abacus-develop/source/source_io/cal_pdos_multik.cpp at develop · pplab/abacus-develop · GitHub

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#include "cal_pdos_multik.h"

#include "source_base/parallel_reduce.h"

#include "source_base/module_external/blas_connector.h"

#include "source_base/module_external/scalapack_connector.h"

#include "write_orb_info.h"

#include "source_base/global_function.h"

#include "source_base/global_variable.h"

#include "source_pw/module_pwdft/global.h"

#include "source_lcao/hamilt_lcao.h"

void ModuleIO::cal_pdos(

const psi::Psi<std::complex<double>>* psi,

hamilt::Hamilt<std::complex<double>>* p_ham,

const Parallel_Orbitals& pv,

const UnitCell& ucell,

const K_Vectors& kv,

const int nspin0,

const int nbands,

const ModuleBase::matrix& ekb,

const double& emax,

const double& emin,

const double& dos_edelta_ev,

const double& bcoeff)

{

ModuleBase::TITLE("ModuleIO", "cal_pdos_multik");

assert(nspin0>0);

assert(emax>=emin);

assert(dos_edelta_ev>0.0);

const int npoints = static_cast<int>(std::floor((emax - emin) / dos_edelta_ev));

const int nlocal = PARAM.globalv.nlocal;

ModuleBase::matrix* pdosk = new ModuleBase::matrix[nspin0];

for (int is = 0; is < nspin0; ++is)

{

pdosk[is].create(nlocal, npoints, true);

}

ModuleBase::matrix* pdos = new ModuleBase::matrix[nspin0];

for (int is = 0; is < nspin0; ++is)

{

pdos[is].create(nlocal, npoints, true);

}

const double a = bcoeff;

const double b = sqrt(ModuleBase::TWO_PI) * a;

std::complex<double>* waveg = new std::complex<double>[nlocal];

double* Gauss = new double[npoints]();

for (int is = 0; is < nspin0; ++is)

{

std::vector<ModuleBase::ComplexMatrix> mulk;

mulk.resize(1);

mulk[0].create(pv.ncol, pv.nrow);

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

{

if (is == kv.isk[ik])

{

// calculate SK for current k point

const std::complex<double>* sk = nullptr;

// collumn-major matrix

const int hk_type = 1;

if (PARAM.inp.nspin == 4)

{

dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)

->updateSk(ik, hk_type);

sk = dynamic_cast<const hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>*>(p_ham)

->getSk();

}

else

{

dynamic_cast<hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham)

->updateSk(ik, hk_type);

sk = dynamic_cast<const hamilt::HamiltLCAO<std::complex<double>, double>*>(p_ham)

->getSk();

}

psi->fix_k(ik);

psi::Psi<std::complex<double>> Dwfc(1,

psi->get_nbands(),

psi->get_nbasis(),

true);

std::complex<double>* p_dwfc = Dwfc.get_pointer();

for (int index = 0; index < Dwfc.size(); ++index)

{

p_dwfc[index] = conj(psi->get_pointer()[index]);

}

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

{

ModuleBase::GlobalFunc::ZEROS(waveg, nlocal);

ModuleBase::GlobalFunc::ZEROS(Gauss, npoints);

for (int n = 0; n < npoints; ++n)

{

double en = emin + n * dos_edelta_ev;

double en0 = ekb(ik, i) * ModuleBase::Ry_to_eV;

double de = en - en0;

double de2 = 0.5 * de * de;

Gauss[n] = kv.wk[ik] * exp(-de2 / a / a) / b;

}

const int nb = i + 1;

#ifdef __MPI

const double one_float[2] = {1.0, 0.0};

const double zero_float[2] = {0.0, 0.0};

const int one_int = 1;

const char T_char = 'T';

pzgemv_(&T_char,

&PARAM.globalv.nlocal,

&one_float[0],

sk,

&one_int,

pv.desc,

p_dwfc,

&one_int,

&nb,

pv.desc,

&one_int,

&zero_float[0],

mulk[0].c,

&one_int,

&nb,

pv.desc,

&one_int);

#endif

for (int j = 0; j < PARAM.globalv.nlocal; ++j)

{

if (pv.in_this_processor(j, i))

{

const int ir = pv.global2local_row(j);

const int ic = pv.global2local_col(i);

waveg[j] = mulk[0](ic, ir) * psi[0](ic, ir);

const double x = waveg[j].real();

BlasConnector::axpy(npoints, x, Gauss, 1, pdosk[is].c + j * pdosk[is].nc, 1);

}

} // ib

} // if

} // ik

#ifdef __MPI

// reduce the results into pdos[is].c

const int num = PARAM.globalv.nlocal * npoints;

MPI_Reduce(pdosk[is].c, pdos[is].c, num, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD);

#endif

} // is

delete[] pdosk;

delete[] waveg;

delete[] Gauss;

if (GlobalV::MY_RANK == 0)

