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import unittest
import libint2
from numpy.linalg import norm
from libint2 import Shell, BasisSet
libint2.Engine.num_threads = 1
s = Shell(0, [(1,10)])
p = Shell(1, [(1,10)])
h2o = [
(8, [ 0.00000, -0.07579, 0.00000 ]),
(1, [ 0.86681, 0.60144, 0.00000 ]),
(1, [ -0.86681, 0.60144, 0.00000 ]),
]
class TestLibint(unittest.TestCase):
def test_core(self):
self.assertTrue(libint2.MAX_AM > 0)
basis = BasisSet('6-31g', h2o)
self.assertEqual(len(basis), 9)
basis.pure = False
pure = [False]*len(basis)
self.assertEqual([ s.pure for s in basis], pure)
basis[0].pure = True
pure[0] = True
self.assertEqual([ s.pure for s in basis], pure)
def test_integrals(self):
self.assertAlmostEqual(norm(libint2.kinetic().compute(s,s)), 1.5)
self.assertAlmostEqual(norm(libint2.overlap().compute(s,s)), 1.0)
self.assertAlmostEqual(norm(libint2.nuclear(h2o).compute(s,s)), 14.54704336519)
self.assertAlmostEqual(norm(libint2.coulomb().compute(p,p,s,s)), 1.62867503968)
self.assertAlmostEqual(
norm(libint2.Engine(libint2.Operator.coulomb, braket=libint2.BraKet.XXXS).compute(s,s,s)),
3.6563211198
)
basis = [ s, p, s, p ]
self.assertAlmostEqual(libint2.overlap().compute(basis, basis).sum(), 16.0)
self.assertAlmostEqual(
norm(libint2.coulomb().compute(basis, basis, basis, basis)),
14.7036075402
)
if __name__ == '__main__':
unittest.main()
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