njzjz/deepmd-kit

compute the input for vaccm when remove_vaccum_contribution is set

Closed this issue · 0 comments

Idealy, the input for vaccum should be computed;
we consider it as always zero for convenience.
Needs a compute_input_stats for vaccum passed from the
descriptor.

Line: 460

):
xx = descriptor
if self.remove_vaccum_contribution is not None:
# TODO: compute the input for vaccm when remove_vaccum_contribution is set
# Idealy, the input for vaccum should be computed;
# we consider it as always zero for convenience.
# Needs a compute_input_stats for vaccum passed from the
# descriptor.
xx_zeros = torch.zeros_like(xx)
else:
xx_zeros = None