qml.qchem.hf_state¶
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hf_state
(electrons, orbitals)[source]¶ Generate the occupation-number vector representing the Hartree-Fock state.
The many-particle wave function in the Hartree-Fock (HF) approximation is a Slater determinant. In Fock space, a Slater determinant for \(N\) electrons is represented by the occupation-number vector:
\[\begin{split}\vert {\bf n} \rangle = \vert n_1, n_2, \dots, n_\mathrm{orbs} \rangle, n_i = \left\lbrace \begin{array}{ll} 1 & i \leq N \\ 0 & i > N \end{array} \right.,\end{split}\]where \(n_i\) indicates the occupation of the \(i\)-th orbital.
- Parameters
electrons (int) – Number of electrons. If an active space is defined, this is the number of active electrons.
orbitals (int) – Number of spin orbitals. If an active space is defined, this is the number of active spin-orbitals.
- Returns
NumPy array containing the vector \(\vert {\bf n} \rangle\)
- Return type
array
Example
>>> state = hf_state(2, 6) >>> print(state) [1 1 0 0 0 0]
code/api/pennylane.qchem.hf_state
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