========================================================================
 ADAPT-VQE (CEOPool, 6 qubits)
========================================================================

[METADATA]
units: Angstrom
n_atoms: 3
geometry:
  Be      5.0000000000     5.0000000000     5.0000000000
  H       5.0000000000     5.0000000000     3.6660000000
  H       5.0000000000     5.0000000000     6.3340000000
cell_present: True
cell_vectors:
  a1 = [ 10.0000000000   0.0000000000   0.0000000000]
  a2 = [  0.0000000000  10.0000000000   0.0000000000]
  a3 = [  0.0000000000   0.0000000000  10.0000000000]
cell_lengths: a=10.0000000000 b=10.0000000000 c=10.0000000000
cell_angles: alpha=90.000000 beta=90.000000 gamma=90.000000

[OPTIMIZATION SETUP]
classical_optimizer: COBYLA
energy_unit: eV
max_iterations: 25
gradient_tol: 0.001
reference_energy_eV: -384.3573152246
initial_ansatz: |HF> (0 parameters)
mapping: jordan_wigner
num_particles: (2, 2)
pool_size: 8

------------------------------------------------------------------------
[ITERATION 1]
selected_operator: CEO[q0,q2,q3,q5]{D(0,3->2,5)}
  kind: ceo
  gradient: 1.453864e-01
  pauli: -0.125j XIXXIY  +0.125j XIXYIX  -0.125j XIYXIX  -0.125j XIYYIY  +0.125j YIXXIX  +0.125j YIXYIY  -0.125j YIYXIY  +0.125j YIYYIX
expressivity_E: 6.209924
energy_eV: -384.4389203174
num_parameters: 1
cnot_count: 48
circuit_depth: 65
total_gates: 88
one_qubit_gates: 40
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=1.054143e-10
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=0.000000e+00
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.054143e-10
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=0.000000e+00
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.453864e-01 (selected)
        pauli: -0.125j XIXXIY  +0.125j XIXYIX  -0.125j XIYXIX  -0.125j XIYYIY  +0.125j YIXXIX  +0.125j YIXYIY  -0.125j YIYXIY  +0.125j YIYYIX
  [  5] CEO[q0,q2,q4,q5]{D(0,4->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j XIXIXY  +0.125j XIXIYX  -0.125j XIYIXX  -0.125j XIYIYY  +0.125j YIXIXX  +0.125j YIXIYY  -0.125j YIYIXY  +0.125j YIYIYX
  [  6] CEO[q1,q2,q3,q5]{D(1,3->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j IXXXIY  +0.125j IXXYIX  -0.125j IXYXIX  -0.125j IXYYIY  +0.125j IYXXIX  +0.125j IYXYIY  -0.125j IYYXIY  +0.125j IYYYIX
  [  7] CEO[q1,q2,q4,q5]{D(1,4->2,5)}  |grad|=9.147581e-02
        pauli: -0.125j IXXIXY  +0.125j IXXIYX  -0.125j IXYIXX  -0.125j IXYIYY  +0.125j IYXIXX  +0.125j IYXIYY  -0.125j IYYIXY  +0.125j IYYIYX

------------------------------------------------------------------------
[ITERATION 2]
selected_operator: CEO[q1,q2,q4,q5]{D(1,4->2,5)}
  kind: ceo
  gradient: 7.497554e-02
  pauli: -0.125j IXXIXY  +0.125j IXXIYX  -0.125j IXYIXX  -0.125j IXYIYY  +0.125j IYXIXX  +0.125j IYXIYY  -0.125j IYYIXY  +0.125j IYYIYX
expressivity_E: 2.911516
energy_eV: -384.4612448410
num_parameters: 2
cnot_count: 96
circuit_depth: 129
total_gates: 170
one_qubit_gates: 74
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=8.445777e-03
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=0.000000e+00
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=8.445777e-03
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=0.000000e+00
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=6.611699e-05
        pauli: -0.125j XIXXIY  +0.125j XIXYIX  -0.125j XIYXIX  -0.125j XIYYIY  +0.125j YIXXIX  +0.125j YIXYIY  -0.125j YIYXIY  +0.125j YIYYIX
  [  5] CEO[q0,q2,q4,q5]{D(0,4->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j XIXIXY  +0.125j XIXIYX  -0.125j XIYIXX  -0.125j XIYIYY  +0.125j YIXIXX  +0.125j YIXIYY  -0.125j YIYIXY  +0.125j YIYIYX
  [  6] CEO[q1,q2,q3,q5]{D(1,3->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j IXXXIY  +0.125j IXXYIX  -0.125j IXYXIX  -0.125j IXYYIY  +0.125j IYXXIX  +0.125j IYXYIY  -0.125j IYYXIY  +0.125j IYYYIX
  [  7] CEO[q1,q2,q4,q5]{D(1,4->2,5)}  |grad|=7.497554e-02 (selected)
        pauli: -0.125j IXXIXY  +0.125j IXXIYX  -0.125j IXYIXX  -0.125j IXYIYY  +0.125j IYXIXX  +0.125j IYXIYY  -0.125j IYYIXY  +0.125j IYYIYX

