def test_cutoff_fc3_zero(nacl_pbe):
"""Test for abrupt cut of fc3 by distance."""
ph = nacl_pbe
fc3 = ph.fc3.copy()
cutoff_fc3_by_zero(fc3, ph.supercell, 5)
abs_delta = np.abs(ph.fc3 - fc3).sum()
assert np.abs(5259.2234163 - abs_delta) < 1e-3
def cutoff_fc3_by_zero(self, cutoff_distance, fc3=None):
if fc3 is None:
_fc3 = self._fc3
else:
_fc3 = fc3
cutoff_fc3_by_zero(_fc3, # overwritten
self._supercell,
cutoff_distance,
self._symprec)
def cutoff_fc3_by_zero(self, cutoff_distance):
cutoff_fc3_by_zero(self._fc3,
self._supercell,
cutoff_distance,
self._symprec)