pengwann.interactions.AtomicInteraction.with_integrals

interactions.AtomicInteraction.with_integrals(energies, mu, resolve_orbitals=False, valence_count=None)

Return a new AtomicInteraction object with integrated descriptors.

The valence_count argument may be provided in order to compute atomic charges for 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 the total AtomicInteraction. Defaults to False.

valence_countint or None, optional

The number of valence electrons associated with the interaction according to the pseudopotentials employed in the prior ab initio calculation. This is used to compute atomic charges and only really makes sense for on-site interactions. Defaults to None.

Returns:

interaction_with_integralsAtomicInteraction

A new AtomicInteraction object with the integrated descriptors passed to the relevant attributes.