def setUp(self):
charge = 1.0
energy = 0.1234
degeneracy = 2
self.defect_charge_state = DefectChargeState(charge=charge,
energy=energy,
degeneracy=degeneracy)
def test_get_transition_level_and_energy(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = DefectChargeState(2, -1, 1)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert defect.get_transition_level_and_energy(0, 2) == (1.5, 2)
def test_update_frozen_chgstates(self):
string = "V_Ga -1 0.19E+19\nGa_i 1 0.5E+20"
string = string.splitlines()
defects = [
DefectSpecies('V_Ga', 1, [DefectChargeState(-1, 1, 1)]),
DefectSpecies('Ga_i', 1, [DefectChargeState(1, 1, 1)])
]
update_frozen_chgstates(string, defects, 1, 2)
assert_almost_equal(defects[0].get_concentration(0.1, 300), 1.9e-06)
assert_almost_equal(defects[1].get_concentration(0.1, 300), 5e-05)
def test_fixed_concentration_charge_states(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = DefectChargeState(2, -1, 1)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert defect.fixed_conc_charge_states() == {}
defect.charge_states[2] = FrozenDefectChargeState(2, 0.1234)
assert defect.fixed_conc_charge_states() == {
2: defect.charge_states[2]
}
def test_get_concentrations(self):
charge_state_1 = DefectChargeState(-1, 1.1, 1)
charge_state_2 = DefectChargeState(-2, 1.2, 1)
defect = DefectSpecies('O_i', 1, [charge_state_1, charge_state_2])
assert_almost_equal(defect.get_concentration(0.2, 300),
3.7117030892903665e-14)
defect.fix_concentration(0.1234)
assert_almost_equal(defect.get_concentration(0.2, 300), 0.1234)
def test_min_energy_charge_state(self):
charge_state_1 = DefectChargeState(-1, 0.1, 1)
charge_state_2 = DefectChargeState(-2, 0.2, 1)
defect = DefectSpecies('O_i', 1, [charge_state_1, charge_state_2])
self.assertEqual(defect.min_energy_charge_state(0),
defect.charge_states[-1])
self.assertEqual(defect.min_energy_charge_state(2),
defect.charge_states[-2])
def test_variable_concentration_charge_states(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = DefectChargeState(2, -1, 1)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert defect.variable_conc_charge_states() == {
0: charge_state_1,
2: charge_state_2
}
defect.charge_states[2] = FrozenDefectChargeState(2, 0.1234)
assert defect.variable_conc_charge_states() == {0: charge_state_1}
def test_charge_state_concentrations(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = FrozenDefectChargeState(2, 0.1234)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert defect.charge_state_concentrations(0.2, 300) == {
0: 2.520453931443997e-34,
2: 0.1234
}
def test_defect_charge_state_is_initialised(self):
charge = 1.0
energy = 123.4
degeneracy = 2
defect_charge_state = DefectChargeState(charge=charge,
energy=energy,
degeneracy=degeneracy)
self.assertEqual(defect_charge_state._charge, charge)
self.assertEqual(defect_charge_state._energy, energy)
self.assertEqual(defect_charge_state._degeneracy, degeneracy)
self.assertEqual(defect_charge_state._fixed_concentration, False)
class TestDefectChargeState(unittest.TestCase):
def setUp(self):
charge = 1.0
energy = 0.1234
degeneracy = 2
self.defect_charge_state = DefectChargeState(charge=charge,
energy=energy,
degeneracy=degeneracy)
def test_charge_property(self):
self.assertEqual(self.defect_charge_state.charge,
self.defect_charge_state._charge)
def test_energy_property(self):
self.assertEqual(self.defect_charge_state.energy,
self.defect_charge_state._energy)
def test_degeneracy_property(self):
self.assertEqual(self.defect_charge_state.degeneracy,
self.defect_charge_state._degeneracy)
def test_concentration_is_fixed_property(self):
self.assertEqual(
self.defect_charge_state.concentration_is_fixed,
self.defect_charge_state._fixed_concentration,
)
def test_get_formation_energy(self):
e_fermi = 1.2
formation_energy = self.defect_charge_state.get_formation_energy(
e_fermi)
self.assertEqual(formation_energy, 0.1234 + (1.0 * 1.2))
def test_get_concentration(self):
e_fermi = 1.2
temperature = 298.0
conc = self.defect_charge_state.get_concentration(
e_fermi=e_fermi, temperature=temperature)
self.assertEqual(conc, 8.311501552630706e-23)
def test_tl_profile(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = DefectChargeState(2, -1, 1)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert_equal(defect.tl_profile(0, 5), [[0, -1], [1.5, 2], [5, 2]])
def test_defect_charge_contributions(self):
charge_state_1 = DefectChargeState(0, 2, 1)
charge_state_2 = FrozenDefectChargeState(2, 0.1234)
defect = DefectSpecies('V_O', 1, [charge_state_1, charge_state_2])
assert defect.defect_charge_contributions(0.2, 300) == (0.2468, 0.0)