qml.qchem.overlap_integral

overlap_integral(basis_a, basis_b, normalize=True)

Return a function that computes the overlap integral for two contracted Gaussian functions.

Parameters

• basis_a (BasisFunction) – first basis function

• basis_b (BasisFunction) – second basis function

• normalize (bool) – if True, the basis functions get normalized

Returns

function that computes the overlap integral

Return type

function

Example

>>> 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[0], mol.basis_set[0])(*args)
1.0

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