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Fix: support lmax of orbital 8,9 #5528

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merged 3 commits into from
Nov 20, 2024
Merged

Fix: support lmax of orbital 8,9 #5528

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97e504d
Fix: support lmax of orbital 8,9
QuantumMisaka Nov 19, 2024
d98090f
Enhance: throw with information when there are unexpected spetrum symbol
kirk0830 Nov 20, 2024
3c986a1
Merge pull request #1 from kirk0830/lmax9-safe
QuantumMisaka Nov 20, 2024
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36 changes: 24 additions & 12 deletions source/module_cell/read_atoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1125,16 +1125,16 @@ void UnitCell::check_dtau() {

void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom)
{
// the maximum L is 7, according to the basissetexchange https://www.basissetexchange.org/
// there is no orbitals with L>7 presently
const std::string spectrum = "SPDFGHIK";
// 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_QUIT("read_orb_file","ABACUS Cannot find the ORBITAL file (basis sets)");
ModuleBase::WARNING_QUIT("UnitCell::read_orb_file", "ABACUS Cannot find the ORBITAL file (basis sets)");
}
std::string word;
atom->nw = 0;
Expand All @@ -1156,21 +1156,33 @@ void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_r
{
ModuleBase::GlobalFunc::READ_VALUE(ifs, atom->Rcut);
}
for (int i = 0; i < spectrum.size(); i++)
if (FmtCore::endswith(word, "orbital-->"))
{
if (word == spectrum.substr(i, 1) + "orbital-->")
bool valid = false;
for (int i = 0; i < spectrum.size(); i++)
{
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]);
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_QUIT("UnitCell::read_orb_file",
"ABACUS does not support numerical atomic orbital with L > 9, "
"or an invalid orbital label is found in the ORBITAL file.");
}
}
}
ifs.close();
if(!atom->nw)
{
ModuleBase::WARNING_QUIT("read_orb_file","get nw = 0");
ModuleBase::WARNING_QUIT("UnitCell::read_orb_file","get nw = 0");
}
}
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