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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:          77920

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

[BASIS]
    name: FAO
    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: COBYLA
    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: 8
    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|      1q    cnot   depth operator
    ----------------------------------------------------------------------------------------
       1    -384.4389144887               ceo  1.453864e-01      40      48      65 CEO[q0,q2,q3,q5]{D(0,3->2,5)}
       2    -384.4612389839               ceo  7.497554e-02      74      96     129 CEO[q1,q2,q4,q5]{D(1,4->2,5)}
       3    -384.4623829351               ceo  1.161331e-02      80     100     136 CEO[q0,q2]{S(0->2)}
       4    -384.4632146924               ceo  9.788392e-03      85     104     137 CEO[q3,q5]{S(3->5)}
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: True
    optimal_energy_eV: -384.4632146924
    reference_energy_eV: -384.3573093979
    correlation_energy_eV: -0.1059052945
    num_operators: 4
    num_parameters: 4
    final_max_gradient: 1.419008e-04
    cost_evaluations: 148
    cnot_count: 104
    circuit_depth: 137
    one_qubit_gates: 85
    total_gates: 189
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0003
        parameter optimization                      0.0475
        circuit profiling                           0.2598
        integration: one-body integrals             0.0161
        integration: two-body integrals (fft)       1.2295
        --------------------------------------------------
        sum of timed stages                         1.5533
    untimed_s: 0.8001
    wall_time_s: 2.3534
    solver_wall_time_s: 2.3533
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 1632.3
    resident_memory_MiB: n/a
========================================================================
