========================================================================
 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: -201.1348739373
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|=3.546922e-11
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.867860e-11
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=3.546956e-11
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=8.867907e-11
        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: -201.3167468773
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|=5.874552e-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: 4.971624e-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: -201.3239755963
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|=2.013559e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.114249e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.013559e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=8.114249e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.447999e-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|=4.971624e-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|=4.971624e-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|=1.108755e-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: 4.940909e-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: -201.3311149411
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|=2.166297e-02
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.076258e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.110019e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.504895e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.189094e-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|=2.600040e-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|=4.940909e-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|=3.677134e-06
        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[q0,q2]{S(0->2)}
  kind: ceo
  gradient: 2.261450e-02
  pauli: -0.5j XIYIII  +0.5j YIXIII
expressivity_E: 0.794000
energy_eV: -201.3327613166
num_parameters: 5
cnot_count: 196
circuit_depth: 264
total_gates: 343
one_qubit_gates: 147
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=2.261450e-02 (selected)
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=9.432758e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.261378e-02
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.434623e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=9.436315e-06
        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|=2.116845e-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|=1.460072e-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|=1.263113e-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

------------------------------------------------------------------------
[ITERATION 6]
selected_operator: CEO[q3,q5]{S(3->5)}
  kind: ceo
  gradient: 1.984756e-02
  pauli: -0.5j IIIXIY  +0.5j IIIYIX
expressivity_E: 0.369266
energy_eV: -201.3340541541
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|=3.076250e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=9.407607e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.984756e-02 (selected)
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.990583e-03
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=1.014609e-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|=2.237655e-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|=1.718305e-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|=1.664838e-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

------------------------------------------------------------------------
[ITERATION 7]
selected_operator: CEO[q4,q5]{S(4->5)}
  kind: ceo
  gradient: 9.894758e-03
  pauli: -0.5j IIIIXY  +0.5j IIIIYX
expressivity_E: 0.334629
energy_eV: -201.3356873185
num_parameters: 7
cnot_count: 204
circuit_depth: 273
total_gates: 363
one_qubit_gates: 159
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=6.458827e-06
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=9.894357e-03
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=3.675322e-05
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=9.894758e-03 (selected)
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.014769e-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|=1.739431e-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|=1.569507e-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|=2.513457e-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

------------------------------------------------------------------------
[ITERATION 8]
selected_operator: CEO[q1,q2]{S(1->2)}
  kind: ceo
  gradient: 8.245168e-03
  pauli: -0.5j IXYIII  +0.5j IYXIII
expressivity_E: 0.225209
energy_eV: -201.3368300373
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|=3.528072e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=8.245168e-03 (selected)
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=3.474198e-05
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=4.859721e-04
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.125729e-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|=9.779402e-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|=8.234061e-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|=2.353445e-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: -201.3368300373
reference_energy_eV: -201.1348739373
correlation_energy_eV: -0.2019561000
num_operators: 8
num_parameters: 8
final_expressivity_E: 0.225209
final_max_gradient: 3.398345e-04
cost_evaluations: 559
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[q0,q2]{S(0->2)} -> CEO[q3,q5]{S(3->5)} -> CEO[q4,q5]{S(4->5)} -> CEO[q1,q2]{S(1->2)}
========================================================================
