def test_integrals_h2(self):
"""
Test automatic integral evaluation for hydrogen molecule
"""
# construct integrator object
integrator = PyQInt()
# build hydrogen molecule
mol = Molecule()
mol.add_atom('H', 0.0, 0.0, 0.0)
mol.add_atom('H', 0.0, 0.0, 1.4)
cgfs, nuclei = mol.build_basis('sto3g')
# evaluate all integrals
ncpu = multiprocessing.cpu_count()
S, T, V, teint = integrator.build_integrals(cgfs,
nuclei,
npar=ncpu,
verbose=False)
# overlap integrals
S_result = np.matrix([[1.0, 0.65931845], [0.65931845, 1.0]])
# kinetic integrals
T_result = np.matrix([[0.7600315809249878, 0.2364544570446014],
[0.2364544570446014, 0.7600315809249878]])
# nuclear attraction integrals
V1_result = np.matrix([[-1.2266135215759277, -0.5974172949790955],
[-0.5974172949790955, -0.6538270711898804]])
V2_result = np.matrix([[-0.6538270711898804, -0.5974172949790955],
[-0.5974172949790955, -1.2266135215759277]])
V_result = V1_result + V2_result
# two-electron integrals
T1111 = 0.7746056914329529
T1122 = 0.5696758031845093
T1112 = 0.4441076219081878
T1212 = 0.2970285713672638
# perform tests
np.testing.assert_almost_equal(S, S_result, 4)
np.testing.assert_almost_equal(T, T_result, 4)
np.testing.assert_almost_equal(V, V_result, 4)
np.testing.assert_almost_equal(teint[integrator.teindex(0, 0, 0, 0)],
T1111, 4)
np.testing.assert_almost_equal(teint[integrator.teindex(0, 0, 1, 1)],
T1122, 4)
np.testing.assert_almost_equal(teint[integrator.teindex(0, 0, 0, 1)],
T1112, 4)
np.testing.assert_almost_equal(teint[integrator.teindex(0, 1, 0, 1)],
T1212, 4)
def test_integrals_h2o(self):
"""
Test automatic integral evaluation for water molecule
"""
# construct integrator object
integrator = PyQInt()
# build water molecule
mol = Molecule("H2")
mol.add_atom('H', 0.7570, 0.5860, 0.0)
mol.add_atom('H', -0.7570, 0.5860, 0.0)
mol.add_atom('O', 0.0, 0.0, 0.0)
cgfs, nuclei = mol.build_basis('sto3g')
# evaluate all integrals
ncpu = multiprocessing.cpu_count()
S, T, V, teint = integrator.build_integrals(cgfs,
nuclei,
npar=ncpu,
verbose=False)
# load results from npy files
S_result = np.load(
os.path.join(os.path.dirname(__file__), 'results',
'h2o_overlap_sto3g.npy'))
T_result = np.load(
os.path.join(os.path.dirname(__file__), 'results',
'h2o_kinetic_sto3g.npy'))
V_result = np.load(
os.path.join(os.path.dirname(__file__), 'results',
'h2o_nuclear_sto3g.npy'))
teint_result = np.load(
os.path.join(os.path.dirname(__file__), 'results',
'h2o_teint_sto3g.npy'))
# assessment
self.assertEqual(len(cgfs), 7)
self.assertEqual(S.shape[0], S.shape[1])
self.assertEqual(S.shape[0], len(cgfs))
np.testing.assert_almost_equal(S, S_result, 4)
np.testing.assert_almost_equal(T, T_result, 4)
np.testing.assert_almost_equal(V, V_result, 4)
np.testing.assert_almost_equal(teint, teint_result, 4)