- class matlantis_features.functions.eos.BirchMurnaghanEOS(E0: float, B0: float, BP: float, V0: float)#
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Bases:
object
Methods
__init__
(E0, B0, BP, V0)The Birch–Murnaghan equation of state.
__call__
(V)Estimate the energy at the given volume from the Birch–Murnaghan equation of state.
from_fit
(V, E[, max_nfev])Get the Birch–Murnaghan equation of state from fitting a set of volumes and energies.
get_volume_under_pressure
(pressure)Get the volume under a given pressure.
- __init__(E0: float, B0: float, BP: float, V0: float) None #
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The Birch–Murnaghan equation of state.
- Parameters
-
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E0 (float) – The energy at the equilibrium volume.
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B0 (float) – The bulk modulus.
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BP (float) – the derivative of the bulk modulus with respect to pressure.
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V0 (float) – The equilibirum volume.
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- __call__(V: Union[ndarray, float]) Union[ndarray, float] #
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Estimate the energy at the given volume from the Birch–Murnaghan equation of state.
- Parameters
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V (np.ndarray) – Volume.
- Returns
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Energy.
- Return type
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np.ndarray
- classmethod from_fit(V: Union[ndarray, List[float]], E: Union[ndarray, List[float]], max_nfev: int = 100000) BirchMurnaghanEOS #
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Get the Birch–Murnaghan equation of state from fitting a set of volumes and energies.
- Parameters
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V (Union[np.ndarray, List[float]]) – Volumes.
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E (Union[np.ndarray, List[float]]) – Energies.
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max_nfev (int) – The maximum number of function calls to fit the curve.
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- Returns
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The fitted Birch–Murnaghan equation of state.
- Return type
- get_volume_under_pressure(pressure: float) float #
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Get the volume under a given pressure.
- Parameters
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pressure (float) – The external pressure.
- Returns
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The volume.
- Return type
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float
Resource Library
matlantis_features.functions.eos.BirchMurnaghanEOS