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Bug fix in projwfc calculator #227

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Bug fix in projwfc calculator #227

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3 changes: 2 additions & 1 deletion src/koopmans/calculators/_projwfc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -75,7 +75,8 @@ def generate_dos(self) -> GridDOSCollection:
# The filename does not encode the principal quantum number n. In order to recover this number, we compare
# the reported angular momentum quantum number l against the list of expected orbitals, and infer n
# assuming only that the file corresponding to nl will come before (n+1)l
orbitals = copy.copy(self._expected_orbitals[atom.symbol])
label = atom.symbol + str(atom.tag) if atom.tag > 0 else atom.symbol
orbitals = copy.copy(self._expected_orbitals[label])
for filename in filenames:
# Infer l from the filename
subshell = filename.name[-2]
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7 changes: 4 additions & 3 deletions src/koopmans/pseudopotentials.py
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Original file line number Diff line number Diff line change
Expand Up @@ -160,14 +160,15 @@ def expected_subshells(atoms: Atoms, pseudopotentials: Dict[str, str],

expected_orbitals = {}
for atom in atoms:
if atom.symbol in expected_orbitals:
label = atom.symbol + str(atom.tag) if atom.tag > 0 else atom.symbol
if label in expected_orbitals:
continue
pseudo_file = pseudopotentials[atom.symbol]
pseudo_file = pseudopotentials[label]
z_core = atom.number - valence_from_pseudo(pseudo_file, pseudo_dir)
if z_core in z_core_to_first_orbital:
first_orbital = z_core_to_first_orbital[z_core]
else:
raise ValueError(f'Failed to identify the subshells of the valence of {pseudo_file}')
all_orbitals = list(z_core_to_first_orbital.values()) + ['5d', '6p', '6d']
expected_orbitals[atom.symbol] = sorted(all_orbitals[all_orbitals.index(first_orbital):])
expected_orbitals[label] = sorted(all_orbitals[all_orbitals.index(first_orbital):])
return expected_orbitals
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