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Cleaning up and testing the new "full analysis" example file #63

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ad96f03
Trying to clean up and fix config_full_analysis.py.
bkkrueger Jul 7, 2026
af05ad4
More work.
bkkrueger Jul 7, 2026
beffff4
The comparisons between exact and approximate need to account for the…
bkkrueger Jul 7, 2026
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6 changes: 6 additions & 0 deletions .github/workflows/python-app.yml
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Expand Up @@ -83,6 +83,12 @@ jobs:
config_file: config-df.py
config_setup: 'sed -e ''s/^my_method = "Trotter"/my_method = "double-factorization"/'' config.py > config-df.py'

- name: analysis-full-config
directory: .
script: python -m qhat.analysis.driver
config_file: analysis/examples/config_full_analysis.py
config_setup: ''

- name: common-unit-tests
directory: common
script: pytest
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3 changes: 1 addition & 2 deletions .gitignore
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Expand Up @@ -2,7 +2,6 @@
__pycache__
.ipynb_checkpoints
qhat.egg-info
.toml
*.log
*.toml
*~
.*.sw?
123 changes: 123 additions & 0 deletions Be-H_full_analysis.log
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@@ -0,0 +1,123 @@
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.hamiltonian | -- number of Pauli strings = 62
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.hamiltonian | -- energy shift = -1.629465433169982
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.hamiltonian | -- computed bounds = [-3.8456172882071558, 0.5866864218671914)
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.hamiltonian | -- limited bounds = [-3.8456172882071558, 0.5866864218671914)
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.hamiltonian | -- initial bounds = [-3.8456172882071558, 0.5866864218671914)
2026-07-07 16:52:53,402 VERBOSE | qhat.analysis.unitary | Encoding with ramped-trotterization method from `common` (flattened QHAT).
2026-07-07 16:52:53,524 VERBOSE | qhat.analysis.trotter_coefficients_fast | Preprocessing 62 Pauli terms...
2026-07-07 16:52:53,524 VERBOSE | qhat.analysis.trotter_coefficients_fast | Preprocessing done in 0.000s (6 qubits)
2026-07-07 16:52:53,524 VERBOSE | qhat.analysis.trotter_coefficients_fast | Using MONTE CARLO with tracking (N=62)
2026-07-07 16:52:53,524 VERBOSE | qhat.analysis.trotter_coefficients_fast | Exact computation is feasible for N=62 - enabling tracking
2026-07-07 16:52:53,524 VERBOSE | qhat.analysis.trotter_coefficients_fast | Warming up Numba JIT compilation...
2026-07-07 16:52:54,272 VERBOSE | qhat.analysis.trotter_coefficients_fast | Warmup complete
2026-07-07 16:52:54,273 VERBOSE | qhat.analysis.trotter_coefficients_fast | Estimating C1 with batch_size=10000...
2026-07-07 16:52:54,279 VERBOSE | qhat.analysis.trotter_coefficients_fast | C1 EXACT: All 1891 pairs sampled in 0.006s
2026-07-07 16:52:54,279 VERBOSE | qhat.analysis.trotter_coefficients_fast | C1 exact value: 0.643335
2026-07-07 16:52:54,279 VERBOSE | qhat.analysis.trotter_coefficients_fast | Estimating C21 with batch_size=10000...
2026-07-07 16:52:54,926 VERBOSE | qhat.analysis.trotter_coefficients_fast | C21 EXACT: All 37820 triples sampled in 0.647s
2026-07-07 16:52:54,926 VERBOSE | qhat.analysis.trotter_coefficients_fast | C21 exact value: 0.391713
2026-07-07 16:52:54,926 VERBOSE | qhat.analysis.trotter_coefficients_fast | Estimating C22 with batch_size=10000...
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | C22 EXACT: All 1891 pairs sampled in 0.008s
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | C22 exact value: 0.126194
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast |
======================================================================
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | ✅ EXACT COMPUTATION ACHIEVED
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | All 1891 C1 pairs sampled
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | All 37820 C21 triples sampled
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | All 1891 C22 pairs sampled
2026-07-07 16:52:54,935 VERBOSE | qhat.analysis.trotter_coefficients_fast | ======================================================================
2026-07-07 16:52:54,940 VERBOSE | qhat.analysis.algorithm | Build a time evolution algorithm.
