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possible bug in returning wavefunction amplitudes #19
_solve_sci_core reshapes the dumped wavefunction against the carryover determinant counts, but SaveMatrixFormWF writes it over the full input subspace. The sizes disagree here, so the code silently substitutes a uniform amplitude array. as a result, any downstream property computed from the amplitudes becomes wrong.
include/sbd/chemistry/tpb/sbdiag.h:753 dumps over adet/bdet, not co_adet/co_bdet:
with the default (carryover_type=1, ratio=0.1) the carryover keeps ~10% per spin, so there's a mismatch.
I think the fix should be to reshape against the full subspace regardless of the carryover_type, which to my understanding is relevant for the next SQD iteration.
If you agree, I'm happy to open a PR for it.
Activity
Fix wavefunction amplitudes: reshape over the full subspace, never fa…
hfwen0502 commentedon Sep 14, 2026
Alex Golts (@alex-golts) Thanks for reporting this bug and this PR has been merged to main.
#26
Please let us know if there are more issues regarding this.
Drop SBD's carryover from the SQD path, and document how the subspace…
alex-golts commentedon Sep 14, 2026
Sophia Wen (@hfwen0502) thanks a lot!
I did leave a comment in the PR about another possible issue, let me know if it makes sense.
examples: bring the notebook in line with the fixed behaviour and new…
Label amplitudes with the subspace that was diagonalized, not the inp…
Drop SBD's carryover from the SQD path, and document how the subspace…
examples: bring the notebook in line with the fixed behaviour and new…
Separate SQD parameters from SBD parameters, and expose the ones that…
Test which output solve_sci returns, and what each contains