perturbopy.postproc.calc_modes.phdisp.Phdisp

class perturbopy.postproc.calc_modes.phdisp.Phdisp(pert_dict)

Bases: CalcMode

Class representation of a Perturbo phonon dispersion (phdisp) calculation.

Database for the q-points used in the phdisp calculation, containing M points.

Type:: RecipPtDB

phdisp

Database for the phonon energies computed by the phdisp calculation. The keys are the phonon mode, and the values are an array (of length M) containing the energies at each q-point with units phdisp.units

Type:: UnitsDict

Methods

`from_yaml`	Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.
`plot_phdisp`	Method to plot the phonon dispersion.

classmethod from_yaml(yaml_path='pert_output.yml')

Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.

Parameters:: yaml_path (str, optional) – Path to the YAML file generated by a Perturbo calculation
Returns:: calc_mode – The CalcMode object generated from the YAML file
Return type:: CalcMode

plot_phdisp(ax, show_qpoint_labels=True, **kwargs)

Method to plot the phonon dispersion.

Parameters:

ax (matplotlib.axes.Axes) – Axis on which to plot the phonons.
show_qpoint_labels (bool, optional) – If true, the q-point labels stored in the labels attribute will be shown on the plot.
c (str, list) – Color(s) for phonon modes; see corresponding entry in plot_tools.plot_dispersion function
ls (str, list) – Linestyle(s) for phonon modes; see corresponding entry in plot_tools.plot_dispersion function
energy_window (tuple of float, optional) – The range of phonon energies to be shown on the y-axis.

Returns:

ax – Axis with the plotted phonons.

Return type:

matplotlib.axes.Axes