abacus-develop/source/source_lcao/setup_nonlocal.cpp at develop · deepmodeling/abacus-develop · GitHub

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#include "setup_nonlocal.h"

#include "source_base/parallel_common.h"

#include "source_io/module_parameter/parameter.h"

#ifdef __LCAO

#include "source_pw/module_pwdft/soc.h"

// mohan add 2013-08-02

// In order to get rid of the read in file .NONLOCAL.

InfoNonlocal::InfoNonlocal()

{

this->Beta = new Numerical_Nonlocal[1];

this->nproj = nullptr;

this->nprojmax = 0;

this->rcutmax_Beta = 0.0;

}

InfoNonlocal::~InfoNonlocal()

{

delete[] Beta;

delete[] nproj;

}

#include "../source_base/complexmatrix.h"

void InfoNonlocal::Set_NonLocal(const int& it,

Atom* atom,

int& n_projectors,

const int& kmesh,

const double& dk,

const double& dr_uniform,

std::ofstream& log,

const bool& out_element_info,

const bool& lspinorb,

const int& nspin)

{

ModuleBase::TITLE("InfoNonlocal", "Set_NonLocal");

// set a pointer

// Atom* atom = &ucell.atoms[it];

// get the number of non-local projectors

n_projectors = atom->ncpp.nbeta;

const int nh = atom->ncpp.nh; // zhengdy-soc

// set the nonlocal projector objects

Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors];

ModuleBase::ComplexMatrix coefficient_D_nc_in(nh * 2, nh * 2); // zhengdy-soc

int lmaxkb = -1;

for (int ibeta = 0; ibeta < atom->ncpp.nbeta; ibeta++)

{

lmaxkb = std::max(lmaxkb, atom->ncpp.lll[ibeta]);

}

Soc soc;

if (atom->ncpp.has_so)

{

soc.rot_ylm(lmaxkb);

soc.fcoef.create(1, atom->ncpp.nh, atom->ncpp.nh);

}

int ip1 = 0;

for (int p1 = 0; p1 < n_projectors; p1++) // nbeta

{

const int lnow = atom->ncpp.lll[p1];

const int l1 = atom->ncpp.lll[p1];

const double j1 = atom->ncpp.jjj[p1];

for (int m1 = 0; m1 < 2 * l1 + 1; m1++)

{

int ip2 = 0;

for (int p2 = 0; p2 < n_projectors; p2++)

{

const int l2 = atom->ncpp.lll[p2];

const double j2 = atom->ncpp.jjj[p2];

for (int m2 = 0; m2 < 2 * l2 + 1; m2++)

{

if (l1 == l2 && fabs(j1 - j2) < 1e-7)

{

for (int is1 = 0; is1 < 2; is1++)

{

for (int is2 = 0; is2 < 2; is2++)

{

if (atom->ncpp.has_so)

{

soc.set_fcoef(l1, l2, is1, is2, m1, m2, j1, j2, 0, ip1, ip2);

coefficient_D_nc_in(ip1 + nh * is1, ip2 + nh * is2)

= atom->ncpp.dion(p1, p2) * soc.fcoef(0, is1, is2, ip1, ip2);

if (p1 != p2)

{

soc.fcoef(0, is1, is2, ip1, ip2) = std::complex<double>(0.0, 0.0);

}

else

{

if (is1 == is2 && m1 == m2)

{

coefficient_D_nc_in(ip1 + nh * is1, ip2 + nh * is2) = atom->ncpp.dion(p1, p2);

}

} // end is2

} // end is1

} // end l1==l2

ip2++;

} // end m2

} // end p2

assert(ip2 == nh);

ip1++;

} // end m1

// only keep the nonzero part.

int cut_mesh = atom->ncpp.mesh;

for (int ir = atom->ncpp.mesh - 1; ir >= 0; --ir)

{

if (std::abs(atom->ncpp.betar(p1, ir)) > 1.0e-10)

{

cut_mesh = ir;

break;

}

if (cut_mesh % 2 == 0)

{

++cut_mesh;

}

double* beta_r = new double[cut_mesh];

ModuleBase::GlobalFunc::ZEROS(beta_r, cut_mesh);

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

{

beta_r[ir] = atom->ncpp.betar(p1, ir);

}

tmpBeta_lm[p1].set_NL_proj(atom->label,

it, // type

lnow, // angular momentum L

cut_mesh, // number of radial mesh

atom->ncpp.rab.data(),

atom->ncpp.r.data(), // radial mesh value (a.u.)

beta_r,

kmesh,

dk,

dr_uniform); // delta k mesh in reciprocal space

if (out_element_info) {

tmpBeta_lm[p1].plot(GlobalV::MY_RANK);

}

delete[] beta_r;