2026-07-07 16:52:54,941 VERBOSE | qhat.analysis.analysis | Computing unitary matrix via tensor contraction...
2026-07-07 16:52:55,235 VERBOSE | qhat.analysis.analysis | Computing exact Hamiltonian matrix...
2026-07-07 16:52:55,243 VERBOSE | qhat.analysis.hamiltonian | Converting Hamiltonian to matrix for 6 qubits
2026-07-07 16:52:55,243 VERBOSE | qhat.analysis.hamiltonian | Hamiltonian has 62 Pauli terms
2026-07-07 16:52:55,243 VERBOSE | qhat.analysis.matrix_operations | Using dense matrix representation for 6 qubits (dim=64, memory=0.000 GB)
2026-07-07 16:52:55,247 VERBOSE | qhat.analysis.analysis | Estimating resources with pyLIQTR.
2026-07-07 16:52:55,662 VERBOSE | qhat.analysis.analysis | Matrix shape: (64, 64)
2026-07-07 16:52:55,662 VERBOSE | qhat.analysis.analysis | Matrix dtype: complex128
2026-07-07 16:52:55,662 VERBOSE | qhat.analysis.analysis | Matrix Frobenius norm: 8.000000e+00
2026-07-07 16:52:55,663 VERBOSE | qhat.analysis.analysis | Unitarity error ||U†U - I||_F: 8.209348e-15
2026-07-07 16:52:55,664 VERBOSE | qhat.analysis.analysis | Matrix shape: (64, 64)
2026-07-07 16:52:55,664 VERBOSE | qhat.analysis.analysis | Matrix dtype: complex128
2026-07-07 16:52:55,664 VERBOSE | qhat.analysis.analysis | Matrix Frobenius norm: 1.811225e+01
2026-07-07 16:52:55,664 VERBOSE | qhat.analysis.analysis | Hermiticity error ||H - H†||_F: 0.000000e+00
2026-07-07 16:52:55,665 VERBOSE | qhat.analysis.analysis | Matrix shape: (64, 64)
2026-07-07 16:52:55,665 VERBOSE | qhat.analysis.analysis | Processing analysis/examples/initial_state.npy
2026-07-07 16:52:55,665 VERBOSE | qhat.analysis.file_io | Loading state vector from analysis/examples/initial_state.npy
2026-07-07 16:52:55,666 VERBOSE | qhat.analysis.file_io | Loaded state vector with dimension 64 (n_qubits=6)
2026-07-07 16:52:55,666 VERBOSE | qhat.analysis.analysis | Performing matrix-vector multiplication
2026-07-07 16:52:55,666 VERBOSE | qhat.analysis.analysis | Final state norm: 1.000000e+00
2026-07-07 16:52:55,666 VERBOSE | qhat.analysis.file_io | Saving state vector to analysis/examples/initial_state_final.npy
2026-07-07 16:52:55,666 VERBOSE | qhat.analysis.file_io | State vector saved successfully
2026-07-07 16:52:55,667 VERBOSE | qhat.analysis.analysis | num_eigenvalues: 5
2026-07-07 16:52:55,667 VERBOSE | qhat.analysis.analysis | eigendecomposition_matrices: both
2026-07-07 16:52:55,667 VERBOSE | qhat.analysis.analysis | which_eigenvalues: smallest
2026-07-07 16:52:55,667 VERBOSE | qhat.analysis.analysis | Computing 5 smallest eigenvalues for exact matrix
2026-07-07 16:52:55,683 VERBOSE | qhat.analysis.analysis | Eigenvalue range: [1.527082e+00, 1.718091e+00]
2026-07-07 16:52:55,683 VERBOSE | qhat.analysis.analysis | Correcting 5 exact Hamiltonian eigenvalues: adding shift 3.8456172882071558
2026-07-07 16:52:55,684 VERBOSE | qhat.analysis.analysis | Computing 5 smallest eigenvalues for approximate matrix
2026-07-07 16:52:56,124 VERBOSE | qhat.analysis.analysis | Eigenvalue range: [-9.992840e-01, -9.958141e-01]
2026-07-07 16:52:56,124 VERBOSE | qhat.analysis.analysis | Correcting 5 time evolution eigenvalues: phases -> energies + shift
2026-07-07 16:52:56,125 VERBOSE | qhat.analysis.analysis | Using dense matrices for norm computation (dimension=64)
