{

return 4;

}

return info;

}

//----------------------------------------------------------

// setting the type of the pseudopotential file

//----------------------------------------------------------

int Pseudopot_upf::set_pseudo_type(const std::string &fn, std::string &type) //zws add

{

std::ifstream pptype_ifs(fn.c_str(), std::ios::in);

std::string dummy;

std::string strversion;

if (pptype_ifs.good())

{

getline(pptype_ifs,dummy);

std::stringstream wdsstream(dummy);

getline(wdsstream,strversion,'"');

if ( trim(strversion) == "2.0.1" )

{

type = "upf201";

}

else

{

type = "upf";

}

return 0;

}

std::string& Pseudopot_upf::trim(std::string &in_str)

{

static const std::string deltri = " \t" ; // delete tab or space

std::string::size_type position = in_str.find_first_of(deltri, 0);

if (position == std::string::npos)

{

return in_str;

}

return trim(in_str.erase(position, 1) );

}

std::string Pseudopot_upf::trimend(std::string &in_str)

{

const std::string &deltri =" \t" ;

std::string::size_type position = in_str.find_last_not_of(deltri)+1;

std::string tmpstr=in_str.erase(position);

return tmpstr.erase(0,tmpstr.find_first_not_of(deltri));

} //zws

int Pseudopot_upf::average_p(const double& lambda, Atom_pseudo& pp)

{

int error = 0;

double lambda_ = lambda;

if(!PARAM.inp.lspinorb) { lambda_ = 0.0; }

if (pp.has_so && pp.tvanp)

{

error++;

std::cout << "------------------------------------------------------" << std::endl;

std::cout << " FR-USPP please use lspinorb=.true." << std::endl;

std::cout << "------------------------------------------------------" << std::endl;

return error;

}

if (!pp.has_so && PARAM.inp.lspinorb)

{

error++;

std::cout << "warning_quit! no soc upf used for lspinorb calculation, error!" << std::endl;

return error;

}

// ModuleBase::WARNING_QUIT("average_p", "no soc upf used for lspinorb calculation, error!");

if (!pp.has_so || (PARAM.inp.lspinorb && std::abs(lambda_ - 1.0) < 1.0e-8))

{

return error;

}

//if(std::abs(lambda_)<1.0e-8)

if(!PARAM.inp.lspinorb)

{

int new_nbeta = 0; //calculate the new nbeta

for(int nb=0; nb< pp.nbeta; nb++)

{

new_nbeta++;

if(pp.lll[nb] != 0 && std::abs(pp.jjj[nb] - pp.lll[nb] - 0.5) < 1e-6) //two J = l +- 0.5 average to one

{

new_nbeta--;

}

pp.nbeta = new_nbeta;

ModuleBase::matrix dion_new;

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

int old_nbeta=-1;

for(int nb=0; nb<pp.nbeta; nb++)

{

old_nbeta++;

int l = pp.lll[old_nbeta];

int ind=0, ind1=0;

if(l != 0)

{

if(std::abs(pp.jjj[old_nbeta] - pp.lll[old_nbeta] + 0.5) < 1e-6)

{

if(std::abs(pp.jjj[old_nbeta+1]-pp.lll[old_nbeta+1]-0.5)>1e-6)

{

error = 1;

std::cout<<"warning_quit! error beta function 1 !" <<std::endl;

return error;

}

ind = old_nbeta +1;

ind1 = old_nbeta;

}

else

{

if(std::abs(pp.jjj[old_nbeta+1]-pp.lll[old_nbeta+1]+0.5)>1e-6)

{

error = 1;

std::cout<<"warning_quit! error beta function 2 !" <<std::endl;

return error;

}

ind = old_nbeta;

ind1 = old_nbeta +1;

}

double vion1 = ((l+1.0) * pp.dion(ind,ind) + l * pp.dion(ind1,ind1)) / (2.0*l+1.0);

if(std::abs(vion1)<1.0e-8)

{

vion1 = 0.1;

}

//average beta (betar)

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

{

pp.betar(nb, ir) = 1.0 / (2.0 * l + 1.0) *

( (l + 1.0) * sqrt(std::abs(pp.dion(ind,ind) / vion1)) *

pp.betar(ind, ir) +

l * sqrt(std::abs(pp.dion(ind1,ind1) / vion1)) *

pp.betar(ind1, ir) ) ;

