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doc/source/tutorials/ansatz.rst

@@ -104,7 +104,7 @@ An example of how to build a UCC doubles circuit ansatz for the :math:`H_2` mole
 .. code-block:: python
 
     from qibochem.driver.molecule import Molecule
-    from qibochem.ansatz.hf_reference import hf_circuit 
+    from qibochem.ansatz.hf_reference import hf_circuit
     from qibochem.ansatz.ucc import ucc_circuit
 
     mol = Molecule([("H", (0.0, 0.0, 0.0)), ("H", (0.0, 0.0, 0.74804))])
@@ -139,7 +139,7 @@ An example of how to build a UCC doubles circuit ansatz for the :math:`H_2` mole
     q3: ... ─────o─RX─RX─o────────────o─RX─
 
 
-UCC with Qubit-Excitation-Based n-tuple Excitation 
+UCC with Qubit-Excitation-Based n-tuple Excitation
 --------------------------------------------------
 
 A CNOT depth-efficient quantum circuit for employing the UCC ansatz, dubbed the Qubit-Excitation-Based (QEB) n-tuple excitations for UCC, was constructed by Yordanov et al. [#f7]_ and Magoulas et al. [#f8]_, avoiding the exponential number of CNOT cascades in those developed before. [#f5]_ The quantum circuits generated have a reduction of CNOTs from :math:`(2n-1)2^{2n}` to :math:`2^{2n-1}+4n-2`.
@@ -272,4 +272,4 @@ The orthonormal molecular orbitals :math:`\phi` are optimized by a direct minimi
 
 .. [#f8] Yordanov Y. S. et al., 'Efficient Quantum Circuits for Quantum Computational Chemistry', Phys Rev A 102 (2020) 062612.
 
-.. [#f9] Magoulas, I. and Evangelista, F. A., 'CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations', J. Chem. Theory Comput. 19 (2023) 822. 
+.. [#f9] Magoulas, I. and Evangelista, F. A., 'CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations', J. Chem. Theory Comput. 19 (2023) 822.

src/qibochem/ansatz/__init__.py

@@ -1,13 +1,13 @@
 from qibochem.ansatz.basis_rotation import basis_rotation_gates
 from qibochem.ansatz.hardware_efficient import he_circuit
 from qibochem.ansatz.hf_reference import hf_circuit
+from qibochem.ansatz.qeb import qeb_circuit
 from qibochem.ansatz.ucc import (
     generate_excitations,
     mp2_amplitude,
     sort_excitations,
     ucc_ansatz,
     ucc_circuit,
 )
-from qibochem.ansatz.qeb import qeb_circuit
 
 # TODO: Probably can move some of the functions, e.g. generate_excitations/sort_excitations to a new 'util.py'

tests/test_ucc.py

@@ -10,6 +10,7 @@
 from qibo.hamiltonians import SymbolicHamiltonian
 
 from qibochem.ansatz import hf_circuit
+from qibochem.ansatz.qeb import qeb_circuit
 from qibochem.ansatz.ucc import (
     expi_pauli,
     generate_excitations,
@@ -18,7 +19,6 @@
     ucc_ansatz,
     ucc_circuit,
 )
-from qibochem.ansatz.qeb import qeb_circuit
 from qibochem.driver import Molecule
 
 
@@ -145,6 +145,7 @@ def test_ucc_circuit(excitation, mapping, basis_rotations, coeffs):
     # Check that number of parametrised gates matches
     assert len(test_circuit.get_parameters()) == len(basis_rotations)
 
+
 @pytest.mark.parametrize(
     "excitation,mapping,basis_rotations,coeffs",
     [
@@ -183,7 +184,7 @@ def test_qeb_circuit(excitation, mapping, basis_rotations, coeffs):
         control_circuit += pauli_term.circuit(-coeff * theta)
     control_result = control_circuit(nshots=1)
     control_state = control_result.state(True)
-    
+
     test_circuit = qeb_circuit(n_qubits, excitation, theta=theta, trotter_steps=1)
     test_result = test_circuit(nshots=1)
     test_state = test_result.state(True)
@@ -231,7 +232,6 @@ def test_ucc_ansatz_h2():
     assert np.allclose(mp2_guess_amplitudes, test_parameters)
 
 
-
 def test_ucc_ansatz_embedding():
     """Test the default arguments of ucc_ansatz using LiH with HF embedding applied, but without the HF circuit"""
     mol = Molecule([("Li", (0.0, 0.0, 0.0)), ("H", (0.0, 0.0, 1.4))])