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Qiskit-Extensions · Apr 8, 2023 · b5ff495 · b5ff495
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diff --git a/circuit_knitting_toolbox/entanglement_forging/entanglement_forging_ground_state_solver.py b/circuit_knitting_toolbox/entanglement_forging/entanglement_forging_ground_state_solver.py
@@ -32,7 +32,11 @@
 from qiskit.algorithms.optimizers import SPSA, Optimizer, OptimizerResult
 from qiskit.opflow import PauliSumOp, OperatorBase
 from qiskit.quantum_info import Statevector
-from qiskit_nature.second_q.problems import ElectronicStructureProblem, EigenstateResult, ElectronicBasis
+from qiskit_nature.second_q.problems import (
+    ElectronicStructureProblem,
+    EigenstateResult,
+    ElectronicBasis,
+)
 from qiskit_nature.second_q.algorithms import GroundStateSolver
 from qiskit_nature.second_q.drivers import PySCFDriver
 from qiskit_ibm_runtime import QiskitRuntimeService, Options
@@ -349,13 +353,9 @@ def solve(
         start_time = time()
 
         if callable(self._optimizer):
-            self.optimizer(
-                fun=evaluate_eigenvalue, x0=self._initial_point
-            )
+            self.optimizer(fun=evaluate_eigenvalue, x0=self._initial_point)
         else:
-            self.optimizer.minimize(
-                fun=evaluate_eigenvalue, x0=self._initial_point
-            )
+            self.optimizer.minimize(fun=evaluate_eigenvalue, x0=self._initial_point)
 
         elapsed_time = time() - start_time
 
@@ -445,7 +445,6 @@ def get_qubit_operators(
 
         hamiltonian_ops, self._energy_shift = cholesky_decomposition(
             problem, mo_coeffs, self._orbitals_to_reduce
-
         )
         return hamiltonian_ops
 

diff --git a/docs/how-tos/entanglement_forging/freeze-orbitals.ipynb b/docs/how-tos/entanglement_forging/freeze-orbitals.ipynb
@@ -39,7 +39,10 @@
     "from qiskit_nature.second_q.drivers import PySCFDriver\n",
     "from qiskit_nature.second_q.problems import ElectronicStructureProblem\n",
     "from qiskit_nature.second_q.mappers import QubitConverter, JordanWignerMapper\n",
-    "from qiskit_nature.second_q.algorithms import GroundStateEigensolver, NumPyMinimumEigensolverFactory\n",
+    "from qiskit_nature.second_q.algorithms import (\n",
+    "    GroundStateEigensolver,\n",
+    "    NumPyMinimumEigensolverFactory,\n",
+    ")\n",
     "\n",
     "from circuit_knitting_toolbox.entanglement_forging import (\n",
     "    EntanglementForgingAnsatz,\n",
@@ -76,7 +79,9 @@
     "H2_x = radius_2 * np.cos(np.pi / 180 * thetas_in_deg)\n",
     "H2_y = radius_2 * np.sin(np.pi / 180 * thetas_in_deg)\n",
     "\n",
-    "driver = PySCFDriver(f\"O 0.0 0.0 0.0; H {H1_x} 0.0 0.0; H {H2_x} {H2_y} 0.0\", basis=\"sto6g\")\n",
+    "driver = PySCFDriver(\n",
+    "    f\"O 0.0 0.0 0.0; H {H1_x} 0.0 0.0; H {H2_x} {H2_y} 0.0\", basis=\"sto6g\"\n",
+    ")\n",
     "driver.run()\n",
     "problem = driver.to_problem()\n",
     "converter = QubitConverter(JordanWignerMapper())"

