Charge Analysis

class aimstools.postprocessing.charge_analysis.HirshfeldReader(output)[source]

Bases: aimstools.postprocessing.output_reader.FHIAimsOutputReader

A simple class to evaluate Hirshfeld charge analysis from AIMS.

Parameters:

output (pathlib object) – Directory of outputfile or outputfile.
Variables:
  • charges (dict) – Dictionary of (index, species) tuples and hirshfeld charges.
  • tot_charges (dict) – Dictionary of species and summed hirshfeld charges.
read_charges()[source]
sum_charges(fragment_indices=[])[source]

Sums charges of given indices of atoms for the same species.

Parameters:filter (list) – List of atom indices. If None, all atoms of same species will be summed up.