overlap_integral(basis_a, basis_b, normalize=True)¶
Return a function that computes the overlap integral for two contracted Gaussian functions.
basis_a (BasisFunction) – first basis function
basis_b (BasisFunction) – second basis function
normalize (bool) – if True, the basis functions get normalized
function that computes the overlap integral
- Return type
>>> symbols = ['H', 'H'] >>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False) >>> mol = qml.qchem.Molecule(symbols, geometry) >>> args =  >>> overlap_integral(mol.basis_set, mol.basis_set)(*args) 1.0
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