Source code for matador.hull.hull_temperature

# coding: utf-8
# Distributed under the terms of the MIT License.

""" This file implements the `TemperatureDependentHull` class
for assessing phase stability from finite temperature free energies.

"""

import copy
import numpy as np

from matador.hull.hull_ensemble import EnsembleHull
from matador.orm.spectral import VibrationalDOS


[docs]class TemperatureDependentHull(EnsembleHull): """ Leverages `EnsembleHull` to construct temperature dependent hulls from phonon calculations. """ data_key = "temperature" energy_key = "free_energy_per_atom" def __init__(self, cursor, energy_key='enthalpy_per_atom', temperatures=None, **kwargs): self.temperatures = temperatures if temperatures is None: self.temperatures = np.linspace(0, 800, 21) _cursor = copy.deepcopy(cursor) # prepare the cursor by computing free energies # and store it in the format expected by EnsembleHull for ind, doc in enumerate(cursor): if not isinstance(doc, VibrationalDOS): _doc = VibrationalDOS(doc) temps, vib_free_energies = _doc.vibrational_free_energy(temperatures=self.temperatures) _cursor[ind][self.data_key] = {} _cursor[ind][self.data_key][self.energy_key] = np.ones_like(self.temperatures) * _cursor[ind][energy_key] _cursor[ind][self.data_key][self.energy_key] += vib_free_energies _cursor[ind][self.data_key]["temperatures"] = self.temperatures super().__init__( cursor=_cursor, data_key=self.data_key, energy_key=self.energy_key, chempot_energy_key=energy_key, parameter_key="temperatures", **kwargs )
[docs] def plot_hull(self, **kwargs): """ Hull plot helper function. """ from matador.plotting.hull_plotting import plot_temperature_hull return plot_temperature_hull(self, **kwargs)