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feat(nttda): add analytic gradients for ROKS and AOCSCF - #18

Merged

jingjjkkyj merged 18 commits into

NonDFT:mainfrom

wtpeter:jingjjkk/feature/dz0scf-gradient-clean

Sep 30, 2026

Commits on Aug 28, 2026

Add analytic nuclear gradients for Dz0SCF
Betty0621
committed
57d9684
Add Dz0SCF gradient regression tests
Betty0621
committed
a7abaca

Commits on Aug 29, 2026

Fix whitespace in Dz0SCF gradient
Betty0621
committed
954d698

Commits on Aug 30, 2026

feat: add EnsembleRKS reference and reference-energy protocol
jingjjkk
committed
958c1b0
feat: add NTTDA analytic nuclear gradients for ROKS and EnsembleRKS
jingjjkk
committed
ac8dbe6
test: cover NTTDA gradient and ensemble reference channels
jingjjkk
committed
7b8d8aa

Commits on Sep 9, 2026

refactor: use Dz0SCF as the average-occupation NTTDA reference
jingjjkk
committed
d6808d0

Commits on Sep 12, 2026

docs: add Dz0SCF reference and NTTDA gradient examples
jingjjkk
committed
ff1b136

Commits on Sep 22, 2026

fix: reconcile Dz0SCF gradient registration with upstream main
jingjjkk
committed
b8ab838
fix: retain upstream NTTDA transitions and response eigensolver
jingjjkk
committed
307cf77
refactor: share NTTDA gradient response and quadrature
jingjjkk
committed
79eacfe
fix: preserve Dz0SCF convergence and tighten transition regression
jingjjkk
committed
56d007a
refactor: consolidate NTTDA projections and XC gradient loops
jingjjkk
committed
1295a50

Commits on Sep 26, 2026

Commits on Sep 27, 2026

fix(nttda): preserve displaced settings and align state amplitudes
wtpeter
committed
29e1b60