Source code for matador.plotting.temperature_plotting

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

""" This submodule contains functions to plot temperature-dependent
quantities for particular structures, e.g. free energies and heat
capacities.

"""

from matador.plotting.plotting import plotting_function

__all__ = ['plot_free_energy']


[docs]@plotting_function def plot_free_energy(model, temperatures=None, ax=None, line_kwargs=None, **kwargs): """ Plot G(T) on the array of given temperatures. Default T is [0, 800]. Keyword arguments: temperatures (list/np.ndarray): list or array of temperatures to plot. If the array/list has length 2, use these as the start and endpoints with 21 plotting points. ax (matplotlib.pyplot.Axis): axis object to plot onto. """ import numpy as np import matplotlib.pyplot as plt legend = isinstance(line_kwargs, dict) and 'label' in line_kwargs and ax is not None if line_kwargs is None: line_kwargs = {} num_points = 21 start = 0 end = 800 if temperatures is not None and len(temperatures) == 2: start = temperatures[0] end = temperatures[1] if temperatures is None or len(temperatures) == 2: _temperatures = np.linspace(start, end, num_points) elif temperatures is not None: _temperatures = temperatures if ax is None: fig, ax = plt.subplots() t, e = model.vibrational_free_energy(temperatures=_temperatures) ax.plot(t, e, **line_kwargs) ax.set_ylabel("Vibrational free energy (eV/atom)") ax.set_xlabel("Temperature (K)") if legend: ax.legend() return ax