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7 changes: 7 additions & 0 deletions aloha/aloha_writers.py
Original file line number Diff line number Diff line change
Expand Up @@ -1741,6 +1741,13 @@ def myHash(target_string):
else:
return 'ALOHA_%s%s' % (str(hash(target_string.lower())).replace('-','m'), suffix)

if tag:
# same normalisation as get_routine_name, which sorts the tag before
# building the routine name; without it a loop wavefunction that also
# carries a conjugation flag is CALLed as FFS4L3C1_2 while ALOHA writes
# FFS4C1L3_2.
tag.sort()

if tag and any(t.startswith('P') for t in tag[:-1]):
# propagator need to be the last entry for the tag
for i,t in enumerate(tag):
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