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 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, -0.34, 1.00, [self.aoc1, self.aoc2, self.aoc3])
self.orb3 = MOrbital(1, -0.14, 0.50, [self.aoc2, self.aoc1, self.aoc3])
def test_sub(self):
# Blank - Blank == Blank
self.assertEqual(OP() - OP(), OP())
# A - Blank == A
h2o = OP('H2O.dat')
# Uses blank list of properly indexed orbitals
blank = OP(orb_list=[MOrbital(i, None, 0, 0, []) for i in range(13)])
self.assertEqual(h2o - blank, h2o)
# A - B
h2s = OP('H2S.dat')
def test_sub(self):
# Blank - Blank == Blank
self.assertEqual(self.orb1 - self.orb1_dup, self.orb1)
# A - Blank == A
self.assertEqual((self.orb2 - self.orb1).contributions, self.orb2.contributions)
# A - B
aoc_1_2 = self.aoc1 - self.aoc2
aoc_2_1 = self.aoc2 - self.aoc1
aoc_3_3 = self.aoc3 - self.aoc3
orb_2_3 = MOrbital(1, None, -0.20, 0.50, [aoc_1_2, aoc_2_1, aoc_3_3])
self.assertEqual((self.orb2 - self.orb3).contributions, orb_2_3.contributions)
class TestOrbital(unittest.TestCase):
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, -0.34, 1.00, [self.aoc1, self.aoc2, self.aoc3])
self.orb3 = MOrbital(1, -0.14, 0.50, [self.aoc2, self.aoc1, self.aoc3])
def test_init(self):
self.assertTrue(self.orb1 == self.orb1_dup)
self.assertFalse(self.orb1 == self.orb2)
self.assertEqual(self.orb2.atom_sum(2), 0.7)
self.assertEqual(self.orb2.atom_sum('F'), 0.0)
self.assertEqual(self.orb2.orbital_type_sum(1, 'd'), 0)
self.assertEqual(self.orb2.orbital_type_sum(9, 'p'), 0)
self.assertEqual(self.orb2.orbital_type_sum(2, 'f'), 0.7)
def test_sub(self):
# Blank - Blank == Blank
self.assertEqual(self.orb1 - self.orb1_dup, self.orb1)
# A - Blank == A
self.assertEqual((self.orb2 - self.orb1).contributions, self.orb2.contributions)
# A - B
aoc_1_2 = self.aoc1 - self.aoc2
aoc_2_1 = self.aoc2 - self.aoc1
aoc_3_3 = self.aoc3 - self.aoc3
orb_2_3 = MOrbital(1, -0.20, 0.50, [aoc_1_2, aoc_2_1, aoc_3_3])
self.assertEqual((self.orb2 - self.orb3).contributions, orb_2_3.contributions)
class TestOrbital(unittest.TestCase):
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_init(self):
self.assertTrue(self.orb1 == self.orb1_dup)
self.assertFalse(self.orb1 == self.orb2)
self.assertEqual(self.orb2.atom_sum(2), 0.7)
self.assertEqual(self.orb2.atom_sum('F'), 0.0)
self.assertEqual(self.orb2.orbital_type_sum(1, 'd'), 0)
self.assertEqual(self.orb2.orbital_type_sum(9, 'p'), 0)
self.assertEqual(self.orb2.orbital_type_sum(2, 'f'), 0.7)
def test_sub(self):
# Blank - Blank == Blank
self.assertEqual(self.orb1 - self.orb1_dup, self.orb1)
# A - Blank == A
self.assertEqual((self.orb2 - self.orb1).contributions, self.orb2.contributions)
# A - B
aoc_1_2 = self.aoc1 - self.aoc2
aoc_2_1 = self.aoc2 - self.aoc1
aoc_3_3 = self.aoc3 - self.aoc3
orb_2_3 = MOrbital(1, None, -0.20, 0.50, [aoc_1_2, aoc_2_1, aoc_3_3])
self.assertEqual((self.orb2 - self.orb3).contributions, orb_2_3.contributions)
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)
