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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:          23874

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 (QubitPool, 4 qubits)
========================================================================

[SYSTEM]
    step: 1
    units: Angstrom
    n_atoms: 2
    geometry:
        H       6.0000000000     6.0000000000     5.6300000000
        H       6.0000000000     6.0000000000     6.3700000000
    cell_present: True
    cell_vectors:
        a1 = [ 12.0000000000   0.0000000000   0.0000000000]
        a2 = [  0.0000000000  12.0000000000   0.0000000000]
        a3 = [  0.0000000000   0.0000000000  12.0000000000]
    cell_lengths: a=12.0000000000 b=12.0000000000 c=12.0000000000
    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]

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

[ELECTRONS]
    grid spacing: 0.1 Angstrom (requested)
    grid points: 121 x 121 x 121 (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: 15 Pauli terms
    spatial orbitals: 2
    electrons (alpha, beta): (1, 1)
    qubits: 4

[OPTIMIZATION SETUP]
    classical_optimizer: SLSQP
    max_iterations: 15
    gradient_method: parameter_shift
    gradient_formula: parameter-shift rule, exact for the generator's frequency set
    gradient_tol: 0.0001
    gradient_units: Hartree
    pool: qubit
    pool_class: QubitPool
    pool_size: 12
    growth: single (largest gradient)
    pruning: off
    reoptimize_all_parameters: True
    state_vector_backend: dense matrices, 2^4 amplitudes
    device: AER_simulator
    backend_provider: qiskit
    circuit_execution: False
    shots: 0 (exact expectation values)
    circuit_profiling: True
    energy_unit: eV
    reference_energy_eV: -29.5361989680
    initial_ansatz: |HF> (0 parameters)

[ITERATIONS]
    iter        energy (eV)              type        |grad|   steps      1q    cnot   depth operator
    ------------------------------------------------------------------------------------------------
       1     -29.9604463332             pauli  2.795877e-01       4       9       6       9 iP[XXYX]
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: True
    optimal_energy_eV: -29.9604463332
    reference_energy_eV: -29.5361989680
    correlation_energy_eV: -0.4242473652
    num_operators: 1
    num_parameters: 1
    final_max_gradient: 3.092467e-08
    cost_evaluations: 9
    optimizer_steps: 4
    cnot_count: 6
    circuit_depth: 9
    one_qubit_gates: 9
    total_gates: 15
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0014
        parameter optimization                      0.0007
        circuit profiling                           0.2386
        integration: one-body integrals             0.0103
        integration: two-body integrals (fft)       0.5954
        --------------------------------------------------
        sum of timed stages                         0.8462
    untimed_s: 0.6728
    wall_time_s: 1.5190
    solver_wall_time_s: 1.5188
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 2019.8
    resident_memory_MiB: n/a
========================================================================
