get_atoms#

diffsims.utils.discretise_utils.get_atoms(Z, returnFunc=True, dtype='f8')[source]#

This function returns an approximation of the atom with atomic number Z using a list of Gaussians.

Parameters:
Zint

Atomic number of atom

returnFunc: bool, optional

If True (default) then returns functions for real/reciprocal space discretisation else returns the vectorial representation of the approximating Gaussians.

Returns:
obj1, obj2numpy.ndarray or function

Continuous atom is represented by: .. math:: ymapsto sum_i a[i]*exp(-b[i]*|y|^2)

This is data table 3 from ‘Robust Parameterization of
Elastic and Absorptive Electron Atomic Scattering
Factors’ by L.-M. Peng, G. Ren, S. L. Dudarev and

    1. Whelan, 1996