cesmix-mit / InteratomicPotentials.jl

Contains methods and types for a variety interatomic potentials.
MIT License
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Neighborlist leads to double counting. #21

Closed dallasfoster closed 2 years ago

dallasfoster commented 2 years ago

The current implementation of the neighbor list leads to double counting as if two particles, i and j, are within the cutoff radius then the potential energy is calculated for both [i,j] and [j,i].