Right now, for EmpiricalPotentials, the energies and forces are computed separately. If a user wanted both energies and forces, then they would need to recompute the neighborlist. It might be helpful to design a method that computes both energies and forces with a single neighborlist call.
Right now, for
EmpiricalPotential
s, the energies and forces are computed separately. If a user wanted both energies and forces, then they would need to recompute the neighborlist. It might be helpful to design a method that computes both energies and forces with a single neighborlist call.