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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:          23884

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: 3
    geometry:
        Be      5.0000000000     5.0000000000     5.0000000000
        H       5.0000000000     5.0000000000     3.6660000000
        H       5.0000000000     5.0000000000     6.3340000000
    cell_present: True
    cell_vectors:
        a1 = [ 10.0000000000   0.0000000000   0.0000000000]
        a2 = [  0.0000000000  10.0000000000   0.0000000000]
        a3 = [  0.0000000000   0.0000000000  10.0000000000]
    cell_lengths: a=10.0000000000 b=10.0000000000 c=10.0000000000
    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: [0.0, 0.0, 0.0]

[BASIS]
    name: HAO
    family: all-electron
    nuclear_cusp_softening: 0.0945 Bohr
    basis_functions: 4
    frozen_orbitals: 1 [0]
    functions:
        symbol  atoms  functions_per_atom
        ---------------------------------
        Be      1      2
        H       2      1

[ELECTRONS]
    grid spacing: 0.1 Angstrom (requested)
    grid points: 101 x 101 x 101 (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: True
    mapping: Jordan-Wigner
    Hamiltonian: 62 Pauli terms
    spatial orbitals: 3
    electrons (alpha, beta): (2, 2)
    qubits: 6

[OPTIMIZATION SETUP]
    classical_optimizer: SLSQP
    max_iterations: 25
    gradient_method: analytic
    gradient_formula: exact derivative, g = 2 Re<H psi|A psi> (overrides parameter_shift: sparse pool)
    gradient_tol: 0.001
    gradient_units: Hartree
    pool: ceo
    pool_class: CEOPool
    pool_size: 24
    growth: single (largest gradient)
    pruning: off
    reoptimize_all_parameters: True
    state_vector_backend: sparse 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: -384.3573093979
    initial_ansatz: |HF> (0 parameters)

[ITERATIONS]
    iter        energy (eV)              type        |grad|   steps      1q    cnot   depth operator
    ------------------------------------------------------------------------------------------------
       1    -384.4389145056               ceo  1.453864e-01       3      24      24      33 CEO[o0,o2,o3,o5]{D(0,3->2,5)+D(0,5->2,3)}
       2    -384.4612390263               ceo  7.498310e-02       4      42      48      65 CEO[o1,o2,o4,o5]{D(1,4->2,5)+D(1,5->2,4)}
       3    -384.4623830622               ceo  1.160794e-02       8      48      52      72 CEO[o0,o2]{S(0->2)}
       4    -384.4632149460               ceo  9.781166e-03       9      53      56      73 CEO[o3,o5]{S(3->5)}
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: True
    optimal_energy_eV: -384.4632149460
    reference_energy_eV: -384.3573093979
    correlation_energy_eV: -0.1059055480
    num_operators: 4
    num_parameters: 4
    final_max_gradient: 2.408601e-07
    cost_evaluations: 103
    optimizer_steps: 24
    cnot_count: 56
    circuit_depth: 73
    one_qubit_gates: 53
    total_gates: 109
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0005
        parameter optimization                      0.0042
        circuit profiling                           0.2522
        integration: one-body integrals             0.0152
        integration: two-body integrals (fft)       1.2389
        --------------------------------------------------
        sum of timed stages                         1.5109
    untimed_s: 0.8190
    wall_time_s: 2.3299
    solver_wall_time_s: 2.3298
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 1632.9
    resident_memory_MiB: n/a
========================================================================
