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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Semi-numerical nlc hessian
#383 opened Apr 12, 2025 by henryw7 • Draft
Unroll ECP gradient
#381 opened Apr 12, 2025 by wxj6000 Loading…
Optimize PBC density fitting at gamma point
#380 opened Apr 11, 2025 by sunqm • Draft
Enhance multi-GPU support
#374 opened Apr 3, 2025 by wxj6000 • Draft
[WIP] Feat/tddft solvent
#369 opened Mar 31, 2025 by puzhichen • Draft
feature: TDDFT-ris
#367 opened Mar 28, 2025 by John-zzh Loading…
60
[WIP] libxc unit test
#350 opened Mar 6, 2025 by puzhichen • Draft
eval_rho2 and eval_vxc in cuda
#325 opened Feb 1, 2025 by wxj6000 • Draft
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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