3.9.10. horton.part.symmetry – Symmetry analysis of atoms-in-molecules results¶

horton.part.symmetry.symmetry_analysis(coordinates, cell, symmetry, aim_results)

Compute averages and standard deviations on AIM results of equivalent atoms

Arguments:

coordinates
An (N, 3) array of atomic coordinates that adhere (with some minor deviation) to this symmetry.
cell
A Cell instance describing the periodic boundary conditions
symmetry
The symmetry descriptor that is used to find the equivalent atoms.
aim_results
A dictionary with AIM results. The following fields are supported (and the rest gets ignored): ‘charges’, ‘populations’, ‘pseudo_populations’, ‘cartesian_multipoles’, ‘radial_moments’, ‘volumes’, ‘volume_ratios’, ‘c6s’. (See partitioning schemes for more details about these fields.)

Returns: a dictionary with the above keys but where each item is an array with the corresponding statistical analysis. The dimension of this array is one higher:

• first dimension: number if unique atoms in the primitive unit, instead of the number of atoms in the full molecule
• second dimension: index can be 0 or 1. 0 refers to the mean over all equivalent atoms. 1 refers to the standard deviation
• remaining dimensions are borrowed from the origin data in aim_results.