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Minor update for symfc log
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atztogo committed Jun 19, 2024
1 parent 781c96c commit 28bfc2c
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions phono3py/cui/load.py
Original file line number Diff line number Diff line change
Expand Up @@ -442,17 +442,20 @@ def compute_force_constants_from_datasets(
fc_calculator=fc_calculator,
fc_calculator_options=fc_calculator_options,
)
if log_level and symmetrize_fc:
if log_level and symmetrize_fc and fc_calculator is None:
print("fc3 was symmetrized.")

if not read_fc["fc2"] and (ph3py.dataset or ph3py.phonon_dataset):
if (
ph3py.phonon_supercell_matrix is None
and fc_calculator == "alm"
and fc_calculator in ("alm", "symfc")
and ph3py.fc2 is not None
):
if log_level:
print("fc2 that was fit simultaneously with fc3 by ALM is used.")
if fc_calculator == "alm":
print("fc2 that was fit simultaneously with fc3 by ALM is used.")
elif fc_calculator == "symfc":
print("fc2 that was fit simultaneously with fc3 by symfc is used.")
else:
ph3py.produce_fc2(
symmetrize_fc2=symmetrize_fc,
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