xnn.common.models.electrostatics.ewald_corrections

xnn.common.models.electrostatics.ewald_corrections(charges, alpha, volume)

Self and neutralizing-background terms per atom, float64.

-alpha / sqrt(pi) q_i^2 removes the interaction of each Gaussian with its own point charge, and -pi / (2 alpha^2 V) q_i Q (Q the net charge, summing to -pi Q^2 / (2 alpha^2 V)) the energy of the uniform background that neutralizes a charged cell.

Parameters:

• charges (Tensor)

• alpha (float)

• volume (Tensor)

Return type:

Tensor