atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties

atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties#

class atomistics.workflows.evcurve.helper.EnergyVolumeCurveProperties(fit_module: EnergyVolumeFit)[source]#

Bases: object

__init__(fit_module: EnergyVolumeFit) → None[source]#

Initialize the EnergyVolumeCurveProperties class.

Parameters:: fit_module (EnergyVolumeFit) – The fitted energy-volume curve module.

Methods

`__init__`(fit_module)	Initialize the EnergyVolumeCurveProperties class.
`b_prime_eq`()	Get the equilibrium derivative of bulk modulus with respect to pressure.
`bulkmodul_eq`()	Get the equilibrium bulk modulus.
`energy`()	Get the array of energy values.
`energy_eq`()	Get the equilibrium energy.
`fit_dict`()	Get the fit dictionary.
`to_dict`([output_keys])	Convert the EnergyVolumeCurveProperties object to a dictionary.
`volume`()	Get the array of volume values.
`volume_eq`()	Get the equilibrium volume.

b_prime_eq() → float[source]#

Get the equilibrium derivative of bulk modulus with respect to pressure.

Returns:: The equilibrium derivative of bulk modulus with respect to pressure.
Return type:: float

bulkmodul_eq() → float[source]#

Get the equilibrium bulk modulus.

energy() → ndarray[source]#

Get the array of energy values.

energy_eq() → float[source]#

Get the equilibrium energy.

fit_dict() → dict[source]#

Get the fit dictionary.

to_dict(output_keys: tuple = ('b_prime_eq', 'bulkmodul_eq', 'volume_eq', 'energy_eq', 'fit_dict', 'energy', 'volume')) → dict[source]#

Convert the EnergyVolumeCurveProperties object to a dictionary.

Parameters:: output_keys (tuple, optional) – The keys to include in the output dictionary. Defaults to OutputEnergyVolumeCurve.keys().
Returns:: The converted dictionary.
Return type:: dict

volume() → ndarray[source]#

Get the array of volume values.

volume_eq() → float[source]#

Get the equilibrium volume.