atomistic.EnergyEwald

class atomistic.EnergyEwald(*args: Any, **kwargs: Any)[source]

Compute the Coulomb energy of a set of point charges inside a periodic box. Only works for periodic boundary conditions in all three spatial directions and orthorhombic boxes.

Parameters:

  • alpha (float) – Ewald alpha.

  • k_max (int) – Number of lattice vectors.

  • energy_unit (str/float) – Units used for the energy.

  • position_unit (str/float) – Units used for lengths and positions.

  • output_key (str) – Name of the energy property in the output.

  • charges_key (str) – Key of partial charges in the input batch.

  • use_neighbors_lr (bool) – Whether to use standard or long range neighbor list elements (default = True).

  • screening_fn (optional, float) – Apply a screening function to the real space interaction.