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