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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Stress tensor for PBC hybrid DFT
#562 opened Nov 11, 2025 by sunqm • Draft
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…
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
Move 3rd-derivative of xc to GPU
#529 opened Sep 29, 2025 by puzhichen Loading…
Pinned memory leaks
#507 opened Sep 10, 2025 by sunqm • Draft
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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