make_local_cluster_specs#

libcasm.clusterography.make_local_cluster_specs(
xtal_prim: Prim,
phenomenal_cluster: Cluster,
max_length: list[float],
cutoff_radius: list[float],
custom_generators: list[ClusterOrbitGenerator] = [],
) → ClusterSpecs[source]#

Construct ClusterSpecs for local-cluster orbits around a cluster

Parameters:

  • xtal_prim (Prim) – The Prim structure

  • phenomenal_cluster (Cluster) – The orbit generating group is the subgroup of the prim factor group that leaves phenomenal_cluster invariant.

  • max_length (list[float]) – The maximum site-to-site distance to allow in clusters, by number of sites in the cluster. Example: [0.0, 0.0, 5.0, 4.0] specifies that pair clusters up to distance 5.0 and triplet clusters up to distance 4.0 should be included. The null cluster and point cluster values (elements 0 and 1) are arbitrary.

  • cutoff_radius (list[float]) – For local clusters, the maximum distance of sites from any phenomenal cluster site to include in the local environment, by number of sites in the cluster. The null cluster value (element 0) is arbitrary.

  • custom_generators (list[ClusterOrbitGenerator]=[]) – Specifies clusters that should be uses to construct orbits regardless of the max_length or cutoff_radius parameters

Returns:

cluster_specs – The resulting ClusterSpecs

Return type:

ClusterSpecs