atomistics.workflows.phonons.helper.PhonopyThermalProperties

atomistics.workflows.phonons.helper.PhonopyThermalProperties#

class atomistics.workflows.phonons.helper.PhonopyThermalProperties(phonopy_instance: Phonopy)[source]#

Bases: object

__init__(phonopy_instance: Phonopy)[source]#

Initialize the PhonopyThermalProperties object.

Parameters:

phonopy_instance (Phonopy) – The Phonopy instance.

Methods

__init__(phonopy_instance)

Initialize the PhonopyThermalProperties object.

entropy()

Get the entropy.

free_energy()

Get the free energy.

heat_capacity()

Get the heat capacity.

temperatures()

Get the temperatures.

volumes()

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

Get the entropy.

Returns:

The entropy.

Return type:

np.ndarray

free_energy() → ndarray[source]#

Get the free energy.

Returns:

The free energy.

Return type:

np.ndarray

heat_capacity() → ndarray[source]#

Get the heat capacity.

Returns:

The heat capacity.

Return type:

np.ndarray

temperatures() → ndarray[source]#

Get the temperatures.

Returns:

The temperatures.

Return type:

np.ndarray

volumes() → ndarray[source]#

Get the volumes.

Returns:

The volumes.

Return type:

np.ndarray