def test_defect_energy_cross_points(defect_energy):
actual = defect_energy.cross_points(1, 6)
expected = CrossPoints([[5.0, 6.0]], [[1.0, -2.0], [6.0, 6.0]])
assert actual == expected
actual = defect_energy.cross_points(1, 6, 1)
expected = CrossPoints([[4.0, 6.0]], [[0.0, -2.0], [5.0, 6.0]])
assert actual == expected
def test_cross_points_dicts():
charge_energies = ChargeEnergies(
charge_energies_dict={"Va_Mg": SingleChargeEnergies([(0, 2.0)]),
"Va_O": SingleChargeEnergies([(1, 1.0)])},
e_min=0.0, e_max=2.0)
actual = charge_energies.cross_point_dicts
expected = {"Va_Mg": CrossPoints(inner_cross_points=[],
boundary_points=[[0.0, 2.0], [2.0, 2.0]]),
"Va_O": CrossPoints(inner_cross_points=[],
boundary_points=[[0.0, 1.0], [2.0, 3.0]])}
assert actual == expected
def cross_points():
inner_cross_points = [[2, 30], [3, 40]]
boundary_points = [[1, 10], [4, 40]]
return CrossPoints(inner_cross_points, boundary_points)
def test_charge_energies_cross_points(charge_energies):
actual = charge_energies.cross_point_dicts
expected = {"Va_O": CrossPoints([[3.0, 6.0]], [[6.0, 6.0], [1.0, 4.0]])}
assert actual == expected