xnn.common.models.pme.pme_reciprocal

xnn.common.models.pme.pme_reciprocal(charges, pos, cell, alpha, mesh, order)

Per-atom reciprocal-space energies of one periodic structure, q_i phi(r_i) / 2.

Parameters:

• charges (Tensor) – Charges (N,).

• pos (Tensor) – Positions (N, 3), same dtype as charges.

• cell (Tensor) – Lattice vectors as rows (3, 3).

• alpha (float) – Splitting parameter.

• mesh (list of int) – Mesh dimensions (K_1, K_2, K_3).

• order (int) – B-spline order p.

Returns:

Energies (N,) in units of e^2 / Angstrom (multiply by the Coulomb constant), summing to E_rec of the module docstring.

Return type:

Tensor