cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
27 stars 6 forks source link

How to handle multiple cutoffs in a mixed potential #37

Open jrdegreeff opened 2 years ago

jrdegreeff commented 2 years ago

Our current implementation selects the maximum of all the component potential cutoffs (and then would use that for all components once we transistion to the new neighbor list interface). This seems to be a decent decision for combinations of similar potentials, but we might need to rethink this if we implement distance-based-switching mixed potentials in the future (as was suggested in #14). https://github.com/cesmix-mit/InteratomicPotentials.jl/blob/e57cd5b5c134197ea3028ef626593a180473e3d0/src/mixed/linear_combination_potential.jl#L18