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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Better PBC Becke weight support
#622 opened Jan 7, 2026 by henryw7 Loading…
Implement C6 coefficient calculation via Casimir-Polder integration
#619 opened Dec 31, 2025 by puzhichen Loading…
TDA-ris capable of 30000 nbf (3000 atoms)
#615 opened Dec 28, 2025 by John-zzh Loading…
3
[WIP] Feat: Implement Voronoi-based Constrained DFT (CDFT) with Microiterations
#581 opened Dec 2, 2025 by puzhichen • Draft
Support X2C1e for GHF/GKS and implement Density Fitting for GHF/GKS
#569 opened Nov 20, 2025 by puzhichen Loading…
Trinary contraction
#546 opened Oct 20, 2025 by sunqm • Draft v1.6.0
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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