qml.qchem.overlap_integral¶
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overlap_integral
(basis_a, basis_b, normalize=True)[source]¶ 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
code/api/pennylane.qchem.overlap_integral
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