------------------------------------------------------------------------
[ITERATION 3]
selected_operator: CEO[q0,q2]{S(0->2)}
  kind: ceo
  gradient: 1.160907e-02
  pauli: -0.5j XIYIII  +0.5j YIXIII
expressivity_E: 0.877680
energy_eV: -384.4623888422
num_parameters: 3
cnot_count: 100
circuit_depth: 136
total_gates: 179
one_qubit_gates: 79
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=1.160907e-02 (selected)
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=0.000000e+00
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.160907e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=0.000000e+00
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.189017e-05
        pauli: -0.125j XIXXIY  +0.125j XIXYIX  -0.125j XIYXIX  -0.125j XIYYIY  +0.125j YIXXIX  +0.125j YIXYIY  -0.125j YIYXIY  +0.125j YIYYIX
  [  5] CEO[q0,q2,q4,q5]{D(0,4->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j XIXIXY  +0.125j XIXIYX  -0.125j XIYIXX  -0.125j XIYIYY  +0.125j YIXIXX  +0.125j YIXIYY  -0.125j YIYIXY  +0.125j YIYIYX
  [  6] CEO[q1,q2,q3,q5]{D(1,3->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j IXXXIY  +0.125j IXXYIX  -0.125j IXYXIX  -0.125j IXYYIY  +0.125j IYXXIX  +0.125j IYXYIY  -0.125j IYYXIY  +0.125j IYYYIX
  [  7] CEO[q1,q2,q4,q5]{D(1,4->2,5)}  |grad|=5.588090e-05
        pauli: -0.125j IXXIXY  +0.125j IXXIYX  -0.125j IXYIXX  -0.125j IXYIYY  +0.125j IYXIXX  +0.125j IYXIYY  -0.125j IYYIXY  +0.125j IYYIYX

------------------------------------------------------------------------
[ITERATION 4]
selected_operator: CEO[q3,q5]{S(3->5)}
  kind: ceo
  gradient: 9.776358e-03
  pauli: -0.5j IIIXIY  +0.5j IIIYIX
expressivity_E: 0.809815
energy_eV: -384.4632204267
num_parameters: 4
cnot_count: 104
circuit_depth: 137
total_gates: 189
one_qubit_gates: 85
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=8.901639e-06
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=0.000000e+00
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=9.776358e-03 (selected)
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=0.000000e+00
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.905243e-05
        pauli: -0.125j XIXXIY  +0.125j XIXYIX  -0.125j XIYXIX  -0.125j XIYYIY  +0.125j YIXXIX  +0.125j YIXYIY  -0.125j YIYXIY  +0.125j YIYYIX
  [  5] CEO[q0,q2,q4,q5]{D(0,4->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j XIXIXY  +0.125j XIXIYX  -0.125j XIYIXX  -0.125j XIYIYY  +0.125j YIXIXX  +0.125j YIXIYY  -0.125j YIYIXY  +0.125j YIYIYX
  [  6] CEO[q1,q2,q3,q5]{D(1,3->2,5)}  |grad|=0.000000e+00
        pauli: -0.125j IXXXIY  +0.125j IXXYIX  -0.125j IXYXIX  -0.125j IXYYIY  +0.125j IYXXIX  +0.125j IYXYIY  -0.125j IYYXIY  +0.125j IYYYIX
  [  7] CEO[q1,q2,q4,q5]{D(1,4->2,5)}  |grad|=1.027471e-04
        pauli: -0.125j IXXIXY  +0.125j IXXIYX  -0.125j IXYIXX  -0.125j IXYIYY  +0.125j IYXIXX  +0.125j IYXIYY  -0.125j IYYIXY  +0.125j IYYIYX

========================================================================
[SUMMARY]
converged: True
classical_optimizer: COBYLA
optimal_energy_eV: -384.4632204267
reference_energy_eV: -384.3573152246
correlation_energy_eV: -0.1059052021
num_operators: 4
num_parameters: 4
final_expressivity_E: 0.809815
final_max_gradient: 1.462182e-04
cost_evaluations: 151
cnot_count: 104
circuit_depth: 137
one_qubit_gates: 85
total_gates: 189
operator_sequence: CEO[q0,q2,q3,q5]{D(0,3->2,5)} -> CEO[q1,q2,q4,q5]{D(1,4->2,5)} -> CEO[q0,q2]{S(0->2)} -> CEO[q3,q5]{S(3->5)}
========================================================================
