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Pull requests: pyscf/gpu4pyscf

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Pull requests list

PBC Coulomb matrix using MD J engine
#547 opened Oct 23, 2025 by sunqm Loading…
Trinary contraction
#546 opened Oct 20, 2025 by sunqm • Draft v1.6.0
Fix SMD hessian
#534 opened Oct 8, 2025 by sunqm Loading…
DFT Hessian grid response
#533 opened Oct 8, 2025 by henryw7 Loading…
[WIP] move 3rd-derivative of xc to GPU
#529 opened Sep 29, 2025 by puzhichen • Draft v1.6.0
Multi-collinear spin-flip tddft excitation energy calculations using gpu4pyscf functions
#515 opened Sep 18, 2025 by puzhichen Loading…
9
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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