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.