========================================================================
 ADAPT-VQE (CEOPool, 4 qubits)
========================================================================

[METADATA]
units: Angstrom
n_atoms: 2
geometry:
  H       6.0000000000     6.0000000000     5.6300000000
  H       6.0000000000     6.0000000000     6.3700000000
cell_present: True
cell_vectors:
  a1 = [ 12.0000000000   0.0000000000   0.0000000000]
  a2 = [  0.0000000000  12.0000000000   0.0000000000]
  a3 = [  0.0000000000   0.0000000000  12.0000000000]
cell_lengths: a=12.0000000000 b=12.0000000000 c=12.0000000000
cell_angles: alpha=90.000000 beta=90.000000 gamma=90.000000

[OPTIMIZATION SETUP]
classical_optimizer: COBYLA
energy_unit: eV
max_iterations: 15
gradient_tol: 0.0001
reference_energy_eV: -38.0877883343
initial_ansatz: |HF> (0 parameters)
mapping: jordan_wigner
num_particles: (1, 1)
pool_size: 3

------------------------------------------------------------------------
[ITERATION 1]
selected_operator: CEO[q0,q1,q2,q3]{D(0,2->1,3)}
  kind: ceo
  gradient: 2.786478e-01
  pauli: -0.125j XXXY  +0.125j XXYX  -0.125j XYXX  -0.125j XYYY  +0.125j YXXX  +0.125j YXYY  -0.125j YYXY  +0.125j YYYX
expressivity_E: 1.934351
energy_eV: -38.8094137206
num_parameters: 1
cnot_count: 48
circuit_depth: 65
total_gates: 86
one_qubit_gates: 38
pool_size: 3
operator_pool:
  [  0] CEO[q0,q1]{S(0->1)}  |grad|=0.000000e+00
        pauli: -0.5j XYII  +0.5j YXII
  [  1] CEO[q2,q3]{S(2->3)}  |grad|=0.000000e+00
        pauli: -0.5j IIXY  +0.5j IIYX
  [  2] CEO[q0,q1,q2,q3]{D(0,2->1,3)}  |grad|=2.786478e-01 (selected)
        pauli: -0.125j XXXY  +0.125j XXYX  -0.125j XYXX  -0.125j XYYY  +0.125j YXXX  +0.125j YXYY  -0.125j YYXY  +0.125j YYYX

========================================================================
[SUMMARY]
converged: True
classical_optimizer: COBYLA
optimal_energy_eV: -38.8094137206
reference_energy_eV: -38.0877883343
correlation_energy_eV: -0.7216253864
num_operators: 1
num_parameters: 1
final_expressivity_E: 1.934351
final_max_gradient: 1.152286e-05
cost_evaluations: 25
cnot_count: 48
circuit_depth: 65
one_qubit_gates: 38
total_gates: 86
operator_sequence: CEO[q0,q1,q2,q3]{D(0,2->1,3)}
========================================================================
