qml.qchem.hf_energy

hf_energy(mol)

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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