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

[METADATA]
units: Angstrom
n_atoms: 2
geometry:
  Li      7.5000000000     7.5000000000     6.7025000000
  H       7.5000000000     7.5000000000     8.2975000000
cell_present: True
cell_vectors:
  a1 = [ 15.0000000000   0.0000000000   0.0000000000]
  a2 = [  0.0000000000  15.0000000000   0.0000000000]
  a3 = [  0.0000000000   0.0000000000  15.0000000000]
cell_lengths: a=15.0000000000 b=15.0000000000 c=15.0000000000
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: -201.1348739374
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: 3.015094e-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: -201.2589805127
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|=2.018692e-11
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=2.198314e-10
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.018668e-11
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=2.198315e-10
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.015094e-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|=5.251457e-02
        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|=5.251457e-02
        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|=1.037011e-01
        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: 1.025472e-01
  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: -201.3167470220
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|=1.938576e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=3.008014e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.938576e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=3.008014e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=5.874547e-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|=4.645392e-02
        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|=4.645392e-02
        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|=1.025472e-01 (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,q4,q5]{D(0,4->2,5)}
  kind: ceo
  gradient: 4.972003e-02
  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
expressivity_E: 2.050631
energy_eV: -201.3239755980
num_parameters: 3
cnot_count: 144
circuit_depth: 193
total_gates: 252
one_qubit_gates: 108
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=2.011764e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.111243e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.011764e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=8.111243e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=7.839309e-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|=4.972003e-02 (selected)
        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|=4.972003e-02
        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|=4.159719e-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[q1,q2,q3,q5]{D(1,3->2,5)}
  kind: ceo
  gradient: 4.941416e-02
  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
expressivity_E: 2.242283
energy_eV: -201.3311150227
num_parameters: 4
cnot_count: 192
circuit_depth: 257
total_gates: 334
one_qubit_gates: 142
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=2.164664e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.082351e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.108949e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.496575e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.027571e-04
        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|=2.515710e-04
        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|=4.941416e-02 (selected)
        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|=4.505249e-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 5]
selected_operator: CEO[q3,q5]{S(3->5)}
  kind: ceo
  gradient: 2.262211e-02
  pauli: -0.5j IIIXIY  +0.5j IIIYIX
expressivity_E: 0.886860
energy_eV: -201.3327614606
num_parameters: 5
cnot_count: 196
circuit_depth: 265
total_gates: 344
one_qubit_gates: 148
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=2.262086e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=9.429251e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.262211e-02 (selected)
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.426011e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.703084e-04
        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|=1.022396e-04
        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|=1.183286e-05
        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|=9.823475e-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 6]
selected_operator: CEO[q0,q2]{S(0->2)}
  kind: ceo
  gradient: 1.993929e-02
  pauli: -0.5j XIYIII  +0.5j YIXIII
expressivity_E: 0.399153
energy_eV: -201.3340543912
num_parameters: 6
cnot_count: 200
circuit_depth: 265
total_gates: 353
one_qubit_gates: 153
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=1.993929e-02 (selected)
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=1.000157e-02
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.755459e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.434054e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.401198e-04
        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|=1.741296e-04
        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|=2.493037e-04
        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|=9.640940e-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 7]
selected_operator: CEO[q1,q2]{S(1->2)}
  kind: ceo
  gradient: 9.933961e-03
  pauli: -0.5j IXYIII  +0.5j IYXIII
expressivity_E: 0.442867
energy_eV: -201.3356907471
num_parameters: 7
cnot_count: 204
circuit_depth: 272
total_gates: 362
one_qubit_gates: 158
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=9.009711e-05
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=9.933961e-03 (selected)
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.011167e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.931834e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.308787e-04
        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|=2.191351e-05
        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|=8.337273e-05
        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|=2.876730e-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 8]
selected_operator: CEO[q4,q5]{S(4->5)}
  kind: ceo
  gradient: 8.202263e-03
  pauli: -0.5j IIIIXY  +0.5j IIIIYX
expressivity_E: 0.253250
energy_eV: -201.3368319633
num_parameters: 8
cnot_count: 208
circuit_depth: 273
total_gates: 372
one_qubit_gates: 164
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=1.498653e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=2.467652e-04
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.886768e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=8.202263e-03 (selected)
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.385055e-04
        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|=3.707398e-04
        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|=6.953300e-05
        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|=8.922701e-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

========================================================================
[SUMMARY]
converged: True
classical_optimizer: COBYLA
optimal_energy_eV: -201.3368319633
reference_energy_eV: -201.1348739374
correlation_energy_eV: -0.2019580260
num_operators: 8
num_parameters: 8
final_expressivity_E: 0.253250
final_max_gradient: 1.306282e-04
cost_evaluations: 570
cnot_count: 208
circuit_depth: 273
one_qubit_gates: 164
total_gates: 372
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,q4,q5]{D(0,4->2,5)} -> CEO[q1,q2,q3,q5]{D(1,3->2,5)} -> CEO[q3,q5]{S(3->5)} -> CEO[q0,q2]{S(0->2)} -> CEO[q1,q2]{S(1->2)} -> CEO[q4,q5]{S(4->5)}
========================================================================