}

//average the dion matrix

pp.dion(nb, nb) = vion1;

old_nbeta++;

}

else

{

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

{

pp.betar(nb, ir) = pp.betar(old_nbeta, ir);

}

pp.dion(nb, nb) = pp.dion(old_nbeta, old_nbeta);

}

pp.lll[nb] = pp.lll[old_nbeta]; //reset the lll index, ignore jjj index

}

//store the old dion and then recreate dion

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

{

for(int j=0;j<pp.nbeta;j++)

{

dion_new(i,j) = pp.dion(i,j);

}

pp.dion = dion_new;

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

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

// for(int j=0;j<pp.nbeta;j++)

// pp.dion(i,j) = dion_new(i,j);

int new_nwfc = 0;

for(int nb=0; nb<pp.nchi; nb++)

{

new_nwfc++;

if(pp.lchi[nb] != 0 && std::abs(pp.jchi[nb] - pp.lchi[nb] - 0.5)<1e-6)

{

new_nwfc--;

}

pp.nchi = new_nwfc;

int old_nwfc=-1;

for(int nb=0; nb<pp.nchi; nb++)

{

old_nwfc++;

int l = pp.lchi[old_nwfc];

int ind=0, ind1=0;

if(l!=0)

{

if(std::abs(pp.jchi[old_nwfc] - pp.lchi[old_nwfc] + 0.5) < 1e-6)

{

if(std::abs(pp.jchi[old_nwfc+1]-pp.lchi[old_nwfc+1]-0.5)>1e-6)

{

error++;

std::cout<<"warning_quit! error chi function 1 !"<<std::endl;

return error;

}

ind = old_nwfc +1;

ind1 = old_nwfc;

}

else

{

if(std::abs(pp.jchi[old_nwfc+1]-pp.lchi[old_nwfc+1]+0.5)>1e-6)

{

error++;

std::cout<<"warning_quit! error chi function 2 !"<<std::endl;

return error;

}

ind = old_nwfc;

ind1 = old_nwfc +1;

}

//average chi

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

{

pp.chi(nb, ir) = 1.0 / (2.0 * l + 1.0) *

( (l+1.0)*pp.chi(ind,ir) + (l*pp.chi(ind1,ir)) );

}

old_nwfc++;

}

else

{

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

{

pp.chi(nb, ir) = pp.chi(old_nwfc, ir);

}

pp.lchi[nb] = pp.lchi[old_nwfc]; //reset lchi index

}

pp.has_so = false;

return error;

}

else//lambda_ != 0, modulate the soc effect in pseudopotential

{

for(int nb=0; nb<pp.nbeta; nb++)

{

int l = pp.lll[nb];

int ind=0, ind1=0;

if(l != 0)

{

if(std::abs(pp.jjj[nb] - pp.lll[nb] + 0.5) < 1e-6)

{

if(std::abs(pp.jjj[nb+1]-pp.lll[nb+1]-0.5)>1e-6)

{

error = 1;

std::cout<<"warning_quit! error beta function 1 !" <<std::endl;

return error;

}

ind = nb +1;

ind1 = nb;

}

else

{

if(std::abs(pp.jjj[nb+1]-pp.lll[nb+1]+0.5)>1e-6)

{

error = 1;

std::cout<<"warning_quit! error beta function 2 !" <<std::endl;

return error;

}

ind = nb;

ind1 = nb +1;

}

double vion1 = ((l+1.0) * pp.dion(ind,ind) + l * pp.dion(ind1,ind1)) / (2.0*l+1.0);

if(std::abs(vion1)<1.0e-10)

{

vion1 = 0.1;

}

//average beta (betar)

const double sqrtDplus = sqrt(std::abs(pp.dion(ind,ind) / vion1));

const double sqrtDminus = sqrt(std::abs(pp.dion(ind1,ind1) / vion1));

pp.dion(ind, ind) = vion1;

pp.dion(ind1, ind1) = vion1;

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

{

double avera = 1.0 / (2.0 * l + 1.0) *

( (l + 1.0) * sqrtDplus *

pp.betar(ind, ir) +

l * sqrtDminus *

pp.betar(ind1, ir) ) ;

double delta = 1.0 / (2.0 * l + 1.0) *

( sqrtDplus *

pp.betar(ind, ir) -

sqrtDminus *

pp.betar(ind1, ir) ) ;

pp.betar(ind, ir) = (avera + l * delta * lambda_) ;

pp.betar(ind1, ir) = (avera - (l + 1) * delta * lambda_);

