atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties

class atomistics.workflows.quasiharmonic.QuasiHarmonicThermalProperties(temperatures: ndarray, thermal_properties_dict: dict, strain_lst: ndarray, volumes_lst: ndarray, volumes_selected_lst: ndarray)

Bases: object

__init__(temperatures: ndarray, thermal_properties_dict: dict, strain_lst: ndarray, volumes_lst: ndarray, volumes_selected_lst: ndarray)

Initialize the QuasiHarmonicThermalProperties object.

Parameters:

• temperatures (np.ndarray) – Array of temperatures.

• thermal_properties_dict (dict) – Dictionary of thermal properties.

• strain_lst (np.ndarray) – Array of strains.

• volumes_lst (np.ndarray) – Array of volumes.

• volumes_selected_lst (np.ndarray) – Array of selected volumes.

Methods

__init__(temperatures, ...)	Initialize the QuasiHarmonicThermalProperties object.
entropy()	Get the entropy.
free_energy()	Get the free energy.
get_property(thermal_property)	Get the specified thermal property.
heat_capacity()	Get the heat capacity.
temperatures()	Get the array of temperatures.
volumes()	Get the array of volumes.

entropy() → ndarray

Get the entropy.

Returns:

Array of entropies.

Return type:

np.ndarray

free_energy() → ndarray

Get the free energy.

Returns:

Array of free energies.

Return type:

np.ndarray

get_property(thermal_property: str) → ndarray

Get the specified thermal property.

Parameters:

thermal_property (str) – The thermal property to retrieve.

Returns:

Array of the specified thermal property.

Return type:

np.ndarray

heat_capacity() → ndarray

Get the heat capacity.

Returns:

Array of heat capacities.

Return type:

np.ndarray

temperatures() → ndarray

Get the array of temperatures.

Returns:

Array of temperatures.

Return type:

np.ndarray

volumes() → ndarray

Get the array of volumes.

Returns:

Array of volumes.

Return type:

np.ndarray