#include "read_orb.h"

#include "source_base/formatter.h"

namespace elecstate {

bool read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom)

{

// the maximum L is 9 like cc-pV9Z, according to the

// basissetexchange https://www.basissetexchange.org/

// there is no orbitals with L>9 presently

const std::string spectrum = "SPDFGHIKLM";

std::ifstream ifs(orb_file.c_str(), std::ios::in); // pengfei 2014-10-13

// mohan add return 2021-04-26

if (!ifs)

{

std::cout << " Element index " << it+1 << std::endl;

std::cout << " orbital file: " << orb_file << std::endl;

ModuleBase::WARNING("elecstate::read_orb_file",

"cannot open the ORBITAL file (NAO basis sets)");

return false;

}

std::string word;

atom->nw = 0;

while (ifs.good())

{

ifs >> word;

if (word == "Element") // pengfei Li 16-2-29

{

ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->label_orb);

}

if (word == "Lmax")

{

ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->nwl);

atom->l_nchi.resize(atom->nwl+1, 0);

}

// assert(atom->nwl<10); // cannot understand why restrict the maximum value of atom->nwl

if (word == "Cutoff(a.u.)") // pengfei Li 16-2-29

{

ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->Rcut);

}

if (FmtCore::endswith(word, "orbital-->"))

{

bool valid = false;

for (int i = 0; i < spectrum.size(); i++)

{

if (word == spectrum.substr(i, 1) + "orbital-->")

{

ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->l_nchi[i]);

atom->nw += (2*i + 1) * atom->l_nchi[i];

std::stringstream ss;

ss << "L=" << i << ", number of zeta";

ModuleBase::GlobalFunc::OUT(ofs_running,ss.str(),atom->l_nchi[i]);

valid = true;

break;

}

}

if (!valid)

{

ModuleBase::WARNING("elecstate::read_orb_file",

"ABACUS does not support NAO with L > 9, "

"or an invalid orbital label is found in the ORBITAL file.");

return false;

}

}

}

ifs.close();

if(!atom->nw)

{

ModuleBase::WARNING("elecstate::read_orb_file","get nw = 0, check the ORBITAL file");

return false;

}

return true;

}

}