jax_md_mod.custom_energy.lorentz_berthelot#
- lorentz_berthelot(idxs, species, sigma_dict, epsilon_dict)[source]#
Applies the Lorentz-Berthelot rule to a indices and species array.
The Lorentz-Berthelot rules [1] calculate the $sigma$ and $epsilon$ epsilon values from a given dictonary.
\[\sigma_{ij} = \frac{\sigma_{ii} + \sigma_{jj}}{2} \epsilon_{ij} = \sqrt{\epsilon_{ii} * \epsilon_{jj}}\]References