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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Pseudopotential gradient cleanup
#564 opened Nov 14, 2025 by henryw7 Loading…
convergence check issue for UHF when level_shift is set (Fix #519)
#563 opened Nov 13, 2025 by sunqm Loading…
The default setting of auxbasis_response for DF-Hessian
#560 opened Nov 6, 2025 by sunqm Loading…
1
Add GKS basic functions
#556 opened Nov 5, 2025 by puzhichen Loading…
13
Add multi-collinear spin-flip TDA gradients
#549 opened Oct 28, 2025 by puzhichen • Draft
Trinary contraction
#546 opened Oct 20, 2025 by sunqm • Draft v1.6.0
Add the trace of excited-state in TDDFT-gradient scanner
#494 opened Aug 27, 2025 by puzhichen • Draft
[WIP] State-specific PCM TDDFT
#390 opened Apr 22, 2025 by puzhichen • Draft
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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