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ignore drdq when generalized force loss is not set #2807

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Sep 12, 2023
Merged

ignore drdq when generalized force loss is not set #2807

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15 changes: 8 additions & 7 deletions deepmd/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -121,13 +121,14 @@
)
# drdq: the partial derivative of atomic coordinates w.r.t. generalized coordinates
# TODO: could numb_generalized_coord decided from the training data?
add_data_requirement(
"drdq",
self.numb_generalized_coord * 3,
atomic=True,
must=False,
high_prec=False,
)
if self.has_gf > 0:
add_data_requirement(

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"drdq",
self.numb_generalized_coord * 3,
atomic=True,
must=False,
high_prec=False,
)
if self.enable_atom_ener_coeff:
add_data_requirement(
"atom_ener_coeff",
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