def setUp(self):
self.orb1 = MOrbital()
self.orb1_dup = MOrbital()
self.aoc1 = AO_Contrib(1, 'Mn', 'px', 0.3)
self.aoc1_dup = AO_Contrib(1, 'Mn', 'px', 0.3)
self.aoc2 = AO_Contrib(2, 'O', 'f-1', 0.5)
self.aoc3 = AO_Contrib(2, 'O', 'f+2', 0.2)
self.orb2 = MOrbital(1, None, -0.34, 1.00, [self.aoc1, self.aoc2, self.aoc3])
self.orb3 = MOrbital(1, None, -0.14, 0.50, [self.aoc2, self.aoc1, self.aoc3])
def test_read_write(self):
op = OP('H2O.dat')
ao_contrib = AO_Contrib(1, 'O', 'px', 100.0)
self.assertEqual(op.orb_list[4].contributions[0], ao_contrib)
c1 = AO_Contrib(0, 'H', 's', 19.6)
c2 = AO_Contrib(1, 'O', 'pz', 30.4)
c3 = AO_Contrib(1, 'O', 'py', 30.4)
c4 = AO_Contrib(2, 'H', 's', 19.6)
contributions = [c1, c2, c3, c4]
mo = MOrbital(2, None, -0.49905, 2, contributions)
self.assertEqual(op[2], mo)
op.write('tmp.csv', 'csv')
op_dup = OP('tmp.csv')
self.assertEqual(op, op_dup)
os.remove('tmp.csv')
# Test UKS open shell
op = OP('H2O+.dat')
ao_contrib = AO_Contrib(1, 'O', 'px', 100.0, 1)
self.assertEqual(op.orb_list[3].contributions[0], ao_contrib)
def test_sub(self):
# A - A = O contribution
aoc0 = AO_Contrib(1, 'Mn', 'px', 0.0)
self.assertEqual(self.aoc1 - self.aoc1_dup, aoc0)
aoc_1_2 = AO_Contrib(0, '', '', -0.2)
self.assertEqual(self.aoc1 - self.aoc2, aoc_1_2)
def setUp(self):
self.aoc1 = AO_Contrib(1, 'Mn', 'px', 0.3)
self.aoc1_dup = AO_Contrib(1, 'Mn', 'px', 0.3)
self.aoc2 = AO_Contrib(2, 'O', 'f-1', 0.5)
self.aoc3 = AO_Contrib(2, 'O', 'f+2', 0.2)