skued.pelectrostatic

skued.pelectrostatic(crystal, x, y, bounds=None)

Projected electrostatic potential from a crystal calculated on a real-space mesh, assuming an infinite crystal in x and y. Projection axis is defined as the z-axis. To project the potential along a different axis, the crystal can be rotated with Crystal.transform.

Parameters
  • crystal (crystals.Crystal) –

  • x (~numpy.ndarray) – Real-space coordinates.

  • y (~numpy.ndarray) – Real-space coordinates.

  • bounds (iterable or None, optional) – Bounds of atom inclusion. Atoms with real-space z-position outside [ min(bounds), max(bounds) ) are not counted in the computation.

Returns

potential – Linear superposition of electrostatic potential [V*Angs]

Return type

~numpy.ndarray, dtype float

See also

electrostatic

three-dimensional electrostatic potential of an infinite crystal.