pengwann.interactions.AtomicInteractionContainer.with_integrals

interactions.AtomicInteractionContainer.with_integrals(energies, mu, resolve_orbitals=False, valence_counts=None)

Return an updated container with integrated descriptors for all interactions.

The valence_counts argument may be provided in order to compute atomic charges for all on-site interactions.

Parameters:

energiesndarray of float

The discrete energies at which the density of states and all derived descriptors have been evaluated.

mufloat

The Fermi level

resolve_orbitalsbool, optional

If True, integrate descriptors for individual WannierInteraction objects as well as each overall AtomicInteraction. Defaults to False.

valence_countsdict of {strint} pairs or None, optional

The number of valence electrons associated with each atomic species according to the pseudopotentials employed in the prior ab initio calculation. This is used to compute atomic charges and pertains solely to on-site interactions. Defaults to None.

Returns:

container_with_integralsAtomicInteractionConatiner

A new AtomicInteractionContainer with each AtomicInteraction now being associated with its integrated descriptors.