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perf: use einsum to calculate virial #4746

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Merged
wanghan-iapcm merged 2 commits into from
May 21, 2025
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perf: use einsum to calculate virial #4746

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perf: use einsum to calculate virial
caic99 May 19, 2025
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[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] May 19, 2025
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4 changes: 3 additions & 1 deletion deepmd/pd/model/model/transform_output.py
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Expand Up @@ -82,7 +82,9 @@ def task_deriv_one(
assert extended_force is not None
extended_force = -extended_force
if do_virial:
extended_virial = extended_force.unsqueeze(-1) @ extended_coord.unsqueeze(-2)
extended_virial = paddle.einsum(
"...ik,...ij->...ikj", extended_force, extended_coord
)
# the correction sums to zero, which does not contribute to global virial
if do_atomic_virial:
extended_virial_corr = atomic_virial_corr(extended_coord, atom_energy)
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2 changes: 1 addition & 1 deletion deepmd/pt/model/model/transform_output.py
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Original file line number Diff line number Diff line change
Expand Up @@ -85,7 +85,7 @@ def task_deriv_one(
assert extended_force is not None
extended_force = -extended_force
if do_virial:
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extended_virial = extended_force.unsqueeze(-1) @ extended_coord.unsqueeze(-2)
extended_virial = torch.einsum("...ik,...ij->...ikj", extended_force, extended_coord)
# the correction sums to zero, which does not contribute to global virial
if do_atomic_virial:
extended_virial_corr = atomic_virial_corr(extended_coord, atom_energy)
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