def read_eterms(self, unit="eV"):
"""|AttrDict| with the decomposition of the total energy in units ``unit``"""
return AttrDict(
etotals=units.EnergyArray(self.read_value("etotal"),
"Ha").to(unit),
kinetic_terms=units.EnergyArray(self.read_value("ekin"),
"Ha").to(unit),
entropies=units.EnergyArray(self.read_value("entropy"),
"Ha").to(unit),
)
def fit(self, volumes, energies, vol_unit="ang^3", ene_unit="eV"):
"""
Fit energies [eV] as function of volumes [Angstrom**3].
Returns `EosFit` instance that gives access to the optimal volume,
the minumum energy, and the bulk modulus.
Notice that the units for the bulk modulus is eV/Angstrom^3.
"""
# Convert volumes to Ang**3 and energies to eV (if needed).
volumes = units.ArrayWithUnit(volumes, vol_unit).to("ang^3")
energies = units.EnergyArray(energies, ene_unit).to("eV")
return EOS_Fit(volumes, energies, self._func, self._eos_name)
def fit(self, volumes, energies, vol_unit="ang^3", energy_unit="eV"):
"""
Fit energies (in eV) as function of volumes (in Angstrom**3).
Args:
volumes (list/np.array)
energies (list/np.array)
vol_unit (str): volume units
energy_unit (str): energy units
Returns:
EOSFit: EOSFit object that gives access to the optimal volume,
the minumum energy, and the bulk modulus.
Note: the units for the bulk modulus is eV/Angstrom^3.
"""
# Convert volumes to Ang**3 and energies to eV (if needed).
volumes = units.ArrayWithUnit(volumes, vol_unit).to("ang^3")
energies = units.EnergyArray(energies, energy_unit).to("eV")
return EOSFit(volumes, energies, self._func, self._eos_name)