Lucky for you I actually wrote a script to do this about 10 years ago, but nobody seemed to need the functionality so we never made it a feature in the software.
The usage is pretty obvious; the return is a list (one entry per eigenstate) of arrays, which contain the "contributions" (projections) onto the angular momenta s, p, d, and f.
I tested with NH3 from the example in the manual (
https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html) and the run this slightly clumsy code
from PartialNorm import getPartialNorms
molecule = nlread("nh3.hdf5", MoleculeConfiguration)[0]
# HOMO state is 3
ix = 3
partial_norms = getPartialNorms(molecule, projection_atoms=[0])
print(partial_norms[ix])
partial_norms = getPartialNorms(molecule, projection_atoms=[1])
print(partial_norms[ix])
partial_norms = getPartialNorms(molecule, projection_atoms=[2])
print(partial_norms[ix])
partial_norms = getPartialNorms(molecule, projection_atoms=[3])
print(partial_norms[ix])
We can then see that the HOMO level derives almost 90% from Nitrogen (mostly p-states), but if we change to ix=4 we note that LUMO has a lot more H contributions (and the LUMO state is, as expected, dominated by s-states). Hopefully this is helpful for the analysis of your molecule too.
This function can be used for a lot of other cool things, like mapping out where s and p states dominate in the band structure of GaAs (RGB color scale mapped from spd contributions) as in the attached picture!
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