- 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 (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.
potential – Linear superposition of electrostatic potential [V*Angs]
- Return type
~numpy.ndarray, dtype float
three-dimensional electrostatic potential of an infinite crystal.