Closed anreimer closed 1 year ago
The u-fraction returns NaN
. The reduced_density
is zero and reduced_density.powf(a)
(see here) returns NaN
. Looks like this is a bug in num-dual.
This can be reproduced with:
from num_dual import Dual64
Dual64.from_re(0.0)**1.0 # 0 + [0]ε
Dual64.from_re(0.0)**2.0 # 0 + [0]ε
Dual64.from_re(0.0)**1.5 # NaN + [NaN]ε
Since this seems to be caused by the uv-BH model actually not being differentiable sufficiently, there is nothing really to solve here, and I'm closing this issue.
Example in Python (as in lj_models.ipynb):
returns NaN m³/mol² Works for uv-B3 & uv-WCA implementation.