atomistics.workflows.phonons.helper.get_thermal_properties_for_harmonic_approximation

atomistics.workflows.phonons.helper.get_thermal_properties_for_harmonic_approximation#

atomistics.workflows.phonons.helper.get_thermal_properties_for_harmonic_approximation(phonopy: Phonopy, t_min: float = 1.0, t_max: float = 1500.0, t_step: float = 50.0, temperatures: ndarray | None = None, cutoff_frequency: float | None = None, pretend_real: bool = False, band_indices: ndarray | None = None, is_projection: bool = False, output_keys: tuple[str, ...] = ('temperatures', 'volumes', 'free_energy', 'entropy', 'heat_capacity')) → dict[source]#

Returns thermal properties at constant volume in the given temperature range. Can only be called after job successfully ran.

Parameters:

  • phonopy (Phonopy) – The Phonopy object.

  • t_min (float) – The minimum sample temperature.

  • t_max (float) – The maximum sample temperature.

  • t_step (float) – The temperature sample interval.

  • temperatures (np.ndarray, optional) – Custom array of temperature samples. If given, t_min, t_max, and t_step are ignored.

  • cutoff_frequency (float, optional) – The cutoff frequency.

  • pretend_real (bool, optional) – Whether to pretend the calculation is real.

  • band_indices (np.ndarray, optional) – The band indices.

  • is_projection (bool, optional) – Whether to use projection.

  • output_keys (tuple[str], optional) – The output keys.

Returns:

The thermal properties as returned by Phonopy.

Return type:

dict