principia_materia.representation.charm_bloch_rep module

class principia_materia.representation.charm_bloch_rep.CharmBlochRep(structure, pg, qpoint, tol=1e-06)

Bases: BaseRepresentation

Point group representation of give q-point at given orbitals.

Parameters:

  • structure (CrystalFTG object or a structure file of CrystalFTG) – The crystal structure.

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

  • qpoint (array of Fraction or a parse_array supported Fraction array.) – The q-point

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

construct_irreducible_basis(identity_only=False)

Construct irreducible basis using projection operators for all instances of existing irreducible representations

irrvec_dict

A dictionary contains irreducible basis of every instances of existing irreducible basis.

Type:

dict with keys of tuple(str, int) and values of array of float or complex (same type as self.G) shape(dim of irrep, self.rdim)

property is_qpoint_Gamma
orthogonalize_shift_modes(remove=False)
Parameters:

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