aim2dat.strct.ext_analysis.prdf

Calculate partial radial distribution function.

Module Contents

Functions

calculate_prdf(→ Tuple[dict, dict])

Calculate the partial radial distribution function. The calculation is based on:
aim2dat.strct.ext_analysis.prdf.calculate_prdf(structure: aim2dat.strct.strct.Structure, r_max: float = 20.0, delta_bin: float = 0.005, distinguish_kinds: bool = False) → tuple[dict, dict][source]

Calculate the partial radial distribution function. The calculation is based on: doi:10.1103/PhysRevB.89.205118.

Parameters:

  • structure (aim2dat.strct.Structure) – Structure object.

  • r_max (float (optional)) – Cut-off value for the maximum distance between two atoms in angstrom.

  • delta_bin (float (optional)) – Bin size to descritize the function in angstrom.

  • distinguish_kinds (bool (optional)) – Whether different kinds should be distinguished e.g. Ni0 and Ni1 would be considered as different elements if True.

Returns:

  • element_prdf (dict) – Dictionary containing all partial radial distribution functions of the structure summed over all atoms of the same element.

  • atomic_prdf (dict) – Dictionary containing all individual partial radial distribution functions for each atomic site.