def test_gobasis_output_args_electron_repulsion():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
er1 = lf.create_four_index(obasis.nbasis)
obasis.compute_electron_repulsion(er1)
er2 = obasis.compute_electron_repulsion(lf)
compare_operators(er1, er2)
def test_gobasis_output_args_kinetic():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
kin1 = lf.create_two_index(obasis.nbasis)
obasis.compute_kinetic(kin1)
kin2 = obasis.compute_kinetic(lf)
compare_operators(kin1, kin2)
def test_gobasis_output_args_nuclear_attraction():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
nai1 = lf.create_two_index(obasis.nbasis)
obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, nai1)
nai2 = obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, lf)
compare_operators(nai1, nai2)
def test_gobasis_output_args_overlap():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
olp1 = lf.create_two_index(obasis.nbasis)
obasis.compute_overlap(olp1)
olp2 = obasis.compute_overlap(lf)
compare_operators(olp1, olp2)
def test_gobasis_output_args_electron_repulsion():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
er1 = lf.create_four_index(obasis.nbasis)
obasis.compute_electron_repulsion(er1)
er2 = obasis.compute_electron_repulsion(lf)
compare_operators(er1, er2)
def test_gobasis_output_args_nuclear_attraction():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
nai1 = lf.create_two_index(obasis.nbasis)
obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, nai1)
nai2 = obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, lf)
compare_operators(nai1, nai2)
def test_gobasis_output_args_kinetic():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
kin1 = lf.create_two_index(obasis.nbasis)
obasis.compute_kinetic(kin1)
kin2 = obasis.compute_kinetic(lf)
compare_operators(kin1, kin2)
def test_gobasis_output_args_overlap():
mol = IOData.from_file(context.get_fn('test/water.xyz'))
obasis = get_gobasis(mol.coordinates, mol.numbers, '3-21g')
lf = DenseLinalgFactory(obasis.nbasis)
olp1 = lf.create_two_index(obasis.nbasis)
obasis.compute_overlap(olp1)
olp2 = obasis.compute_overlap(lf)
compare_operators(olp1, olp2)