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-----------------------------------------------------------------
    version:       26.9.34
    developed by:  Leandro Seixas Rocha
    homepage:      https://github.com/seixas-research/mandacaru
    documentation: https://mandacaru.readthedocs.io/
-----------------------------------------------------------------

System:
├── architecture: arm64
├── platform:     Darwin
├── user:         leseixas
├── hostname:     safira
├── cwd:          /Users/leseixas/Library/CloudStorage/Dropbox/Repositories/seixas-research/mandacaru/examples
└── PID:          77913

Python:
├── version:    3.14.7 | packaged by conda-forge | (main, Sep  2 2026, 21:04:32) [Clang 20.1.8 ]
└── executable: /Users/leseixas/miniconda3/envs/mandacaru/bin/python

Dependencies:
├── ase version:         3.29.0     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/ase]
├── numpy version:       2.5.3      [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/numpy]
├── scipy version:       1.18.1     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/scipy]
├── matplotlib version:  3.11.2     [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/matplotlib]
└── qiskit version:      2.5.2      [/Users/leseixas/miniconda3/envs/mandacaru/lib/python3.14/site-packages/qiskit]

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

[SYSTEM]
    step: 1
    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

[BASIS]
    name: FAO
    family: all-electron
    nuclear_cusp_softening: 0.0945 Bohr
    basis_functions: 3
    functions:
        symbol  atoms  functions_per_atom
        ---------------------------------
        Li      1      2
        H       1      1

[ELECTRONS]
    grid spacing: 0.1 Angstrom (requested)
    grid points: 151 x 151 x 151 (spacing 0.1000 x 0.1000 x 0.1000 Angstrom)
    kinetic operator: finite difference
    k-points: Gamma (1x1x1 Monkhorst-Pack)
    charge: 0
    spin-polarized: False (multiplicity 1)
    reference state: hartree-fock
    frozen core: none
    mapping: Jordan-Wigner
    Hamiltonian: 118 Pauli terms
    spatial orbitals: 3
    electrons (alpha, beta): (2, 2)
    qubits: 6

[OPTIMIZATION SETUP]
    classical_optimizer: COBYLA
    max_iterations: 25
    gradient_method: parameter_shift
    gradient_formula: parameter-shift rule, exact for the generator's frequency set
    gradient_tol: 0.001
    gradient_units: Hartree
    pool: ceo
    pool_class: CEOPool
    pool_size: 8
    reoptimize_all_parameters: True
    state_vector_backend: dense matrices, 2^6 amplitudes
    device: AER_simulator
    backend_provider: qiskit
    circuit_execution: False
    shots: 0 (exact expectation values)
    circuit_profiling: True
    energy_unit: eV
    reference_energy_eV: -201.1348721152
    initial_ansatz: |HF> (0 parameters)

[ITERATIONS]
    iter        energy (eV)              type        |grad|      1q    cnot   depth operator
    ----------------------------------------------------------------------------------------
       1    -201.2589787299               ceo  3.015095e-01      40      48      65 CEO[q0,q2,q3,q5]{D(0,3->2,5)}
       2    -201.3167452185               ceo  1.025472e-01      74      96     129 CEO[q1,q2,q4,q5]{D(1,4->2,5)}
       3    -201.3239739114               ceo  4.971881e-02     108     144     193 CEO[q1,q2,q3,q5]{D(1,3->2,5)}
       4    -201.3311127679               ceo  4.941757e-02     142     192     257 CEO[q0,q2,q4,q5]{D(0,4->2,5)}
       5    -201.3327597836               ceo  2.263124e-02     148     196     264 CEO[q0,q2]{S(0->2)}
       6    -201.3340526312               ceo  1.991188e-02     153     200     265 CEO[q3,q5]{S(3->5)}
       7    -201.3356890457               ceo  9.938834e-03     158     204     273 CEO[q4,q5]{S(4->5)}
       8    -201.3368293272               ceo  8.201346e-03     164     208     273 CEO[q1,q2]{S(1->2)}
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: True
    optimal_energy_eV: -201.3368293272
    reference_energy_eV: -201.1348721152
    correlation_energy_eV: -0.2019572120
    num_operators: 8
    num_parameters: 8
    final_max_gradient: 2.763245e-04
    cost_evaluations: 567
    cnot_count: 208
    circuit_depth: 273
    one_qubit_gates: 164
    total_gates: 372
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0088
        parameter optimization                      0.1985
        circuit profiling                           0.3310
        integration: one-body integrals             0.0666
        integration: two-body integrals (fft)       2.0982
        --------------------------------------------------
        sum of timed stages                         2.7030
    untimed_s: 1.8390
    wall_time_s: 4.5420
    solver_wall_time_s: 4.5418
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 3260.4
    resident_memory_MiB: n/a
========================================================================
