aiida_pythonjob_ins.data.qpoint_phonon_modes

AiiDA Data node wrapping a Euphonic QpointPhononModes object.

QpointPhononModes is a key output object: phonon frequencies and eigenvectors evaluated at a set of q-points (e.g. a band-structure path). https://euphonic.readthedocs.io/en/stable/qpoint-phonon-modes.html

Classes

QpointPhononModesData

Store a Euphonic QpointPhononModes object as an AiiDA node.

Module Contents

class aiida_pythonjob_ins.data.qpoint_phonon_modes.QpointPhononModesData(euphonic_object: Any | None = None, **kwargs)

Bases: aiida_pythonjob_ins.data.mixins.CrystalStructureMixin, aiida_pythonjob_ins.data.base.EuphonicJSONData

Store a Euphonic QpointPhononModes object as an AiiDA node.

get_modes() → euphonic.QpointPhononModes

Return the wrapped euphonic.QpointPhononModes.

to_kpoints() → aiida.orm.KpointsData

Convert the q-point positions to a native KpointsData.

Note: Euphonic modes carry no high-symmetry labels, so the returned KpointsData has positions only. Labels come from the KpointsData used to generate the path (see the dispersion workflow).

to_bands(kpoints: aiida.orm.KpointsData | None = None) → aiida.orm.BandsData

Convert to a native BandsData (frequencies as bands) for plotting.

Euphonic modes don’t carry high-symmetry labels, so pass the path KpointsData to carry its labels (and exact positions) onto the BandsData; then BandsData.show_mpl() yields a labelled plot.