class TestGenConBasisFunction(unittest.TestCase):
"""Tests a generally contracted Basis Function (GenConBasisFunction)"""
def setUp(self):
self.bf1 = BasisFunction('S', [1, 2], [0.5, 0.5])
self.bf2 = BasisFunction('S', [1, 2], [0.3, 0.4])
self.bf3 = BasisFunction('S', [1, 2], [1.0, 0.0])
self.gc = GenConBasisFunction([self.bf1, self.bf2, self.bf3])
def teststrprint(self):
gaussian94 = """S 2
1.0000000 0.5000000 0.3000000 1.0000000
2.0000000 0.5000000 0.4000000 0.0000000
"""
gamess = """S 2
1 1.0000000 0.5000000 0.3000000 1.0000000
2 2.0000000 0.5000000 0.4000000 0.0000000
"""
bagel = """{
"angular" : "s",
"prim" : [ 1.00000000, 2.00000000],
"cont" : [[[ 0.50000000, 0.30000000], [ 1.00000000, 0.50000000], [ 0.40000000, 0.00000000]]]
}
"""
self.assertEqual(self.gc.print('gaussian94'), gaussian94)
self.assertEqual(self.gc.print('gamess'), gamess)
self.assertEqual(self.gc.print('bagel'), bagel)
def setUp(self):
self.bf1 = BasisFunction('S', [1, 2], [0.5, 0.5])
self.bf2 = BasisFunction('S', [1, 2], [0.3, 0.4])
self.bf3 = BasisFunction('S', [1, 2], [1.0, 0.0])
self.gc = GenConBasisFunction([self.bf1, self.bf2, self.bf3])
