scine_autocas.autocas_utils.cas_combination

Combine active spaces and occupation lists.

These functions allow the combination of multiple active spaces along a reaction coordinate through orbital maps.

Functions

combine_active_spaces(occupations, ...)	Combine multiple active spaces (e.g., from points along a reaction coordinate) with an orbital map.
transform_orbital_groups(orbital_groups)	Transform the orbital mapping in terms of groups to a map of orbitals to groups. Parameters: ----------- orbital_groups : List[List[List[int]]] The list of orbital groups. Returns: -------- A matrix (orbitals x systems) containing the group indices for each orbital.

scine_autocas.autocas_utils.cas_combination.transform_orbital_groups(orbital_groups)

Transform the orbital mapping in terms of groups to a map of orbitals to groups. Parameters: ———–

orbital_groupsList[List[List[int]]]

The list of orbital groups.

A matrix (orbitals x systems) containing the group indices for each orbital.

scine_autocas.autocas_utils.cas_combination.combine_active_spaces(occupations, active_spaces, orbital_groups)

Combine multiple active spaces (e.g., from points along a reaction coordinate) with an orbital map.