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

[METADATA]
units: Angstrom
n_atoms: 2
geometry:
  Li      0.0000000000     0.0000000000    -0.7975000000
  H       0.0000000000     0.0000000000     0.7975000000
cell_present: False
cell_vectors: (non-periodic)

[OPTIMIZATION SETUP]
classical_optimizer: COBYLA
energy_unit: eV
max_iterations: 25
gradient_tol: 0.001
reference_energy_eV: -231.5308511533
initial_ansatz: |HF> (0 parameters)
mapping: jordan_wigner
num_particles: (2, 2)
pool_size: 8

------------------------------------------------------------------------
[ITERATION 1]
selected_operator: CEO[q1,q2,q4,q5]{D(1,4->2,5)}
  kind: ceo
  gradient: 1.277317e-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: 6.209924
energy_eV: -231.7155059073
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|=4.670185e-12
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=2.525727e-11
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=4.670183e-12
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=2.525737e-11
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=4.263166e-03
        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|=3.222256e-03
        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|=3.222256e-03
        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|=1.277317e-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 2]
selected_operator: CEO[q4,q5]{S(4->5)}
  kind: ceo
  gradient: 2.563490e-02
  pauli: -0.5j IIIIXY  +0.5j IIIIYX
expressivity_E: 1.465464
energy_eV: -231.7398274276
num_parameters: 2
cnot_count: 52
circuit_depth: 73
total_gates: 98
one_qubit_gates: 46
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=1.385306e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=2.563490e-02
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.385306e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=2.563490e-02 (selected)
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.665247e-03
        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|=2.344592e-03
        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|=2.344592e-03
        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|=5.367826e-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 3]
selected_operator: CEO[q1,q2]{S(1->2)}
  kind: ceo
  gradient: 1.408586e-02
  pauli: -0.5j IXYIII  +0.5j IYXIII
expressivity_E: 1.116302
energy_eV: -231.7487800592
num_parameters: 3
cnot_count: 56
circuit_depth: 73
total_gates: 107
one_qubit_gates: 51
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=2.839605e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=1.408586e-02 (selected)
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=1.772385e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=1.205474e-05
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.775087e-03
        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|=2.676067e-03
        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|=2.353939e-03
        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|=9.556825e-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 4]
selected_operator: CEO[q0,q2,q3,q5]{D(0,3->2,5)}
  kind: ceo
  gradient: 3.824021e-03
  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: 0.993920
energy_eV: -231.7487950954
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|=3.606631e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=1.556062e-05
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=3.602455e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=3.489905e-05
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=3.824021e-03 (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|=2.587388e-03
        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|=2.586227e-03
        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|=9.933162e-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[q1,q2,q3,q5]{D(1,3->2,5)}
  kind: ceo
  gradient: 2.614693e-03
  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: 0.866909
energy_eV: -231.7488119969
num_parameters: 5
cnot_count: 152
circuit_depth: 201
total_gates: 271
one_qubit_gates: 119
pool_size: 8
operator_pool:
  [  0] CEO[q0,q2]{S(0->2)}  |grad|=3.687186e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=5.429051e-05
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=3.691630e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=1.072510e-04
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=4.690753e-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|=2.613475e-03
        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|=2.614693e-03 (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|=1.082272e-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[q0,q2,q4,q5]{D(0,4->2,5)}
  kind: ceo
  gradient: 2.614599e-03
  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: 0.714121
energy_eV: -231.7488276333
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|=3.697617e-04
        pauli: -0.5j XIYIII  +0.5j YIXIII
  [  1] CEO[q1,q2]{S(1->2)}  |grad|=3.698431e-05
        pauli: -0.5j IXYIII  +0.5j IYXIII
  [  2] CEO[q3,q5]{S(3->5)}  |grad|=2.243368e-04
        pauli: -0.5j IIIXIY  +0.5j IIIYIX
  [  3] CEO[q4,q5]{S(4->5)}  |grad|=1.169304e-05
        pauli: -0.5j IIIIXY  +0.5j IIIIYX
  [  4] CEO[q0,q2,q3,q5]{D(0,3->2,5)}  |grad|=2.723310e-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|=2.614599e-03 (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|=5.438980e-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|=4.878164e-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: -231.7488276333
reference_energy_eV: -231.5308511533
correlation_energy_eV: -0.2179764800
num_operators: 6
num_parameters: 6
final_expressivity_E: 0.714121
final_max_gradient: 7.943956e-04
cost_evaluations: 242
cnot_count: 200
circuit_depth: 265
one_qubit_gates: 153
total_gates: 353
operator_sequence: CEO[q1,q2,q4,q5]{D(1,4->2,5)} -> CEO[q4,q5]{S(4->5)} -> CEO[q1,q2]{S(1->2)} -> CEO[q0,q2,q3,q5]{D(0,3->2,5)} -> CEO[q1,q2,q3,q5]{D(1,3->2,5)} -> CEO[q0,q2,q4,q5]{D(0,4->2,5)}
========================================================================
