deepmd.tf.infer.ewald_recp

Module Contents

Classes

EwaldRecp

Evaluate the reciprocal part of the Ewald sum.
class deepmd.tf.infer.ewald_recp.EwaldRecp(hh, beta)[source]

Evaluate the reciprocal part of the Ewald sum.

eval(coord: numpy.ndarray, charge: numpy.ndarray, box: numpy.ndarray) → Tuple[numpy.ndarray, numpy.ndarray, numpy.ndarray][source]

Evaluate.

Parameters:
coord

The coordinates of atoms

charge

The atomic charge

box

The simulation region. PBC is assumed

Returns:
e

The energy

f

The force

v

The virial