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Add generalized active space self-consistent field solver - #211

Merged

MatthewRHermes merged 69 commits into

pyscf:masterfrom

yideng2025:feature/newton-gasscf

Sep 19, 2026

Merged

Add generalized active space self-consistent field solver#211
MatthewRHermes merged 69 commits into
pyscf:masterfrom
yideng2025:feature/newton-gasscf

Commits on Sep 12, 2026
- mcscf: expose an independently owned GASCI spin plan
  yideng2025
  committed
  f6d0b44
- mcscf: add staged Newton GASSCF skeleton
  yideng2025
  committed
  dc5930b
- mcscf: adapt explicit GASCI solvers for Newton GASSCF
  yideng2025
  committed
  edce54e
- mcscf: add GAS orbital rotation mask for Newton GASSCF
  yideng2025
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  bd03747
- mcscf: add Newton GASSCF GAS plan cache lifecycle
  yideng2025
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  14157c3
- mcscf: dispatch Newton GASSCF solver methods through GAS plans
  yideng2025
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  6949797
- mcscf: add GASCI-style wrappers for Newton GASSCF
  yideng2025
  committed
  c968068
- mcscf: add fixed-orbital GASCI bridge for Newton GASSCF
  yideng2025
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  0fff289
- mcscf: bridge Newton GASSCF to native CIAH driver
  yideng2025
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  ee8151f
- mcscf: add restricted-GAS Newton GASSCF smoke test
  yideng2025
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  4bcfd36
- mcscf: validate Newton GASSCF kernel capabilities
  yideng2025
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  194d46a
- mcscf: add state-average wrappers for Newton GASSCF
  yideng2025
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  892d19a
- mcscf: add GAS-safe canonicalization for Newton GASSCF
  yideng2025
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  0896527
- mcscf: add energy scanner for Newton GASSCF
  yideng2025
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  2d213c5
- mcscf: add spin penalty support for Newton GASSCF
  yideng2025
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  10ada74
- mcscf: add GASSCF public module and example
  yideng2025
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  4796bee
- mcscf: polish GASSCF logging and docs
  yideng2025
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  393a649
- mcscf: add density-fitting support for GASSCF
  yideng2025
  committed
  aa5a311
Commits on Sep 14, 2026
- mcscf: align GASSCF Newton logging with CASSCF
  yideng2025
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  438d6c1
- mcscf: strengthen GASSCF numerical regression coverage
  yideng2025
  committed
  c03740e
- mcscf: address GASSCF review findings
  yideng2025
  committed
  3c9a0ef
- mcscf: remove redundant GASSCF export test
  yideng2025
  committed
  400b812
Commits on Sep 15, 2026
- mcscf: align GASSCF constructors with GASCI
  yideng2025
  committed
  28499b7
- examples: add AlFe2O4+ GASSCF spin-penalty example
  yideng2025
  committed
  a983975
- examples: add N2 state-averaged GASSCF comparison
  yideng2025
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  d5a5080
- mcscf: register GASSCF spin-energy result attributes
  yideng2025
  committed
  12f534c
- examples: add N2 GASSCF energy scanner
  yideng2025
  committed
  be9c52a
- mcscf: align GASSCF density and spin APIs with GASCI
  yideng2025
  committed
  b7fdc58
- mcscf: align GASSCF fix_spin semantics with GASCI
  yideng2025
  committed
  fa34eb4
- mcscf: reuse GASCI orbital analysis APIs in GASSCF
  yideng2025
  committed
  f2b92b7
- examples: increase AlFe2O4+ GASSCF memory budget
  yideng2025
  committed
  d0dc6ae
- mcscf: validate GASSCF orbital gradients by finite differences
  yideng2025
  committed
  201d0cb
- mcscf: add optional GASSCF pseudo-natural orbital and CI rotation
  yideng2025
  committed
  1ec5d4f
- mcscf: stabilize N2 state-average energy regression
  yideng2025
  committed
  bb748b4
- examples: add density-fitted GASSCF for Kremer dimer
  yideng2025
  committed
  7c7f71c
- mcscf: expose physical energies consistently in GASCI and GASSCF
  yideng2025
  committed
  74441a0
- examples: add lightweight H4 GASSCF example and relocate AlFe2O4+ comparison
  yideng2025
  committed
  d24ae9b
- fix(mcscf): include spin penalty in GASSCF Newton CI derivatives
  yideng2025
  committed
  c2cc191
Commits on Sep 16, 2026
Commits on Sep 17, 2026

Commits

Commits on Sep 12, 2026

Commits on Sep 14, 2026

Commits on Sep 15, 2026

Commits on Sep 16, 2026

Commits on Sep 17, 2026