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

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#include "cell_index.h"

#include "source_base/name_angular.h"

#include "source_base/tool_quit.h"

#include <stdexcept>

CellIndex::CellIndex(const std::vector<std::string>& atomLabels_in,

const std::vector<int>& atomCounts_in,

const std::vector<std::vector<int>>& lnchiCounts_in,

const int& nspin)

: atomLabels(atomLabels_in), atomCounts(atomCounts_in), lnchiCounts(lnchiCounts_in)

{

if (this->check_nspin(nspin))

{

this->npol_ = (nspin == 4) ? 2 : 1;

}

this->check_atomCounts();

this->cal_orbitalCounts();

}

int CellIndex::get_ntype()

{

return this->atomCounts.size();

}

int CellIndex::get_nat()

{

int nat = 0;

for (int it = 0; it < this->atomCounts.size(); ++it)

{

nat += this->atomCounts[it];

}

return nat;

}

int CellIndex::get_nat(int it)

{

return this->atomCounts[it];

}

int CellIndex::get_nw()

{

int nw = 0;

for (int it = 0; it < this->orbitalCounts.size(); ++it)

{

nw += this->orbitalCounts[it] * this->atomCounts[it] * this->npol_;

}

return nw;

}

int CellIndex::get_nw(int iat)

{

int it = this->iat2it(iat);

return this->orbitalCounts[it];

}

int CellIndex::get_iwt(int iat, int orbital_index)

{

if (iat < 0 || iat >= this->get_nat())

{

ModuleBase::WARNING_QUIT("SpinConstrain::get_iwt", "iat out of range [0, nat)");

}

int it = this->iat2it(iat);

int ia = this->iat2ia(iat);

if (orbital_index < 0 || orbital_index >= this->orbitalCounts[it] * this->npol_)

{

ModuleBase::WARNING_QUIT("SpinConstrain::get_iwt", "orbital index out of range [0, atom_nw*npol)");

}

int iwt = 0;

for (int it0 = 0; it0 < this->orbitalCounts.size(); ++it0)

{

if (it0 == it)

{

break;

}

iwt += this->orbitalCounts[it0] * this->atomCounts[it0] * this->npol_;

}

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

{

iwt += this->orbitalCounts[it] * this->npol_;

}

iwt += orbital_index;

return iwt;

}

int CellIndex::get_maxL(int iat)

{

int it = this->iat2it(iat);

return this->lnchiCounts[it].size() - 1;

}

/// @brief get nchi

int CellIndex::get_nchi(int iat, int L)

{

int it = this->iat2it(iat);

if (L < 0 || L >= this->lnchiCounts[it].size())

{

ModuleBase::WARNING_QUIT("CellIndex::get_nchi", "L out of range [0, maxL]");

}

return this->lnchiCounts[it][L];

}

void CellIndex::check_atomCounts()

{

if (!this->atomCounts.size())

{

ModuleBase::WARNING_QUIT("CellIndex::check_atomCounts", "atomCounts is not set");

}

if (this->get_nat() <= 0)

{

ModuleBase::WARNING_QUIT("CellIndex::check_atomCounts", "nat <= 0");

}

for (int it = 0; it < this->atomCounts.size(); ++it)

{

if (this->atomCounts[it] <= 0)

{

ModuleBase::WARNING_QUIT("CellIndex::check_atomCounts", "number of atoms <= 0 for some element");

}

std::string CellIndex::get_atom_label(int iat, bool order)

{

int it = this->iat2it(iat);

int ia = this->iat2ia(iat);

std::string atomType = atomLabels[it];

if (order)

return atomType + std::to_string(ia + 1);

return atomType;

}

int CellIndex::iat2it(int iat)

{

int running_iat = 0;

int it = -1; // Tracks the index of the atom in atomLabels

// Find the type of atom associated with the total order

for (int i = 0; i < this->atomCounts.size(); ++i)

{

if (running_iat + atomCounts[i] > iat)

{

it = i;

break;

}

running_iat += atomCounts[i];

}

if (it == -1)

{

ModuleBase::WARNING_QUIT("CellIndex::get_atom_label", "iat out of range [0, nat)");

}

return it;

}

int CellIndex::iat2ia(int iat)

{

int it = this->iat2it(iat);

// sum of atoms of previous types

int running_iat = 0;

