principia_materia.representation.cluster_rep module

class principia_materia.representation.cluster_rep.ClusterRep(cluster, pg, center=False, tol=1e-06)

Bases: BaseRepresentation

Representation of a cluster.

A representation of a cluster can be rotated by point group and stay invariant. The class can figure out how the atoms in the cluster get rotated around and build the point group representation of the cluster and perform standard group theory operations.

Parameters:

  • cluster (Cluster object or a structure file of Cluster) – The cluster to compute point group representation of.

  • pg (str or PointGroup object) – The point group.

  • center (bool, optional, default to False) – Whether to shift origin to center of the cluster.

  • tol (float, optional, default to 1.0E-6) – Error tolerence.