qml.qchem.attraction_integral¶
-
attraction_integral
(r, basis_a, basis_b, normalize=True)[source]¶ Return a function that computes the nuclear attraction integral for two contracted Gaussian functions.
- Parameters
r (array[float]) – position vector of nucleus
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 electron-nuclear attraction 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) >>> alpha = np.array([[3.425250914, 0.6239137298, 0.168855404], >>> [3.425250914, 0.6239137298, 0.168855404]], requires_grad = True) >>> mol = qml.qchem.Molecule(symbols, geometry, alpha=alpha) >>> basis_a = mol.basis_set[0] >>> basis_b = mol.basis_set[1] >>> args = [mol.alpha] >>> attraction_integral(geometry[0], basis_a, basis_b)(*args) 0.801208332328965
code/api/pennylane.qchem.attraction_integral
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