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always prepare orb files no matter if is LCAO job
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root committed Oct 15, 2024
1 parent 4c0f0ed commit 0cb066e
Showing 1 changed file with 1 addition and 7 deletions.
8 changes: 1 addition & 7 deletions fpop/abacus.py
Original file line number Diff line number Diff line change
Expand Up @@ -454,21 +454,15 @@ def write_pporb(self,element_list : List[str]):
List[List]
a list of the list of pp files, and orbital files
"""
need_orb = False
if self._input.get("basis_type","pw").lower() in ["lcao","lcao_in_pw"]:
need_orb = True
pp,orb = [],[]
for ielement in element_list:
if ielement in self._pp_files:
Path(self._pp_files[ielement][0]).write_text(self._pp_files[ielement][1])
pp.append(self._pp_files[ielement][0])
if need_orb and ielement in self._orb_files:
if ielement in self._orb_files:
Path(self._orb_files[ielement][0]).write_text(self._orb_files[ielement][1])
orb.append(self._orb_files[ielement][0])

if not orb:
orb = None

return [pp,orb]

def write_deepks(self):
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