atomistics.shared.output.OutputThermodynamic

class atomistics.shared.output.OutputThermodynamic(temperatures: Callable[[], object], volumes: Callable[[], object], free_energy: Callable[[], object], entropy: Callable[[], object], heat_capacity: Callable[[], object])

Bases: OutputThermalExpansion

Output data for thermodynamic properties derived from thermal expansion.

Extends OutputThermalExpansion with thermodynamic quantities.

free_energy

Callable returning the Helmholtz free energy in eV.

Type:

OutputCallable

entropy

Callable returning the entropy in eV/K.

Type:

OutputCallable

heat_capacity

Callable returning the heat capacity in eV/K.

Type:

OutputCallable

__init__(temperatures: Callable[[], object], volumes: Callable[[], object], free_energy: Callable[[], object], entropy: Callable[[], object], heat_capacity: Callable[[], object]) → None

Methods

__init__(temperatures, volumes, free_energy, ...)
get(output_keys)	Get the specified output data.
keys()	Get the keys of the output data class.

Attributes

free_energy
entropy
heat_capacity
temperatures
volumes

get(output_keys: Iterable[str]) → dict

Get the specified output data.

Parameters:

output_keys (tuple) – The keys of the output data to retrieve.

Returns:

The output data.

Return type:

dict

classmethod keys() → tuple

Get the keys of the output data class.

Returns:

The keys of the output data class.

Return type:

tuple