get_atoms

diffsims.utils.discretise_utils.get_atoms(Z, returnFunc=True, dtype='f8')

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

Parameters:

• Z (int) – 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, obj2 – Continuous atom is represented by: .. math:: ymapsto sum_i a[i]*exp(-b[i]*|y|^2)

Return type:

numpy.ndarray or function

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 M. J. Whelan, 1996