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Add generalized active space CI solver with OpenMP C kernels - #203

Merged

MatthewRHermes merged 28 commits into

pyscf:masterfrom

yideng2025:feature/gasci

Aug 10, 2026

Merged

Add generalized active space CI solver with OpenMP C kernels#203
MatthewRHermes merged 28 commits into
pyscf:masterfrom
yideng2025:feature/gasci

Commits on Jul 27, 2026
- fci: add core GAS FCI C kernels
  yideng2025
  committed
  900992f
- build: add CMake target for GAS FCI kernels
  yideng2025
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  bb8ee90
- feat(mcscf): add GASCI solver
  yideng2025
  committed
  c0c298d
- fix(mcscf): finalize GASCI kernel and Python interfaces
  yideng2025
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  661b773
- test(mcscf): add GASCI tests and examples
  yideng2025
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  c19f834
- fix(mcscf): propagate solver spin through GASCI
  yideng2025
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  64a2d7d
- fix(mcscf): address GASCI review feedback
  yideng2025
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  4bb49e3
- fix(mcscf): label GASCI kernel output
  yideng2025
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  39bf496
Commits on Jul 28, 2026
- examples: validate GASCI energies against OpenMolcas
  yideng2025
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  830cefc
- mcscf: add O2 GASCI energy regression test
  yideng2025
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  9b05539
Commits on Jul 29, 2026
- mcscf: add OpenMolcas GASCI regression coverage
  yideng2025
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  635e413
Commits on Aug 8, 2026
- Merge upstream master into feature/gasci
  yideng2025
  committed
  3b845a4
Commits on Aug 9, 2026
- mcscf: add GAS-FCI projection validation
  yideng2025
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  83e2ba7
- mcscf: unify GAS Hamiltonian contraction plans
  yideng2025
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  be5ca13
- mcscf: move spin-free GAS RDM assembly to Python
  yideng2025
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  8fa10f9
- mcscf: manage GAS contraction intermediates in Python
  yideng2025
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  2b1443c
- mcscf: reuse PySCF electron-count unpacking
  yideng2025
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  dded087
- mcscf: require integer GAS restriction inputs
  yideng2025
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  9569800
- mcscf: simplify GAS scalar validation
  yideng2025
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  e928f40
- mcscf: inline GAS CAS block construction
  yideng2025
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  336a2d2
- mcscf: remove unused GAS helper
  yideng2025
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  088d544
- mcscf: align GAS diagonal selection with PySCF
  yideng2025
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  93604c7
- mcscf: reuse GAS space for CI initial guesses
  yideng2025
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  bcdc313
- mcscf: reuse CASCI one-electron Hamiltonian helper
  yideng2025
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  73bede5
- mcscf: add transition metal RASCI example
  yideng2025
  committed
  f72f9f9
- fix(mcscf): update Al2FeO4+ RASCI orbitals
  yideng2025
  committed
  8934119
- refactor(mcscf): make GAS binomial table static
  yideng2025
  committed
  2c540a7
Commits on Aug 10, 2026
- style(mcscf): clean up GAS comments and spacing
  yideng2025
  committed
  9f7520a

Commits

Commits on Jul 27, 2026

Commits on Jul 28, 2026

Commits on Jul 29, 2026

Commits on Aug 8, 2026

Commits on Aug 9, 2026

Commits on Aug 10, 2026