def test_uncontract(self):
basis = gto.basis.parse('''
H S
0.9 0.8 0
0.5 0.5 0.6
0.3 0.5 0.8
H S
0.3 1
H P
0.9 0.6
0.5 0.6
0.3 0.6
''')
self.assertEqual(gto.uncontract(basis),
[[0, [0.9, 1]], [0, [0.5, 1]], [0, [0.3, 1]],
[1, [0.9, 1]], [1, [0.5, 1]], [1, [0.3, 1]]])
basis = [[1, 0, [0.9, .7], [0.5, .7]], [1, [0.5, .8], [0.3, .6]],
[1, [0.3, 1]]]
self.assertEqual(gto.uncontract(basis),
[[1, [0.9, 1]], [1, [0.5, 1]], [1, [0.3, 1]]])
basis = [[1, -2, [0.9, .7], [0.5, .7]], [1, [0.5, .8], [0.3, .6]],
[1, [0.3, 1]]]
self.assertEqual(gto.uncontract(basis),
[[1, -2, [0.9, 1]], [1, -2, [0.5, 1]], [1, [0.3, 1]]])
def setup(atom):
if l_max is None:
conf = lib.parameters.ELEMENTS[gto.mole._charge(atom)][2]
# pp exchange for p elements, dd exchange for d elements, ff exchange
# for f elements
l = len([i for i in conf if i > 0]) - 1
lmax = max(1, l*2)
else:
lmax = l_max
return (atom, [(b[0], (b[1][0], 1)) for b in gto.uncontract(basis[atom])
if b[0] <= lmax and b[1][0] > eta])
