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Add SF-TDDFT nonadiabatic couplings and batch caching - #210

Merged

MatthewRHermes merged 4 commits into

pyscf:masterfrom

jingjjkkyj:master

Sep 7, 2026

Merged

Add SF-TDDFT nonadiabatic couplings and batch caching#210
MatthewRHermes merged 4 commits into
pyscf:masterfrom
jingjjkkyj:master

Commits on Aug 30, 2026
- feat: add spin-flip TDDFT NAC and batch caching
  jingjjkkyj
  committed
  4e1c909
Commits on Aug 31, 2026
- fix: rely on the PySCF tools namespace package
  jingjjkkyj
  committed
  7bbfaab
Commits on Sep 3, 2026
- refactor: scope gradient/NAC caching to NAC package
  jingjjkkyj
  committed
  b7a8802
- fix: preserve NAC API and validate cache correctness
  jingjjkkyj
  committed
  6c35a92