diff --git a/docs/how-tos/entanglement_forging/use-asymmetric-bitstrings.ipynb b/docs/how-tos/entanglement_forging/use-asymmetric-bitstrings.ipynb
@@ -65,15 +65,16 @@
    "outputs": [],
    "source": [
     "# Define a molecular system of interest - Methyl radical\n",
-    "molecule = MoleculeInfo(symbols=\"CHHH\",\n",
-    "                        coords=[\n",
-    "                            (0.0, 0.0, 0.0),\n",
-    "                            (1.0790, 0.0, 0.0),\n",
-    "                            (-0.5395, -0.9344, 0.0),\n",
-    "                            (-0.5395, 0.9344, 0.0)\n",
-    "                        ],\n",
-    "                        multiplicity=2\n",
-    "                       )\n",
+    "molecule = MoleculeInfo(\n",
+    "    symbols=\"CHHH\",\n",
+    "    coords=[\n",
+    "        (0.0, 0.0, 0.0),\n",
+    "        (1.0790, 0.0, 0.0),\n",
+    "        (-0.5395, -0.9344, 0.0),\n",
+    "        (-0.5395, 0.9344, 0.0),\n",
+    "    ],\n",
+    "    multiplicity=2,\n",
+    ")\n",
     "\n",
     "driver = PySCFDriver.from_molecule(molecule)\n",
     "driver.run()\n",
@@ -101,13 +102,27 @@
     "nuclear_repulsion_energy = problem_reduced.nuclear_repulsion_energy\n",
     "\n",
     "# These are the integrals in the molecular orbital basis retrieved from the 6 orbital active space.\n",
-    "one_body_integrals_alpha = problem_reduced.hamiltonian.electronic_integrals.one_body.alpha[\"+-\"]\n",
-    "one_body_integrals_beta = problem_reduced.hamiltonian.electronic_integrals.one_body.beta[\"+-\"]\n",
-    "two_body_integrals_alpha_alpha = problem_reduced.hamiltonian.electronic_integrals.two_body.alpha['++--']\n",
-    "two_body_integrals_beta_beta = problem_reduced.hamiltonian.electronic_integrals.two_body.beta['++--']\n",
-    "two_body_integrals_alpha_beta = problem_reduced.hamiltonian.electronic_integrals.two_body.alpha_beta['++--']\n",
-    "two_body_integrals_beta_alpha = problem_reduced.hamiltonian.electronic_integrals.two_body.beta_alpha['++--']\n",
-    "two_body_integrals_beta_beta = problem_reduced.hamiltonian.electronic_integrals.two_body.beta['++--']"
+    "one_body_integrals_alpha = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.one_body.alpha[\"+-\"]\n",
+    ")\n",
+    "one_body_integrals_beta = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.one_body.beta[\"+-\"]\n",
+    ")\n",
+    "two_body_integrals_alpha_alpha = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.two_body.alpha[\"++--\"]\n",
+    ")\n",
+    "two_body_integrals_beta_beta = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.two_body.beta[\"++--\"]\n",
+    ")\n",
+    "two_body_integrals_alpha_beta = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.two_body.alpha_beta[\"++--\"]\n",
+    ")\n",
+    "two_body_integrals_beta_alpha = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.two_body.beta_alpha[\"++--\"]\n",
+    ")\n",
+    "two_body_integrals_beta_beta = (\n",
+    "    problem_reduced.hamiltonian.electronic_integrals.two_body.beta[\"++--\"]\n",
+    ")"
    ]
   },
   {
@@ -124,7 +139,9 @@
    "outputs": [],
    "source": [
     "# Create an ElectronicStructureProblem from our IntegralDriver and performing second quantization transformation\n",
-    "hamiltonian = ElectronicEnergy.from_raw_integrals(one_body_integrals_alpha, two_body_integrals_alpha_alpha)\n",
+    "hamiltonian = ElectronicEnergy.from_raw_integrals(\n",
+    "    one_body_integrals_alpha, two_body_integrals_alpha_alpha\n",
+    ")\n",
     "hamiltonian.nuclear_repulsion_energy = nuclear_repulsion_energy\n",
     "problem = ElectronicStructureProblem(hamiltonian)\n",
     "problem.num_particles = (3, 2)\n",

diff --git a/docs/tutorials/entanglement_forging/tutorial_2_forging_with_quantum_serverless.ipynb b/docs/tutorials/entanglement_forging/tutorial_2_forging_with_quantum_serverless.ipynb
@@ -51,7 +51,9 @@
     "system_data = np.load(Path(\"data\") / \"reactant_2mo.npz\")\n",
     "num_molecular_orbitals = 2\n",
     "\n",
-    "hamiltonian = ElectronicEnergy.from_raw_integrals(system_data[\"h1\"], system_data[\"Gamma_eri\"])\n",
+    "hamiltonian = ElectronicEnergy.from_raw_integrals(\n",
+    "    system_data[\"h1\"], system_data[\"Gamma_eri\"]\n",
+    ")\n",
     "hamiltonian.nuclear_repulsion_energy = system_data[\"h0\"]\n",
     "problem = ElectronicStructureProblem(hamiltonian)\n",
     "problem.num_particles = (system_data[\"na\"], system_data[\"nb\"])\n",