atomistics.workflows.evcurve.debye.DebyeThermalProperties

atomistics.workflows.evcurve.debye.DebyeThermalProperties#

class atomistics.workflows.evcurve.debye.DebyeThermalProperties(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)[source]#

Bases: object

__init__(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)[source]#

Initialize the DebyeThermalProperties class.

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 in Kelvin. Default is 1.0. - t_max (float): The maximum temperature in Kelvin. Default is 1500.0. - t_step (float): The temperature step size in Kelvin. 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. Default is None. - constant_volume (bool): Whether to calculate properties at constant volume. Default is False. - num_steps (int): The number of steps for volume interpolation. Default is 50.

Methods

__init__(fit_dict, masses[, t_min, t_max, ...])

Initialize the DebyeThermalProperties class.

entropy()

Calculate the entropy.

free_energy()

Calculate the free energy.

heat_capacity()

Calculate the heat capacity.

temperatures()

Get the array of temperatures.

volumes()

Get the array of volumes.
entropy() → ndarray[source]#

Calculate the entropy.

Returns: - np.ndarray: The array of entropy values.

free_energy() → ndarray[source]#

Calculate the free energy.

Returns: - np.ndarray: The array of free energy values.

heat_capacity() → ndarray[source]#

Calculate the heat capacity.

Returns: - np.ndarray: The array of heat capacity values.

temperatures() → ndarray[source]#

Get the array of temperatures.

Returns: - np.ndarray: The array of temperatures.

volumes() → ndarray[source]#

Get the array of volumes.

Returns: - np.ndarray: The array of volumes.