}

assert(ip1 == nh);

this->Beta[it].set_type_info(it,

atom->label,

atom->ncpp.pp_type,

atom->ncpp.lmax,

n_projectors,

tmpBeta_lm); // zhengdy-soc 2018-09-10

// mohan add 2021-05-07

atom->ncpp.set_d_so(coefficient_D_nc_in, n_projectors, nh, atom->ncpp.has_so, lspinorb, nspin);

delete[] tmpBeta_lm;

log << " SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS FOR ELEMENT " << atom->label << std::endl;

return;

}

void InfoNonlocal::Read_NonLocal(const int& it,

Atom* atom,

int& n_projectors,

const int& my_rank,

const int& kmesh,

const double& dk,

const double& dr_uniform,

const std::string& nonlocalFile)

{

ModuleBase::TITLE("InfoNonlocal", "Read_NonLocal");

std::ifstream ifs;

// mohan add 2010-09-08.

// check if the non-local pseudopotential file exist.

bool open = false;

if (my_rank == 0)

{

ifs.open(nonlocalFile.c_str());

if (ifs)

{

open = true;

}

#ifdef __MPI

Parallel_Common::bcast_bool(open);

#endif

if (!open)

{

std::cout << " Non-local File : " << nonlocalFile << std::endl;

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal", "Can not find the NONLOCAL file.");

}

else

{

// GlobalV::ofs_running << " Open nonlocal pseudopotential file: " << nonlocalFile << std::endl;

}

std::string label;

std::string ps_type;

// maximal lmax allowed in this calculation

int nlmax = 0;

if (my_rank == 0)

{

if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<HEADER>"))

{

ModuleBase::GlobalFunc::READ_VALUE(ifs, label);

ModuleBase::GlobalFunc::READ_VALUE(ifs, ps_type);

if (ps_type != "NC")

{

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal",

"Only available for NC nonlocal pseudopotential");

}

ModuleBase::GlobalFunc::READ_VALUE(ifs, nlmax);

// std::cout << " " << label << " " << ps_type << " " << nlmax << std::endl;

assert(nlmax >= -1);

ModuleBase::GlobalFunc::SCAN_END(ifs, "</HEADER>");

}

#ifdef __MPI

Parallel_Common::bcast_string(label);

Parallel_Common::bcast_string(ps_type);

Parallel_Common::bcast_int(nlmax);

#endif

// mohan add 2012-06-09

if (nlmax != -1)

{

bool find_lmax = false;

for (int ic = 0; ic < atom->ncpp.nbeta; ic++)

{

if (nlmax == atom->ncpp.lll[ic])

{

find_lmax = true;

break;

}

if (!find_lmax)

{

std::cout << " For element " << label << std::endl;

std::cout << " Max L Read in from NONLOCAL = " << nlmax << std::endl;

for (int ib = 0; ib < atom->ncpp.nbeta; ++ib)

{

std::cout << " Max L Read in from pseudopotential file = " << atom->ncpp.lll[ib] << std::endl;

}

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal", "nlmax != atom->lll");

}

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "label", label);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "nlmax", nlmax);

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

// if each L has projectors more than once,

// this needed to be modified.

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

int nproj_allowed = nlmax + 1;

ModuleBase::matrix coefficient_D_in(nproj_allowed, nproj_allowed);

ModuleBase::ComplexMatrix coefficient_D_nc_in(nproj_allowed * 2, nproj_allowed * 2);

if (my_rank == 0)

{

if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<DIJ>"))

{

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

// this parameter is very important!!!

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

ModuleBase::GlobalFunc::READ_VALUE(ifs, n_projectors);

ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "n_projectors", n_projectors);

for (int p1 = 0; p1 < n_projectors; p1++)

{

for (int p2 = 0; p2 < n_projectors; p2++)

{

int L1_read, L2_read;

ifs >> L1_read >> L2_read;

assert(L1_read <= nlmax);

assert(L2_read <= nlmax);

ifs >> coefficient_D_in(L1_read, L2_read);

}

ModuleBase::GlobalFunc::SCAN_END(ifs, "</DIJ>");

}

#ifdef __MPI

Parallel_Common::bcast_int(n_projectors); // mohan add 2010-12-20

#endif

Numerical_Nonlocal_Lm* tmpBeta_lm = new Numerical_Nonlocal_Lm[n_projectors];

int* LfromBeta = new int[n_projectors];

ModuleBase::GlobalFunc::ZEROS(LfromBeta, n_projectors);

for (int p1 = 0; p1 < n_projectors; p1++)

{

int meshr_ps = 0;

if (my_rank == 0)

{

if (ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_BETA>", false))

{

int iproj = 0;

ModuleBase::GlobalFunc::READ_VALUE(ifs, iproj);

if (iproj != p1)

