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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:          77932

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: COBYLA
    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
    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|      1q    cnot   depth operator
    ----------------------------------------------------------------------------------------
       1   -1323.6018626545  fermionic-double  2.744560e-01      44      76      93 D(2,8->4,10)
       2   -1323.6189698194  fermionic-double  1.392186e-01      80     208     241 D(1,7->5,11)
       3   -1323.6493158157  fermionic-double  1.338573e-01     116     312     361 D(1,7->4,10)
       4   -1323.6642590519  fermionic-double  1.306260e-01     150     472     537 D(0,6->5,11)
       5   -1323.6890632999  fermionic-double  1.216128e-01     186     604     685 D(0,6->4,10)
       6   -1323.7010993655  fermionic-double  8.556869e-02     222     692     789 D(2,8->4,11)
       7   -1323.7126858440  fermionic-double  8.394928e-02     257     784     897 D(2,8->5,10)
       8   -1323.7152630802  fermionic-double  4.946320e-02     291     888    1017 D(2,8->5,11)
       9   -1323.7227523151  fermionic-double  4.666540e-02     329     936    1081 D(3,9->4,10)
      10   -1323.7249254097  fermionic-double  4.208552e-02     365    1052    1213 D(1,7->4,11)
      11   -1323.7270392437  fermionic-double  4.151056e-02     400    1172    1349 D(1,7->5,10)
      12   -1323.7286117614  fermionic-double  3.597009e-02     435    1316    1509 D(0,6->4,11)
      13   -1323.7301425112  fermionic-double  3.545101e-02     470    1464    1673 D(0,6->5,10)
      14   -1323.7354013041  fermionic-single  2.768769e-02     478    1472    1680 S(2->4)
      15   -1323.7365977404  fermionic-double  2.539488e-02     514    1532    1754 D(3,9->4,11)
      16   -1323.7376960676  fermionic-double  2.434745e-02     549    1596    1834 D(3,9->5,10)
      17   -1323.7390953385  fermionic-double  2.267218e-02     584    1680    1934 D(3,6->4,10)
      18   -1323.7404211977  fermionic-double  2.207446e-02     619    1776    2046 D(0,9->4,10)
      19   -1323.7437750875  fermionic-single  2.155654e-02     626    1784    2058 S(8->10)
      20   -1323.7442255277  fermionic-double  2.054380e-02     661    1908    2198 D(0,9->5,11)
========================================================================
[VARIATIONAL QUANTUM SUMMARY]
    converged: False
    optimal_energy_eV: -1323.7442255277
    reference_energy_eV: -1323.3908771501
    correlation_energy_eV: -0.3533483776
    num_operators: 20
    num_parameters: 20
    final_max_gradient: 2.045424e-02
    cost_evaluations: 2628
    cnot_count: 1908
    circuit_depth: 2198
    one_qubit_gates: 661
    total_gates: 2569
========================================================================

[PERFORMANCE]
    step: 1
    stages (wall-clock seconds):
        gradient screening                          0.0227
        parameter optimization                      1.9593
        circuit profiling                           0.3703
        integration: one-body integrals             0.0014
        integration: two-body integrals (fft)       0.0794
        --------------------------------------------------
        sum of timed stages                         2.4332
    untimed_s: 1.6556
    wall_time_s: 4.0888
    solver_wall_time_s: 4.0885
    integration_backend: C (OpenMP)
    openmp_threads: 8
    cpu_count: 8
    mpi: not used (single process, shared-memory OpenMP)
    peak_memory_MiB: 351.2
    resident_memory_MiB: n/a
========================================================================
