Add single-layer UCJ energy - #684

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hkbelagali wants to merge 39 commits into

qiskit-community:mainfrom

hkbelagali:main

Commits on Aug 27, 2026

Initial skeleton of the code, not sure if I can combine the implementations yet
hkbelagali
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9a97763
Typing mistake in interaction_pairs
hkbelagali
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1b1e89f
Port fermionic backpropagation code
hkbelagali
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cb035dc
Rewrite a docstring
hkbelagali
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87ebc6e
Add the functions here
hkbelagali
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769eb41
Add statevector test case
hkbelagali
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2f8b0fe
Add an initial guide here
hkbelagali
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da53c9b
Add fermionic backprop support for spinless and spin unbalanced UCJ ansatze
hkbelagali
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3fd2a78
Inline some helpers to condense the file
hkbelagali
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02eb99b
Compress helper methods
hkbelagali
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a806779
Add spin-unbalanced example to the guide
hkbelagali
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ce8ec70
Add term canonicalization, and remove restriction on chunk size dividing norb**4
hkbelagali
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64827cd
Expose gradient helpers to be public
hkbelagali
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ab19c2e
Add random operator test cases for gradient helpers
hkbelagali
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99f0ac8
Change some stuff to pass mypy and ruff
hkbelagali
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b3e65e8
Add the notebook here
hkbelagali
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b744664
Fix ruff in the notebook
hkbelagali
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dfbb582
Change the header size in the notebook
hkbelagali
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d66e3c6
Add chunking to optimization loops and reduce maxiter to prevent timeout in CI
hkbelagali
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096a456
Forgot a comma to pass ruff
hkbelagali
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e033eb3
Temporarily pin jax<0.10 to avoid parallelized LAPACK deadlocks
hkbelagali
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c68c3b9
Remove dispatcher functions
hkbelagali
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dc059ba
Remove references to dispatcher functions
hkbelagali
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9c9f622
Remove interaction_pairs parameter from here
hkbelagali
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928bedd
Switch to ffsim linalg helpers for orbital rotations, and remove interaction_pairs arg for energy calculation
hkbelagali
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e9e1231
Test that interaction_pairs are handled properly
hkbelagali
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7ab71a0
Fix linting issues
hkbelagali
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67e81da
Undo jax version pinning after 0.11 release
hkbelagali
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6dbc000
initial rewrite of spin balanced test case
hkbelagali
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f3aa285
same thing for unbalanced
hkbelagali
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6fb9a15
same thing for spinless
hkbelagali
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2ba8601
remove optimize_ methods
hkbelagali
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5923647
Fix CI and update references to the ucj energy functions
hkbelagali
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c54862b
Split chunk size tests into three cases for each system type
hkbelagali
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90dc951
Split finite diff gradient calculation test cases into three
hkbelagali
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76140cb
CI changes and RNG for finite grad indices
hkbelagali
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cffa724
Add type annotations to helper methods
hkbelagali
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8fa810c

Commits on Aug 28, 2026

Merge branch 'main' into main
kevinsung
authored
6602126
Add copyright headers and make variable names more descriptive
hkbelagali
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9e029ec