{

std::cout << " iproj=" << iproj << " p1=" << p1 << std::endl;

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal", "Check non-local projector index.");

}

ModuleBase::GlobalFunc::READ_VALUE(ifs, LfromBeta[p1]);

assert(LfromBeta[p1] >= 0);

assert(LfromBeta[p1] <= nlmax);

ModuleBase::GlobalFunc::READ_VALUE(ifs, meshr_ps);

if (meshr_ps % 2 == 0)

{

std::cout << " meshr_ps = " << meshr_ps << std::endl;

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal", "meshr_ps must be odd!");

}

else

{

ModuleBase::WARNING_QUIT("InfoNonlocal::Read_NonLocal", "<PP_BETA> doesn't match!");

}

} // end my_rank==0

#ifdef __MPI

Parallel_Common::bcast_int(meshr_ps);

Parallel_Common::bcast_int(LfromBeta[p1]);

#endif

double* radial_ps = new double[meshr_ps];

double* rab_ps = new double[meshr_ps];

double* beta_r = new double[meshr_ps];

ModuleBase::GlobalFunc::ZEROS(radial_ps, meshr_ps);

ModuleBase::GlobalFunc::ZEROS(rab_ps, meshr_ps);

ModuleBase::GlobalFunc::ZEROS(beta_r, meshr_ps);

if (my_rank == 0)

{

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

{

ifs >> radial_ps[ir];

ifs >> beta_r[ir];

ifs >> rab_ps[ir];

}

#ifdef __MPI

Parallel_Common::bcast_double(radial_ps, meshr_ps);

Parallel_Common::bcast_double(beta_r, meshr_ps);

Parallel_Common::bcast_double(rab_ps, meshr_ps);

#endif

tmpBeta_lm[p1].set_NL_proj(label,

it, // type

LfromBeta[p1], // angular momentum L

meshr_ps, // number of radial mesh

rab_ps,

radial_ps, // radial mesh value(a.u.)

beta_r,

kmesh,

dk,

dr_uniform); // delta k mesh in reciprocal space

if (PARAM.inp.out_element_info)

{

tmpBeta_lm[p1].plot(my_rank);

}

delete[] radial_ps;

delete[] rab_ps;

delete[] beta_r;

if (my_rank == 0)

{

ModuleBase::GlobalFunc::SCAN_END(ifs, "</PP_BETA>");

}

} // end projectors.

this->Beta[it].set_type_info(it, label, ps_type, nlmax, n_projectors, tmpBeta_lm);

ifs.close();

delete[] LfromBeta;

delete[] tmpBeta_lm;

return;

}

void InfoNonlocal::setupNonlocal(const int& ntype, Atom* atoms, std::ofstream& log, LCAO_Orbitals& orb,

const std::string& basis_type,

const bool& out_element_info,

const bool& lspinorb,

const int& nspin)

{

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

//~~~~~~~~~~~~~~~~~~~~~~ 2 ~~~~~~~~~~~~~~~~~~~~~~~~~

// Read in non-local projector for each atom type.

// In fact this should be improved,

// the non-local projector should be transferred

// from .UPF file directly.

// mohan note 2011-03-04

//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

if (basis_type == "lcao" || basis_type == "lcao_in_pw")

{

delete[] this->Beta;

this->Beta = new Numerical_Nonlocal[ntype];

delete[] this->nproj;

this->nproj = new int[ntype];

ModuleBase::GlobalFunc::ZEROS(this->nproj, ntype);

this->nprojmax = 0;

// if true: read in the nonlocal file from file.

// if false: get nonlocal information from .upf or .vwr directly

bool readin_nonlocal = false;

for (int it = 0; it < ntype; it++)

{

Atom* atom = &atoms[it];

if (readin_nonlocal)

{

this->Read_NonLocal(it,

atom,

this->nproj[it],

GlobalV::MY_RANK,

orb.get_kmesh(),

orb.get_dk(),

orb.get_dr_uniform(),

orb.orbital_file[it]);

}

else

{

this->Set_NonLocal(it, atom, this->nproj[it], orb.get_kmesh(), orb.get_dk(), orb.get_dr_uniform(), log,

out_element_info, lspinorb, nspin);

}

this->nprojmax = std::max(this->nprojmax, this->nproj[it]);

// caoyu add 2021-05-24 to reconstruct atom_arrange::set_sr_NL

this->rcutmax_Beta = std::max(this->rcutmax_Beta, this->Beta[it].get_rcut_max());

}

ModuleBase::GlobalFunc::OUT(log, "Max number of nonlocal projectors (all elements)", this->nprojmax);

}

return;

}

#endif

abacus-develop/source/source_lcao/setup_nonlocal.cpp at develop · deepmodeling/abacus-develop · GitHub

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