atomistics.workflows.evcurve.debye.get_thermal_properties_for_energy_volume_curve

atomistics.workflows.evcurve.debye.get_thermal_properties_for_energy_volume_curve(fit_dict: dict, masses: list[float], t_min: float = 1.0, t_max: float = 1500.0, t_step: float = 50.0, temperatures: ndarray | None = None, constant_volume: bool = False, num_steps: int = 50, output_keys: tuple = ('temperatures', 'volumes', 'free_energy', 'entropy', 'heat_capacity')) → dict

Calculate the thermal properties based on the Debye model.

Parameters: - fit_dict (dict): The fit dictionary containing the volume and bulk modulus information. - masses (list[float]): The masses of the atoms in the system. - t_min (float): The minimum temperature. Default is 1.0. - t_max (float): The maximum temperature. Default is 1500.0. - t_step (float): The temperature step. Default is 50.0. - temperatures (np.ndarray): The array of temperatures. If None, it will be generated based on t_min, t_max, and t_step. - constant_volume (bool): Whether to calculate the properties at constant volume. Default is False. - num_steps (int): The number of steps for volume interpolation. Default is 50. - output_keys (tuple): The keys of the output properties to include in the result. Default is OutputThermodynamic.keys().

Returns: - dict: A dictionary containing the calculated thermal properties.