pengwann.geometry.identify_onsite_interactions

geometry.identify_onsite_interactions(geometry, symbols)

Identify all on-site interactions for a set of atomic species.

Parameters:

geometryGeometry

The structure in which to identify on-site interactions.

symbolstuple of str

The atomic species to return interactions for. These should match one or more of the atomic species present in geometry.

Returns:

interactionsAtomicInteractionContainer

The on-site/diagonal AtomicInteraction objects associated with each symbol in symbols.

See also

Geometry.from_xyz

pengwann.descriptors.DescriptorCalculator.assign_descriptors

Compute descriptors for a set of on-site interactions.

Notes

In the context of pengwann, an on-site/diagonal interaction is simply a 2-body interaction between atoms or individual Wannier functions in which atom i == atom j or Wannier function i == Wannier function j.