Add single-layer UCJ energy - #684

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hkbelagali wants to merge 52 commits into

qiskit-community:mainfrom

hkbelagali:main

Commits on Sep 12, 2026

Initial skeleton of the code, not sure if I can combine the implementations yet
hkbelagali
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3dd8c51
Typing mistake in interaction_pairs
hkbelagali
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d7341b5
Port fermionic backpropagation code
hkbelagali
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d58fec5
Rewrite a docstring
hkbelagali
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3d325c8
Add the functions here
hkbelagali
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8c1e8e1
Add statevector test case
hkbelagali
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5f03a1a
Add an initial guide here
hkbelagali
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a60bbce
Add fermionic backprop support for spinless and spin unbalanced UCJ ansatze
hkbelagali
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951807a
Inline some helpers to condense the file
hkbelagali
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2e8dc4e
Compress helper methods
hkbelagali
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af067fa
Add spin-unbalanced example to the guide
hkbelagali
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7c19b0e
Add term canonicalization, and remove restriction on chunk size dividing norb**4
hkbelagali
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e270087
Expose gradient helpers to be public
hkbelagali
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9b58b8c
Add random operator test cases for gradient helpers
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09e5550
Change some stuff to pass mypy and ruff
hkbelagali
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5f3f1f6
Add the notebook here
hkbelagali
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9ade507
Fix ruff in the notebook
hkbelagali
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d9adef1
Change the header size in the notebook
hkbelagali
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ad5dede
Add chunking to optimization loops and reduce maxiter to prevent timeout in CI
hkbelagali
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83ee620
Forgot a comma to pass ruff
hkbelagali
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fdcd1d7
Temporarily pin jax<0.10 to avoid parallelized LAPACK deadlocks
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51bb2df
Remove dispatcher functions
hkbelagali
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30223a5
Remove references to dispatcher functions
hkbelagali
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53ddde9
Remove interaction_pairs parameter from here
hkbelagali
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8d74cca
Switch to ffsim linalg helpers for orbital rotations, and remove interaction_pairs arg for energy calculation
hkbelagali
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b73ecb7
Test that interaction_pairs are handled properly
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4531bc3
Fix linting issues
hkbelagali
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e0d6b52
Undo jax version pinning after 0.11 release
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d7d93b1
initial rewrite of spin balanced test case
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3e59b97
same thing for unbalanced
hkbelagali
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4e738c9
same thing for spinless
hkbelagali
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41f16dd
remove optimize_ methods
hkbelagali
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268b3af
Fix CI and update references to the ucj energy functions
hkbelagali
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f97cb87
Split chunk size tests into three cases for each system type
hkbelagali
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4b8f137
Split finite diff gradient calculation test cases into three
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992f062
CI changes and RNG for finite grad indices
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758b079
Add type annotations to helper methods
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24b57f2
Add copyright headers and make variable names more descriptive
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f42998a
Add empty list to test cases
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3704b80
Update notebook
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4f8952d
Reorder docstrings to match signature argument order
hkbelagali
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fe164b3
Add jit decorators to inner energy computation functions
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e09d7c5
Fix empty list tests
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85e3892
Add guards for empty lists
hkbelagali
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353cfe2
raise ValueError if there are duplicates in occupied orbitals
hkbelagali
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a8e1a3e
Merge remote-tracking branch 'upstream/main'
hkbelagali
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90d50f3
Remove guards for empty lists
hkbelagali
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3cbd88b

Commits on Sep 22, 2026

Merge remote-tracking branch 'upstream/main'
hkbelagali
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4fb8488
rewrite to avoid materializing full table for indices
hkbelagali
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1c8a4ae
update notebook with new source
hkbelagali
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4f9f1ce

Commits on Sep 26, 2026