}

nb++;

}

for(int nb=0; nb<pp.nchi; nb++)

{

int l = pp.lchi[nb];

int ind=0, ind1=0;

if(l!=0)

{

if(std::abs(pp.jchi[nb] - pp.lchi[nb] + 0.5) < 1e-6)

{

if(std::abs(pp.jchi[nb+1]-pp.lchi[nb+1]-0.5)>1e-6)

{

error++;

std::cout<<"warning_quit! error chi function 1 !"<<std::endl;

return error;

}

ind = nb +1;

ind1 = nb;

}

else

{

if(std::abs(pp.jchi[nb+1]-pp.lchi[nb+1]+0.5)>1e-6)

{

error++;

std::cout<<"warning_quit! error chi function 2 !"<<std::endl;

return error;

}

ind = nb;

ind1 = nb +1;

}

//average chi

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

{

double avera = 0.5 *

( pp.chi(ind,ir) + pp.chi(ind1,ir) );

double delta = 0.5 *

( pp.chi(ind,ir) - pp.chi(ind1,ir) );

pp.chi(ind, ir) = avera + delta * lambda_ ;

pp.chi(ind1, ir) = avera - delta * lambda_ ;

}

nb++;

}

return error;

}

// Peize Lin add for bsse 2021.04.07

void Pseudopot_upf::set_empty_element(Atom_pseudo& pp)

{

pp.zv = 0;

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

{

pp.vloc_at[ir] = 0;

}

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

{

for(int j=0; j<pp.nbeta; ++j)

{

pp.dion(i,j) = 0;

}

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

{

pp.rho_at[ir] = 0;

}

return;

}

/**

* For USPP we set the augmentation charge as an l-dependent array in all

* cases. This is already the case when upf%q_with_l is .true.

* For vanderbilt US pseudos, where nqf and rinner are non zero, we do here

* what otherwise would be done multiple times in many parts of the code

* (such as in init_us_1, addusforce_r, bp_calc_btq, compute_qdipol)

* whenever the q_l(r) were to be constructed.

* For simple rrkj3 pseudos we duplicate the information contained in q(r)

* for all q_l(r).

* This requires a little extra memory but unifies the treatment of q_l(r)

* and allows further weaking with the augmentation charge.

void Pseudopot_upf::set_upf_q(Atom_pseudo& pp)

{

if (pp.tvanp && !q_with_l)

{

pp.qfuncl.create(pp.nqlc, pp.nbeta * (pp.nbeta + 1) / 2, pp.mesh);

for (int nb = 0; nb < pp.nbeta; nb++)

{

int ln = pp.lll[nb];

for (int mb = nb; mb < pp.nbeta; mb++)

{

int lm = pp.lll[mb];

int nmb = mb * (mb + 1) / 2 + nb;

for (int l = std::abs(ln - lm); l <= ln + lm; l += 2)

{

// copy q(r) to the l-dependent grid

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

{

pp.qfuncl(l, nmb, ir) = qfunc(nmb, ir);

}

// adjust the inner values on the l-dependent grid if nqf and rinner are defined

if (nqf > 0 && rinner[l] > 0.0)

{

int ilast = 0;

for (int ir = 0; ir < pp.kkbeta; ++ir)

{

if (pp.r[ir] < rinner[l])

{

ilast = ir + 1;

}

else

{

break;

}

this->setqfnew(nqf, ilast, l, 2, &(qfcoef(nb, mb, l, 0)), pp.r.data(), &(pp.qfuncl(l, nmb, 0)));

}

void Pseudopot_upf::setqfnew(const int& nqf,

const int& mesh,

const int& l,

const int& n,

const double* qfcoef,

const double* r,

double* rho)

{

for (int ir = 0; ir < mesh; ++ir)

{

double rr = r[ir] * r[ir];

rho[ir] = qfcoef[0];

for (int iq = 1; iq < nqf; ++iq)

{

rho[ir] += qfcoef[iq] * pow(rr, iq);

}

rho[ir] *= pow(r[ir], l + n);

}

void Pseudopot_upf::skip_number(std::ifstream& ifs, bool mesh_changed)

{

if (mesh_changed)

{

double temp = 0.;

ifs >> temp;

}

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

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