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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Add geometry optimization for excited states using TDDFT-ris
#443 opened Jul 1, 2025 by puzhichen • Draft
Use MD-J engine in direct SCF driver
#442 opened Jun 30, 2025 by sunqm • Draft
Single point DFT+U for molecule and PBC systems
#441 opened Jun 30, 2025 by sunqm Loading…
Add the non-adiabatic coupling vector between excited states.
#437 opened Jun 25, 2025 by puzhichen Loading…
Introduction of _krylov_family.py for Unified Krylov Framework
#434 opened Jun 19, 2025 by John-zzh Loading…
14
[WIP] State-specific PCM TDDFT
#390 opened Apr 22, 2025 by puzhichen • Draft
Enhance multi-GPU support
#374 opened Apr 3, 2025 by wxj6000 • Draft
[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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