principia_materia.representation.shift_mode module

class principia_materia.representation.shift_mode.ShiftMode(pg, orbitals, tol=1e-06)

Bases: BaseRepresentation

The point group representation of shift modes.

Parameters:

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

  • orbitals (list of str) – A list or orbitals. Shift mode vectors will be computed base on this list.

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

set_shift_mode_vectors()

Computes the shift mode irreducible basis for the input orbitals list.

This method goes through the list of orbitals, construct the shift mode vectors, and orthonomalize them to keep the non-zero shift mode irreps and vectors.

irrep_counter
shift_mode_vectors