charge_density

Module for describing the nuclear and electronic charge density used as the electrostatic potential in multislice simulations.

Functions

add_point_charges_fourier(array, atoms[, ...])	Add the nuclear point charges in Reciprocal space.
integrate_gradient_fourier(array, cell[, ...])	Integrate an array representation of a gradient in 3D using Fourier-space integration.

Classes

ChargeDensityPotential(atoms[, ...])

The charge density potential is used to calculate the electrostatic potential from a set of core charges defined by an ASE Atoms object and corresponding electron charge density defined by a NumPy array.