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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:          19963

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, 12 qubits)
========================================================================

[SYSTEM]
    step: 1
    units: Angstrom
    n_atoms: 3
    geometry:
        O       5.0000000000     5.0000000000     5.0000000000
        H       5.0000000000     5.7574806116     5.5865041543
        H       5.0000000000     4.2425193884     5.5865041543
    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: 0.2835 Bohr
    basis_functions: 7
    frozen_orbitals: 1 [0]
    functions:
        symbol  atoms  functions_per_atom
        ---------------------------------
        O       1      5
        H       2      1

[ELECTRONS]
    grid spacing: 0.3 Angstrom (requested)
    grid points: 34 x 34 x 34 (spacing 0.3000 x 0.3000 x 0.3000 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: 551 Pauli terms
    spatial orbitals: 6
    electrons (alpha, beta): (4, 4)
    qubits: 12

[OPTIMIZATION SETUP]
    classical_optimizer: SLSQP
    max_iterations: 20
    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: 92
    growth: single (largest gradient)
    pruning: off
    reoptimize_all_parameters: True
    state_vector_backend: sparse matrices, 2^12 amplitudes
    device: AER_simulator
    backend_provider: qiskit
    circuit_execution: False
    shots: 0 (exact expectation values)
    circuit_profiling: True
    energy_unit: eV
    reference_energy_eV: -1323.3908771501
    initial_ansatz: |HF> (0 parameters)

[ITERATIONS]
    iter        energy (eV)              type        |grad|   steps      1q    cnot   depth operator
    ------------------------------------------------------------------------------------------------
       1   -1323.6018627682  fermionic-double  2.744560e-01       4      44      76      93 D(2,8->4,10)
       2   -1323.6189699659  fermionic-double  1.392186e-01       4      80     208     241 D(1,7->5,11)
       3   -1323.6493167289  fermionic-double  1.338523e-01       6     116     312     361 D(1,7->4,10)
       4   -1323.6642606872  fermionic-double  1.306366e-01       9     150     472     537 D(0,6->5,11)
       5   -1323.6890661078  fermionic-double  1.216210e-01       7     186     604     685 D(0,6->4,10)
       6   -1323.7010996423  fermionic-double  8.556728e-02       6     222     692     789 D(2,8->4,11)
       7   -1323.7126871395  fermionic-double  8.395149e-02       9     257     784     897 D(2,8->5,10)
       8   -1323.7152640620  fermionic-double  4.947699e-02      14     291     888    1017 D(2,8->5,11)
       9   -1323.7227529425  fermionic-double  4.664728e-02       8     329     936    1081 D(3,9->4,10)
      10   -1323.7249265499  fermionic-double  4.207980e-02       9     365    1052    1213 D(1,7->4,11)
      11   -1323.7270412840  fermionic-double  4.150211e-02      10     400    1172    1349 D(1,7->5,10)
      12   -1323.7286137410  fermionic-double  3.595576e-02      11     434    1320    1513 D(0,6->5,10)
      13   -1323.7301440572  fermionic-double  3.546750e-02      11     469    1464    1673 D(0,6->4,11)
      14   -1323.7354038998  fermionic-single  2.767940e-02      10     477    1472    1685 S(8->10)
      15   -1323.7366021203  fermionic-double  2.541022e-02       8     513    1536    1765 D(3,9->5,10)
      16   -1323.7376979858  fermionic-double  2.433600e-02       7     548    1596    1841 D(3,9->4,11)
      17   -1323.7390976468  fermionic-double  2.267240e-02      10     583    1692    1953 D(0,9->4,10)
      18   -1323.7404236657  fermionic-double  2.206676e-02      10     618    1776    2053 D(3,6->4,10)
      19   -1323.7437797980  fermionic-single  2.159249e-02      12     625    1784    2061 S(2->4)
      20   -1323.7442307700  fermionic-double  2.054341e-02      11     660    1896    2183 D(3,6->5,11)
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: False
    optimal_energy_eV: -1323.7442307700
    reference_energy_eV: -1323.3908771501
    correlation_energy_eV: -0.3533536199
    num_operators: 20
    num_parameters: 20
    final_max_gradient: 2.043503e-02
    cost_evaluations: 2383
    optimizer_steps: 176
    cnot_count: 1896
    circuit_depth: 2183
    one_qubit_gates: 660
    total_gates: 2556
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0271
        parameter optimization                      1.3756
        circuit profiling                           0.4184
        integration: one-body integrals             0.0014
        integration: two-body integrals (fft)       0.0980
        --------------------------------------------------
        sum of timed stages                         1.9206
    untimed_s: 1.8378
    wall_time_s: 3.7584
    solver_wall_time_s: 3.7581
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 350.0
    resident_memory_MiB: n/a
========================================================================
