qml.qchem.hf_energy¶
-
hf_energy
(mol)[source]¶ Return a function that computes the Hartree-Fock energy.
- Parameters
mol (Molecule) – the molecule object
- Returns
function that computes the Hartree-Fock energy
- 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([[3.42525091, 0.62391373, 0.1688554], >>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True) >>> mol = qml.qchem.Molecule(symbols, geometry, alpha=alpha) >>> args = [alpha] >>> hf_energy(mol)(*args) -1.065999461545263
code/api/pennylane.qchem.hf_energy
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