{

print_tdos_multik(pdos, nlocal, npoints, emin, dos_edelta_ev);

print_pdos_multik(ucell, pdos, nlocal, npoints, emin, dos_edelta_ev);

ModuleIO::write_orb_info(&ucell);

}

delete[] pdos;

}

void ModuleIO::print_tdos_multik(

const ModuleBase::matrix* pdos,

const int nlocal,

const int npoints,

const double& emin,

const double& dos_edelta_ev)

{

std::stringstream ps;

ps << PARAM.globalv.global_out_dir << "TDOS.dat";

std::ofstream ofs1(ps.str().c_str());

if (PARAM.inp.nspin == 1 || PARAM.inp.nspin == 4)

{

for (int n = 0; n < npoints; ++n)

{

double y = 0.0;

double en = emin + n * dos_edelta_ev;

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

{

y += pdos[0](i, n);

}

ofs1 << std::setw(20) << en << std::setw(30) << y << std::endl;

}

else if (PARAM.inp.nspin == 2)

{

for (int n = 0; n < npoints; ++n)

{

double y = 0.0;

double z = 0.0;

double en = emin + n * dos_edelta_ev;

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

{

y += pdos[0](i, n);

z += pdos[1](i, n);

}

ofs1 << std::setw(20) << en << std::setw(30) << y << std::setw(30) << z << std::endl;

}

ofs1.close();

}

void ModuleIO::print_pdos_multik(

const UnitCell& ucell,

const ModuleBase::matrix* pdos,

const int nlocal,

const int npoints,

const double& emin,

const double& dos_edelta_ev)

{

ModuleBase::TITLE("ModuleIO", "print_pdos_multik");

std::stringstream as;

as << PARAM.globalv.global_out_dir << "PDOS.dat";

std::ofstream ofs2(as.str().c_str());

ofs2 << "<pdos>" << std::endl;

ofs2 << "<nspin>" << PARAM.inp.nspin << "</nspin>" << std::endl;

if (PARAM.inp.nspin == 4)

{

ofs2 << "<norbitals>" << std::setw(2) << nlocal / 2 << "</norbitals>" << std::endl;

}

else

{

ofs2 << "<norbitals>" << std::setw(2) << nlocal << "</norbitals>" << std::endl;

}

ofs2 << "<energy_values units=\"eV\">" << std::endl;

for (int n = 0; n < npoints; ++n)

{

double y = 0.0;

double en = emin + n * dos_edelta_ev;

ofs2 << std::setw(20) << en << std::endl;

}

ofs2 << "</energy_values>" << std::endl;

for (int i = 0; i < ucell.nat; i++)

{

int a = ucell.iat2ia[i];

int t = ucell.iat2it[i];

Atom* atom1 = &ucell.atoms[t];

const int s0 = ucell.itiaiw2iwt(t, a, 0);

for (int j = 0; j < atom1->nw; ++j)

{

const int L1 = atom1->iw2l[j];

const int N1 = atom1->iw2n[j];

const int m1 = atom1->iw2m[j];

const int w = ucell.itiaiw2iwt(t, a, j);

ofs2 << "<orbital" << std::endl;

ofs2 << std::setw(6) << "index=\"" << std::setw(40) << w + 1 << "\"" << std::endl;

ofs2 << std::setw(5) << "atom_index=\"" << std::setw(40) << i + 1 << "\"" << std::endl;

ofs2 << std::setw(8) << "species=\"" << ucell.atoms[t].label << "\"" << std::endl;

ofs2 << std::setw(2) << "l=\"" << std::setw(40) << L1 << "\"" << std::endl;

ofs2 << std::setw(2) << "m=\"" << std::setw(40) << m1 << "\"" << std::endl;

ofs2 << std::setw(2) << "z=\"" << std::setw(40) << N1 + 1 << "\"" << std::endl;

ofs2 << ">" << std::endl;

ofs2 << "<data>" << std::endl;

if (PARAM.inp.nspin == 1)

{

for (int n = 0; n < npoints; ++n)

{

ofs2 << std::setw(13) << pdos[0](w, n) << std::endl;

}

else if (PARAM.inp.nspin == 2)

{

for (int n = 0; n < npoints; ++n)

{

ofs2 << std::setw(20) << pdos[0](w, n) << std::setw(30) << pdos[1](w, n) << std::endl;

}

else if (PARAM.inp.nspin == 4)

{

int w0 = w - s0;

for (int n = 0; n < npoints; ++n)

{

ofs2 << std::setw(20) << pdos[0](s0 + 2 * w0, n) + pdos[0](s0 + 2 * w0 + 1, n) << std::endl;

}

ofs2 << "</data>" << std::endl;

ofs2 << "</orbital>" << std::endl;

}// end j

}// end i

ofs2 << "</pdos>" << std::endl;

ofs2.close();

}

abacus-develop/source/source_io/cal_pdos_multik.cpp at develop · pplab/abacus-develop · GitHub

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