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Fix: support lmax of orbital 8,9 #5528

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Merged
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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6 changes: 3 additions & 3 deletions source/module_cell/read_atoms.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1125,9 +1125,9 @@ 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)
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