def test_qmodel(self):
qm = QModel()
modqm = QModel(beta=2., expnorm=0.5, gamma=0.1)
# test rho_rec
self.assertEqual(qm.rho_rec(1.), 0.77880078307140488)
self.assertEqual(modqm.rho_rec(1.), 0.6814583156907158)
# test rho_rec_limit0
self.assertEqual(qm.rho_rec_limit0, -0.25)
self.assertEqual(modqm.rho_rec_limit0, -0.51)
def __init__(self,
dielectric_const,
q_model=None,
energy_cutoff=520,
madetol=0.0001,
axis=None):
"""
Initializes the FreysoldtCorrection class
Args:
dielectric_const (float or 3x3 matrix): Dielectric constant for the structure
q_model (QModel): instantiated QModel object or None.
Uses default parameters to instantiate QModel if None supplied
energy_cutoff (int): Maximum energy in eV in reciprocal space to perform
integration for potential correction.
madeltol(float): Convergence criteria for the Madelung energy for potential correction
axis (int): Axis to calculate correction.
If axis is None, then averages over all three axes is performed.
"""
self.q_model = QModel() if not q_model else q_model
self.energy_cutoff = energy_cutoff
self.madetol = madetol
self.dielectric_const = dielectric_const
if isinstance(dielectric_const, int) or \
isinstance(dielectric_const, float):
self.dielectric = float(dielectric_const)
else:
self.dielectric = float(np.mean(np.diag(dielectric_const)))
self.axis = axis
self.metadata = {"pot_plot_data": {}, "pot_corr_uncertainty_md": {}}