principia_materia.representation.disp_cluster_rep module

class principia_materia.representation.disp_cluster_rep.DispClusterRep(cluster, pg, orthogonalize_shifts=False, remove_shifts=False, center=False, tol=1e-06)

Bases: BaseRepresentation

Representation of the displacements of atoms in a cluster.

Computes the point group representation of the displacements of atoms in a cluster.

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

  • orthogonalize_shifts (bool, optional, default to False) – Whether to orthogonalize shift modes.

  • remove_shifts (bool, optional, default to False) – Whether to remove shift modes after orthogonalization.

  • 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.

orthogonalize_shift_modes(remove=False)

Find the shift modes in the cluster and orthogonalize irreducible with respect to those shift modes.

Parameters:

remove (bool, optional, default to False) – Whether to remove shift modes after orthogonalization.