deepmd.tf.infer.ewald_recp

Contents

deepmd.tf.infer.ewald_recp#

Classes#

Evaluate the reciprocal part of the Ewald sum.

Module Contents#

class deepmd.tf.infer.ewald_recp.EwaldRecp(hh: float, beta: float)[source]#

Evaluate the reciprocal part of the Ewald sum.

hh[source]#

beta[source]#

sess[source]#

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