LRE script fails on Hubbard Instances

[jp7745]

I just noticed that the hubbard instances were NOT in the latest set of LREs.

I tracked this down to a formatting issue in the overlaps.csv file where there was a , (comma + space) instead of just a comma. No big deal.

But now the LRE script fails when I try to run over the Hubbard instances.

See the end of the nohup log here: https://github.com/isi-usc-edu/qb-gsee-benchmark/blob/johnp/updated-results-FH-LREs/scripts/nohup.out.FHerror.txt.

[jtcantin]

@max-radin If there is something about the format of the Hubbard Hamiltonian FCIDUMPs that violate an expectation of pyLIQTR, perhaps we could use FCIDUMPs rotated to the Hartree-Fock orbitals (attached).

FCIDUMP_hubbard_hartree_fock_orbitals.zip

[jp7745]

The short answer is that it seems to work. Here are some results from a crude script. https://github.com/isi-usc-edu/qb-gsee-benchmark/blob/johnp/updated-results-FH-LREs/scripts/hubbard_testing/gimme_LREs.output.txt

The bigger question is then how to we work these rotations into the workflow. Presumably this is a "pre-processing" step after downloading the "official" Hamiltonian FCIDUMP file.

The script did hit an error eventually:

/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/pyLIQTR/utils/df_utils.py:154: UserWarning: one-body tensor isn't symmetric to spin-flips. This should not affect the DoubleFactorized resource estimates.
  obt = get_obt(h1b, spin_orb=spin_orb)
Traceback (most recent call last):
  File "/home/labuser/Projects/qb-gsee-benchmark/scripts/hubbard_testing/./gimme_LREs.py", line 112, in <module>
    ) = get_df_qpe_circuit(
  File "/home/labuser/Projects/qb-gsee-benchmark/src/qb_gsee_benchmark/qre.py", line 152, in get_df_qpe_circuit
    encoding = DoubleFactorized(
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/pyLIQTR/BlockEncodings/DoubleFactorized.py", line 58, in __init__
    one_body_array, two_body_array, self.Xi_l_data, self.givens_angle_tensor = self.PI.yield_DF_Info(df_error_threshold=df_error_threshold,sf_error_threshold=sf_error_threshold)
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/pyLIQTR/ProblemInstances/ChemicalHamiltonian.py", line 203, in yield_DF_Info
    DF_frags = self.DF_fragments(sf_error_threshold)
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/pyLIQTR/ProblemInstances/ChemicalHamiltonian.py", line 119, in DF_fragments
    return DF_decomposition(h0, one_body_tensor, two_body_tensor,tol=sf_error_threshold)
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/pyLIQTR/utils/df_utils.py", line 205, in DF_decomposition
    tbt_full = np.reshape(tbt, (N,N))
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/numpy/core/fromnumeric.py", line 285, in reshape
    return _wrapfunc(a, 'reshape', newshape, order=order)
  File "/home/labuser/Projects/qb-gsee-benchmark/.venv/lib/python3.10/site-packages/numpy/core/fromnumeric.py", line 59, in _wrapfunc
    return bound(*args, **kwds)