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9bd7824..ce7068c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -16,10 +16,10 @@ packages = [{ include = "qibochem", from = "src" }] [tool.poetry.dependencies] python = ">=3.9,<3.12" -qibo = ">=0.2.0" -openfermion = "^1.5" -pyscf = "^2.4.0" -scipy = "^1.10.1" +qibo = ">=0.2.8" +openfermion = "^1.6" +pyscf = "^2.5.0" +scipy = "^1.13" [build-system] requires = ["poetry-core"] diff --git a/src/qibochem/ansatz/hf_reference.py b/src/qibochem/ansatz/hf_reference.py index db64f6a..7b46403 100644 --- a/src/qibochem/ansatz/hf_reference.py +++ b/src/qibochem/ansatz/hf_reference.py @@ -68,6 +68,7 @@ def hf_circuit(n_qubits, n_electrons, ferm_qubit_map=None): raise KeyError("Fermon-to-qubit mapping must be either 'jw' or 'bk'") # Occupation number of SOs + mapped_occ_n = None occ_n = np.concatenate((np.ones(n_electrons), np.zeros(n_qubits - n_electrons))) if ferm_qubit_map == "jw": mapped_occ_n = occ_n