xnn.common.models.electrostatics.coulomb_pme

xnn.common.models.electrostatics.coulomb_pme(charges, pos, cell, edge_index, r, alpha, cutoff, accuracy, order, k_e=14.39964547846902)

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

As coulomb_ewald() with the reciprocal sum on a B-spline charge mesh sized for accuracy (pme_mesh(), pme_reciprocal()), in float64.

Parameters:

• charges (Tensor) – As in coulomb_ewald().

• pos (Tensor) – As in coulomb_ewald().

• cell (Tensor) – As in coulomb_ewald().

• edge_index (Tensor) – As in coulomb_ewald().

• r (Tensor) – As in coulomb_ewald().

• alpha (float) – As in coulomb_ewald().

• cutoff (float) – As in coulomb_ewald().

• accuracy (float) – Target relative accuracy of the mesh.

• order (int) – B-spline order (4: cubic).

• k_e (float, optional) – The Coulomb constant, by default COULOMB_CONSTANT.

Returns:

(N,) in eV, float64.

Return type:

Tensor