2026-07-07 16:52:56,125 VERBOSE | qhat.analysis.analysis | Processing analysis/examples/initial_state.npy
2026-07-07 16:52:56,126 VERBOSE | qhat.analysis.file_io | Loading state vector from analysis/examples/initial_state.npy
2026-07-07 16:52:56,128 VERBOSE | qhat.analysis.file_io | Loaded state vector with dimension 64 (n_qubits=6)
2026-07-07 16:52:56,129 VERBOSE | qhat.analysis.analysis | Exact matrix shape: (64, 64)
2026-07-07 16:52:56,129 VERBOSE | qhat.analysis.analysis | Processing analysis/examples/initial_state.npy
2026-07-07 16:52:56,129 VERBOSE | qhat.analysis.file_io | Loading state vector from analysis/examples/initial_state.npy
2026-07-07 16:52:56,129 VERBOSE | qhat.analysis.file_io | Loaded state vector with dimension 64 (n_qubits=6)
2026-07-07 16:52:56,129 VERBOSE | qhat.analysis.analysis | Performing exact matrix-vector multiplication
2026-07-07 16:52:56,130 VERBOSE | qhat.analysis.analysis | Final state norm: 3.845617e+00
2026-07-07 16:52:56,130 VERBOSE | qhat.analysis.file_io | Saving state vector to analysis/examples/initial_state_exact_final.npy
2026-07-07 16:52:56,130 VERBOSE | qhat.analysis.file_io | State vector saved successfully
2026-07-07 16:52:56,131 WARNING | qhat.analysis.config_types | results:
{'eigendecomposition': {'approximate_eigendecomposition': {'eigenvalue_range': [-0.9992839624759029,
-0.995814066112966],
'eigenvalue_range_corrected': [6.061769143244329,
6.061769143244329],
'file': 'approximate_eigendecomposition.npz',
'num_eigenvalues': 5,
'which': 'smallest'},
'exact_eigendecomposition': {'eigenvalue_range': [1.5270817597550719,
1.7180906820006487],
'eigenvalue_range_corrected': [5.372699047962228,
5.563707970207805],
'file': 'exact_eigendecomposition.npz',
'num_eigenvalues': 5,
'which': 'smallest'}},
'error_analysis': {'eigenvalue_errors': {'absolute_errors': [-0.6890700952820996,
-0.6890700952821014,
-0.49806117303652453,
-0.5718571571919773,
-0.5718571571919959],
'max_absolute_error': 0.6890700952821014,
'max_relative_error': 0.12825399098865473,
'num_eigenvalues': 5,
'relative_errors': [-0.12825399098865436,
-0.12825399098865473,
-0.08951964691596168,
-0.10416508655235918,
-0.10416508655236292]},
'matrix_frobenius_error': 24.771719668577862,
'output_file': 'error_analysis.npz',
'state_errors': [{'absolute_error': 3.256944636242268,
'input_file': 'analysis/examples/initial_state.npy',
'relative_error': 0.8469237555775269}]},
'exact_matrix_output': {'hermiticity_error': 0.0,
'matrix_file': 'Be-H_exact_hamiltonian.npz',
'matrix_format': '.npz',
'matrix_free': False,
'matrix_norm': 18.112249349455944,
'matrix_shape': (64, 64)},
'exact_simulation': {'exact_simulations': [{'input_file': 'analysis/examples/initial_state.npy',
'output_file': 'analysis/examples/initial_state_exact_final.npy',
'output_norm': 3.845617288207155}]},
'matrix_output': {'matrix_file': 'Be-H_unitary_matrix.npz',
'matrix_format': '.npz',
'matrix_norm': 7.999999999999998,
'matrix_shape': (64, 64),
'unitarity_error': 8.20934847664473e-15},
'numerical_simulation': {'simulations': [{'input_file': 'analysis/examples/initial_state.npy',
'output_file': 'analysis/examples/initial_state_final.npy',
'output_norm': 0.9999999999999994}]},
'resource_estimates': {'Clifford_count': 27333, 'T_count': 12669}}
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