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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Resolve compatibility issue with pyscf 2.8
#306 opened Jan 16, 2025 by wxj6000 • Draft
Davidson iterations for tddft on GPU
#305 opened Jan 16, 2025 by puzhichen Loading…
Change all K^-1 algorithm in PCM from LU solve to SVD pseudo inverse
#303 opened Jan 10, 2025 by henryw7 Loading…
Analytical PCM 2nd derivative qv and nuc term
#302 opened Jan 10, 2025 by henryw7 • Draft
PBC 3c2e short-range ERIs
#297 opened Dec 31, 2024 by sunqm • Draft v1.4.0
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
Direct scf mix precision trial
#214 opened Sep 25, 2024 by henryw7 Loading…
DFT with small batch grids
#193 opened Aug 7, 2024 by wxj6000 • Draft
1 of 3 tasks
v1.2
4
Add eval_rho kernel
#184 opened Jul 22, 2024 by wxj6000 • Draft
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