ConfigEnumLocalOccupationsReference#

class libcasm.enumerate.ConfigEnumLocalOccupationsReference(

event_info: OccEventSymInfo,

event_supercell_info: OccEventSupercellSymInfo,

initial: list[LocalConfiguration],

prim_local_orbits: list[list[list[Cluster]]] = None,

)[source]#

Bases: object

Data structure for storing contextual information common for results from ConfigEnumLocalOccupations.

Reference is used to store information about the background configurations that is common to all results from the enumeration of local perturbations. Individual results are returned as instances of Result.

Methods

to_dict

Represent the ConfigEnumLocalOccupationsReference as a Python dict.

Attributes

event_info	Shared information about the OccEvent.
event_supercell_info	Information about the OccEvent with respect to the supercell.
initial	The list of initial LocalConfiguration before perturbations.
super_background	The super configurations formed by filling the initial local configurations into the supercell, where the events are placed at the same coordinates relative to the origin unit cell.
event	The events about which perturbations are enumerated, for each initial configuration.
event_trans_frac	The fractional translation from the origin unit cell to the position of the phenomenal cluster or event, for each initial configuration.
event_pos	The position of the phenomenal cluster or event in the supercell, as (unitcell_index, equivalent_index), for each initial configuration.
event_phenomenal_clusters	The phenomenal clusters, for each event in ConfigEnumLocalOccupationsReference.event.
event_sites	The linear site indices for the event sites, for each event in ConfigEnumLocalOccupationsReference.event.
sublattice_indices	The prim sublattice indices for the sites in the supercell.
asymmetric_unit_indices	The asymmetric unit indices for the sites in each initial configuration, where asymmetric_unit_indices[i_initial][l] gives the same integer value for all equivalent sites in the i_initial-th initial configuration.
occupation_indices	The occupation indices for the sites in each super configuration formed by filling the initial configurations into the supercell, where occupation_indices[i_initial][l] gives the occupation index for the l-th site in the i_initial-th super configuration.
prim_local_orbits	The local-cluster orbits about each equivalent event in the origin unit cell.
event_local_orbits	The local-cluster orbits for each event around which perturbations are made, where event_local_orbits[i_initial][i_local_orbit][i_cluster] is the i_cluster-th cluster in the i_local_orbit-th local-cluster orbit about event[i_initial].