xnn.common.models.electrostatics.coulomb_ewald#

xnn.common.models.electrostatics.coulomb_ewald(charges, pos, cell, edge_index, r, alpha, cutoff, k_cutoff, k_e=14.39964547846902)[source]#

Per-atom Ewald Coulomb energies of one periodic structure, in eV.

The real-space sum over the neighbor list within cutoff, the reciprocal sum within k_cutoff and the self and background corrections (ewald_real(), ewald_reciprocal(), ewald_corrections()), times the Coulomb constant.

Parameters:

charges (Tensor) – Charges (N,).
pos (Tensor) – Positions (N, 3).
cell (Tensor) – Lattice vectors as rows (3, 3).
edge_index (Tensor) – Neighbor pairs (2, E) of this structure (both directions, with the periodic images the neighbor list provides).
r (Tensor) – Their distances (E,).
alpha (float) – See ewald_parameters().
cutoff (float) – See ewald_parameters().
k_cutoff (float) – See ewald_parameters().
k_e (float, optional) – The Coulomb constant, by default COULOMB_CONSTANT.

Returns:

(N,) in eV, float64.

Return type:

Tensor