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Fix 8084: DFT+U refactor step 12 - #8077

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mohanchen wants to merge 31 commits into

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mohanchen:2026-10-05-line1

Commits on Oct 5, 2026
- Output DFT+U occupation matrices per ionic/electronic step; fix SOC output
  abacus_fixer
  committed
  eb66a09
- Fix: qualify OccmatSocLayout with DFTU_BASE namespace in dftu_base_io.cpp
  abacus_fixer
  committed
  71ea5fe
- Add element label and position to DFT+U occupation-matrix headers
  abacus_fixer
  committed
  0c3c054
Commits on Oct 6, 2026
- Record scf_thr/drho in DFT+U occupation-matrix snapshots; unify dm_onsite.txt with g files
  abacus_fixer
  committed
  07bc56a
- Add out_occ_mat INPUT parameter as master switch of DFT+U occupation-matrix output
  abacus_fixer
  committed
  badab15
- Rename DFT+U occupation-matrix output files to occ_mat.txt / occ_matg{#}.txt
  abacus_fixer
  committed
  2a6ebe9
- Update docs and DS_DFTU test script for occ_mat.txt rename
  abacus_fixer
  committed
  0902d00
- Rename omc to init_occ_mat with legacy alias
  abacus_fixer
  committed
  98dda66
- Add occupation-matrix file fallback chain for init_occ_mat
  abacus_fixer
  committed
  4020a4d
Commits on Oct 7, 2026
- Fix zero E_plusU for init_occ_mat=2 and trim DFT+U log output
  abacus_fixer
  committed
  76eaf45
- Add file IO announcement rule to AGENTS.md
  abacus_fixer
  committed
  9fc1bd3
Commits on Oct 8, 2026
- Forbid file/dir IO in unit tests (rule 17) and fix dftu_base_test
  abacus_fixer
  committed
  325aaf2
- Allow std::remove in unit tests; relax rule 17 wording
  abacus_fixer
  committed
  1f5cf2d
- DFT+U: fix nspin=4 PW occ_mat restart, read file once per run, unify density-deviation log
  abacus_fixer
  committed
  1787365
- Add nspin=4 SOC Pauli block roundtrip unit test for occ_mat read
  abacus_fixer
  committed
  bc9905e
- Merge branch 'develop' into 2026-10-05-line1
  mohanchen
  authored
  0397787
- Merge remote-tracking branch 'upstream/develop' into 2026-10-05-line1
  abacus_fixer
  committed
  0c44e00
- Reduce global dependency budget: pass nspin explicitly, cache globalv in locals
  abacus_fixer
  committed
  373b65a
- DFT+U: gate occ_mat IO on dft_plus_u to fix abacuslite segfault
  abacus_fixer
  committed
  a3fa716
- Merge remote-tracking branch 'origin/2026-10-05-line1' into 2026-10-05-line1
  abacus_fixer
  committed
  be26745
Commits on Oct 9, 2026
- EXX restart: add scf_rerun_ flag and convert SCF loop to while (step 1/3)
  abacus_fixer
  committed
  e10977a
- EXX restart: remove iter=0 trick, signal rerun via scf_rerun_ (step 2/3)
  abacus_fixer
  committed
  6eb3035
- DFT+U IO: guard append_ion_step_snapshot before iter validation (step 3/3)
  abacus_fixer
  committed
  2b09767
- Merge branch 'develop' into 2026-10-05-line1
  mohanchen
  authored
  ca8ef09
- Merge remote-tracking branch 'upstream/develop' into 2026-10-05-line1
  abacus_fixer
  committed
  9722269
- update CASES
  abacus_fixer
  committed
  826b38e
- Merge remote-tracking branch 'origin/2026-10-05-line1' into 2026-10-05-line1
  abacus_fixer
  committed
  5ed64f2
- remove two +U tests from CASES_GPU.txt
  abacus_fixer
  committed
  adb4618
- Merge branch 'develop' into 2026-10-05-line1
  mohanchen
  authored
  7ed5636
- Merge branch 'develop' into 2026-10-05-line1
  mohanchen
  authored
  97dcfa8
Commits on Oct 10, 2026
- Merge branch 'develop' into 2026-10-05-line1
  mohanchen
  authored
  373e281

Commits

Commits on Oct 5, 2026

Commits on Oct 6, 2026

Commits on Oct 7, 2026

Commits on Oct 8, 2026

Commits on Oct 9, 2026

Commits on Oct 10, 2026