def test_decontracted(self):
"""
Test decontracting of basis
"""
# Check that s and p are split upon decontraction
self.assertEqual(len(self.basis.decontracted()), 11)
# Check that decontraction removes duplicates
basis2 = Basis('C', [self.bfs, self.bfp, self.bfsp, self.bfs, self.bfp, self.bfsp])
self.assertEqual(self.basis.decontracted(), basis2.decontracted())
def test_decontracted(self):
"""
Test decontracting of basis
"""
# Check that s and p are split upon decontraction
self.assertEqual(len(self.basis.decontracted()), 11)
# Check that decontraction removes duplicates
basis2 = Basis(
'C',
[self.bfs, self.bfp, self.bfsp, self.bfs, self.bfp, self.bfsp])
self.assertEqual(self.basis.decontracted(), basis2.decontracted())
class TestBasis(unittest.TestCase):
"""Tests a basis, which contains BasisFunctions"""
def setUp(self):
self.bfs = BasisFunction('S', [1, 2], [0.5, 0.5])
self.bfp = BasisFunction('P', [0.01, 0.2, 1], [0.3, 0.4, 0.3])
self.bfsp = BasisFunction('SP', [0.1, 0.4, 3],
[[0.2, 0.3, 0.5], [0.1, 0.3, 0.6]])
self.basis = Basis('C', [self.bfs, self.bfp, self.bfsp])
def test_lengetsetdeleq(self):
"""Test __len__, __getitem__ and __setitem__, __delitem__, __eq__"""
self.assertEqual(3, len(self.basis))
bf = BasisFunction('F', [4, 9], [0.1, 0.9])
self.basis[0] = bf
self.assertEqual(bf, self.basis[0])
self.assertRaises(SyntaxError, self.basis.__setitem__, 0, 1)
del self.basis[2]
self.assertRaises(IndexError, self.basis.__getitem__, 2)
basis = Basis('C', [self.bfsp])
basis2 = Basis('C', [self.bfsp])
self.assertEqual(basis, basis2)
def test_reprstrprint(self):
"""Test print"""
c_gamess = '''C
S 2
1 1.0000000 0.5000000
2 2.0000000 0.5000000
P 3
1 0.0100000 0.3000000
2 0.2000000 0.4000000
3 1.0000000 0.3000000
SP 3
1 0.1000000 0.2000000 0.1000000
2 0.4000000 0.3000000 0.3000000
3 3.0000000 0.5000000 0.6000000
'''
c_gaussian94 = '''C 0
S 2
1.0000000 0.5000000
2.0000000 0.5000000
P 3
0.0100000 0.3000000
0.2000000 0.4000000
1.0000000 0.3000000
SP 3
0.1000000 0.2000000 0.1000000
0.4000000 0.3000000 0.3000000
3.0000000 0.5000000 0.6000000
'''
self.assertEqual('<Basis C 3>', repr(self.basis))
self.assertEqual(c_gaussian94, str(self.basis))
self.assertEqual(c_gamess, self.basis.print('gamess'))
def test_decontracted(self):
"""
Test decontracting of basis
"""
# Check that s and p are split upon decontraction
self.assertEqual(len(self.basis.decontracted()), 11)
# Check that decontraction removes duplicates
basis2 = Basis(
'C',
[self.bfs, self.bfp, self.bfsp, self.bfs, self.bfp, self.bfsp])
self.assertEqual(self.basis.decontracted(), basis2.decontracted())
class TestBasis(unittest.TestCase):
"""Tests a basis, which contains BasisFunctions"""
def setUp(self):
self.bfs = BasisFunction('S', [1, 2], [0.5, 0.5])
self.bfp = BasisFunction('P', [0.01, 0.2, 1], [0.3, 0.4, 0.3])
self.bfsp = BasisFunction('SP', [0.1, 0.4, 3], [[0.2, 0.3, 0.5], [0.1, 0.3, 0.6]])
self.basis = Basis('C', [self.bfs, self.bfp, self.bfsp])
def test_lengetsetdeleq(self):
"""Test __len__, __getitem__ and __setitem__, __delitem__, __eq__"""
self.assertEqual(3, len(self.basis))
bf = BasisFunction('F', [4, 9], [0.1, 0.9])
self.basis[0] = bf
self.assertEqual(bf, self.basis[0])
self.assertRaises(SyntaxError, self.basis.__setitem__, 0, 1)
del self.basis[2]
self.assertRaises(IndexError, self.basis.__getitem__, 2)
basis = Basis('C', [self.bfsp])
basis2 = Basis('C', [self.bfsp])
self.assertEqual(basis, basis2)
def test_reprstrprint(self):
"""Test print"""
c_gamess = '''C
S 2
1 1.0000000 0.5000000
2 2.0000000 0.5000000
P 3
1 0.0100000 0.3000000
2 0.2000000 0.4000000
3 1.0000000 0.3000000
SP 3
1 0.1000000 0.2000000 0.1000000
2 0.4000000 0.3000000 0.3000000
3 3.0000000 0.5000000 0.6000000
'''
c_gaussian94 = '''C 0
S 2
1.0000000 0.5000000
2.0000000 0.5000000
P 3
0.0100000 0.3000000
0.2000000 0.4000000
1.0000000 0.3000000
SP 3
0.1000000 0.2000000 0.1000000
0.4000000 0.3000000 0.3000000
3.0000000 0.5000000 0.6000000
'''
self.assertEqual('<Basis C 3>', repr(self.basis))
self.assertEqual(c_gaussian94, str(self.basis))
self.assertEqual(c_gamess, self.basis.print('gamess'))
def test_decontracted(self):
"""
Test decontracting of basis
"""
# Check that s and p are split upon decontraction
self.assertEqual(len(self.basis.decontracted()), 11)
# Check that decontraction removes duplicates
basis2 = Basis('C', [self.bfs, self.bfp, self.bfsp, self.bfs, self.bfp, self.bfsp])
self.assertEqual(self.basis.decontracted(), basis2.decontracted())