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

{

running_iat += atomCounts[i];

}

return iat - running_iat;

}

int CellIndex::iw2l(int iat, int iw)

{

int it = this->iat2it(iat);

int maxL = this->lnchiCounts[it].size() - 1;

for (int L = 0; L <= maxL; ++L)

{

int nchi = this->lnchiCounts[it][L];

int blockSize = nchi * (2 * L + 1);

if (iw < blockSize)

{

return L;

}

iw -= blockSize;

if (iw < 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

if (iw >= 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

throw std::out_of_range(std::string(__FILE__)+" line "+std::to_string(__LINE__));

}

int CellIndex::iw2z(int iat, int iw)

{

int it = this->iat2it(iat);

int maxL = this->lnchiCounts[it].size() - 1;

for (int L = 0; L <= maxL; ++L)

{

int nchi = this->lnchiCounts[it][L];

int blockSize = nchi * (2 * L + 1);

if (iw < blockSize)

{

return iw / (2 * L + 1);

}

iw -= blockSize;

if (iw < 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

if (iw >= 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

throw std::out_of_range(std::string(__FILE__)+" line "+std::to_string(__LINE__));

}

int CellIndex::iw2m(int iat, int iw)

{

int it = this->iat2it(iat);

int maxL = this->lnchiCounts[it].size() - 1;

for (int L = 0; L <= maxL; ++L)

{

int nchi = this->lnchiCounts[it][L];

int blockSize = nchi * (2 * L + 1);

if (iw < blockSize)

{

return iw % (2 * L + 1);

}

iw -= blockSize;

if (iw < 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

if (iw >= 0)

{

ModuleBase::WARNING_QUIT("CellIndex::iw2l", "localized wave funciton index out of range [0, nw)");

}

throw std::out_of_range(std::string(__FILE__)+" line "+std::to_string(__LINE__));

}

bool CellIndex::check_nspin(int nspin)

{

if (nspin != 1 && nspin != 2 && nspin != 4)

{

ModuleBase::WARNING_QUIT("CellIndex::check_nspin", "nspin must be 1, 2, or 4");

}

return true;

}

void CellIndex::cal_orbitalCounts()

{

int ntype = this->lnchiCounts.size();

this->orbitalCounts.resize(ntype, 0);

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

{

int orbitalCount = 0;

for (int L = 0; L < this->lnchiCounts[it].size(); ++L)

{

orbitalCount += this->lnchiCounts[it][L] * (2 * L + 1);

}

this->orbitalCounts[it] = orbitalCount;

}

void CellIndex::write_orb_info(std::string out_dir)

{

std::stringstream os;

os << out_dir << "Orbital";

std::ofstream out(os.str().c_str());

out << std::setw(5) << "#io" << std::setw(8) << "spec" << std::setw(5) << "l" << std::setw(5) << "m" << std::setw(5)

<< "z" << std::setw(5) << "sym" << std::endl;

for (int iat = 0; iat < this->get_nat(); iat++)

{

for (int iw = 0; iw < this->get_nw(iat); ++iw)

{

const int L = this->iw2l(iat, iw);

const int Z = this->iw2z(iat, iw);

const int M = this->iw2m(iat, iw);

out << std::setw(5) << iat << std::setw(8) << this->get_atom_label(iat) << std::setw(5) << L << std::setw(5)

<< M << std::setw(5) << Z + 1 << std::setw(15) << ModuleBase::Name_Angular[L][M] << std::endl;

}

out << std::endl << std::endl;

out << std::setw(5) << "#io" << std::setw(2) << "=" << std::setw(2) << "Orbital index in supercell" << std::endl;

out << std::setw(5) << "#spec" << std::setw(2) << "=" << std::setw(2) << "Atomic species label" << std::endl;

out << std::setw(5) << "#l" << std::setw(2) << "=" << std::setw(2) << "Angular mumentum quantum number"

<< std::endl;

out << std::setw(5) << "#m" << std::setw(2) << "=" << std::setw(2) << "Magnetic quantum number" << std::endl;

out << std::setw(5) << "#z" << std::setw(2) << "=" << std::setw(2) << "Zeta index of orbital" << std::endl;

out << std::setw(5) << "#sym" << std::setw(2) << "=" << std::setw(2) << "Symmetry name of real orbital"

<< std::endl;

out.close();

}

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

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