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Fix bugs in fermion module affecting open shell systems #74

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merged 2 commits into from
Oct 7, 2024
Merged

Fix bugs in fermion module affecting open shell systems #74

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2b55023
Fix bugs in fermion module causing open-shell systems to have their s…
caleb-johnson Oct 7, 2024
f18d5e9
Clean up comment
caleb-johnson Oct 7, 2024
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3 changes: 0 additions & 3 deletions qiskit_addon_sqd/fermion.py
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Original file line number Diff line number Diff line change
Expand Up @@ -96,7 +96,6 @@ def solve_fermion(
else:
# This will become the default code path after the deprecation period.
ci_strs = bitstring_matrix_to_ci_strs(bitstring_matrix, open_shell=open_shell)
ci_strs = ci_strs[::-1]
ci_strs = _check_ci_strs(ci_strs)

num_up = format(ci_strs[0][0], "b").count("1")
Expand Down Expand Up @@ -199,9 +198,7 @@ def optimize_orbitals(
)
ci_strs = bitstring_matrix
else:
# Flip the output so the alpha CI strs are on the left with [::-1]
ci_strs = bitstring_matrix_to_ci_strs(bitstring_matrix, open_shell=open_shell)
ci_strs = ci_strs[::-1]
ci_strs = _check_ci_strs(ci_strs)

num_up = format(ci_strs[0][0], "b").count("1")
Expand Down
3 changes: 3 additions & 0 deletions releasenotes/notes/fermion-bug-2b2ed34f979b1321.yaml
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@@ -0,0 +1,3 @@
fixes:
- |
Fixes a bug in :func:`qiskit_addon_sqd.fermion.solve_fermion` and :func:`qiskit_addon_sqd.fermion.optimize_orbitals` which causes the determinants for spin-up and spin-down to be incorrectly flipped before solving.