qml.qchem.fermionic_observable¶
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fermionic_observable
(constant, one=None, two=None, cutoff=1e-12)[source]¶ Create a fermionic observable from molecular orbital integrals.
- Parameters
constant (array[float]) – the contribution of the core orbitals and nuclei
one (array[float]) – the one-particle molecular orbital integrals
two (array[float]) – the two-particle molecular orbital integrals
cutoff (float) – cutoff value for discarding the negligible integrals
- Returns
fermionic coefficients and operators
- Return type
tuple(array[float], list[int])
Example
>>> constant = np.array([1.0]) >>> integral = np.array([[0.5, -0.8270995], [-0.8270995, 0.5]]) >>> coeffs, ops = fermionic_observable(constant, integral) >>> ops [[], [0, 0], [0, 2], [1, 1], [1, 3], [2, 0], [2, 2], [3, 1], [3, 3]]
code/api/pennylane.qchem.fermionic_observable
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