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Fix: support lmax of orbital 8,9
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source/module_cell/read_atoms.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1125,9 +1125,9 @@ void UnitCell::check_dtau() {
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void UnitCell::read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom)
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{
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// the maximum L is 7, according to the basissetexchange https://www.basissetexchange.org/
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// there is no orbitals with L>7 presently
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const std::string spectrum = "SPDFGHIK";
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// the maximum L is 9 like cc-pV9Z, according to the basissetexchange https://www.basissetexchange.org/
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// there is no orbitals with L>9 presently
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const std::string spectrum = "SPDFGHIKLM";
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std::ifstream ifs(orb_file.c_str(), std::ios::in); // pengfei 2014-10-13
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// mohan add return 2021-04-26
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if (!ifs)

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