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-----------------------------------------------------------------
    version:       26.9.37
    developed by:  Leandro Seixas Rocha
    website:       https://mandacaru.seixas.dev
    repository:    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:          23887

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 (FermionicPool, 10 qubits)
========================================================================

[SYSTEM]
    step: 1
    units: Angstrom
    n_atoms: 2
    geometry:
        O       4.0000000000     4.0000000000     3.3960000000
        O       4.0000000000     4.0000000000     4.6040000000
    cell_present: True
    cell_vectors:
        a1 = [  8.0000000000   0.0000000000   0.0000000000]
        a2 = [  0.0000000000   8.0000000000   0.0000000000]
        a3 = [  0.0000000000   0.0000000000   8.0000000000]
    cell_lengths: a=8.0000000000 b=8.0000000000 c=8.0000000000
    cell_angles: alpha=90.000000 beta=90.000000 gamma=90.000000
    pbc: a=True b=True c=True (3-D, periodic along a, b, c)
    initial_magnetic_moments: [1.0, 1.0]

[BASIS]
    name: FAO
    family: all-electron
    nuclear_cusp_softening: 0.2362 Bohr
    basis_functions: 10
    frozen_orbitals: 5 [0, 1, 2, 3, 4]
    functions:
        symbol  atoms  functions_per_atom
        ---------------------------------
        O       2      5

[ELECTRONS]
    grid spacing: 0.25 Angstrom (requested)
    grid points: 33 x 33 x 33 (spacing 0.2500 x 0.2500 x 0.2500 Angstrom)
    kinetic operator: finite difference
    k-points: Gamma (1x1x1 Monkhorst-Pack)
    charge: 0
    spin-polarized: True (multiplicity 3)
    reference state: hartree-fock
    frozen core: orbitals [0, 1, 2, 3, 4]
    mapping: Jordan-Wigner
    Hamiltonian: 212 Pauli terms
    spatial orbitals: 5
    electrons (alpha, beta): (4, 2)
    qubits: 10

[OPTIMIZATION SETUP]
    classical_optimizer: SLSQP
    max_iterations: 12
    gradient_method: analytic
    gradient_formula: exact derivative, g = 2 Re<H psi|A psi>
    gradient_tol: 0.001
    gradient_units: Hartree
    pool: fermionic
    pool_class: FermionicPool
    pool_size: 37
    growth: single (largest gradient)
    pruning: off
    reoptimize_all_parameters: True
    state_vector_backend: sparse matrices, 2^10 amplitudes
    device: AER_simulator
    backend_provider: qiskit
    circuit_execution: False
    shots: 0 (exact expectation values)
    circuit_profiling: True
    energy_unit: eV
    reference_energy_eV: -3234.9050414316
    initial_ansatz: |HF> (0 parameters)

[ITERATIONS]
    iter        energy (eV)              type        |grad|   steps      1q    cnot   depth operator
    ------------------------------------------------------------------------------------------------
       1   -3242.6811065663  fermionic-double  7.959962e-01       5      42      76      93 D(2,6->4,8)
       2   -3242.9790459309  fermionic-double  1.781879e-01       6      77     208     241 D(0,5->4,9)
       3   -3243.8344590256  fermionic-double  1.647906e-01       9     114     256     304 D(3,6->4,7)
       4   -3246.7048200936  fermionic-double  3.240703e-01      11     149     360     423 D(1,6->4,9)
       5   -3246.9038374359  fermionic-single  9.079451e-02      10     156     364     430 S(6->7)
       6   -3247.5479431701  fermionic-double  8.862014e-02      22     191     452     533 D(2,6->4,9)
       7   -3248.3255467035  fermionic-single  1.497391e-01      14     198     456     538 S(3->4)
       8   -3250.0911191185  fermionic-double  8.122710e-02      18     233     548     644 D(1,6->4,8)
       9   -3250.1002945472  fermionic-double  1.676941e-02      16     267     680     792 D(0,5->4,9)
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: True
    optimal_energy_eV: -3250.1002945472
    reference_energy_eV: -3234.9050414316
    correlation_energy_eV: -15.1952531155
    num_operators: 9
    num_parameters: 9
    final_max_gradient: 1.062292e-04
    cost_evaluations: 825
    optimizer_steps: 111
    cnot_count: 680
    circuit_depth: 792
    one_qubit_gates: 267
    total_gates: 947
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0021
        parameter optimization                      0.0670
        circuit profiling                           0.2743
        integration: one-body integrals             0.0017
        integration: two-body integrals (fft)       0.1503
        --------------------------------------------------
        sum of timed stages                         0.4954
    untimed_s: 0.6524
    wall_time_s: 1.1478
    solver_wall_time_s: 1.1476
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 384.9
    resident_memory_MiB: n/a
========================================================================
