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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Add example of electron density evaluation for PBC DFT
#692 opened Mar 13, 2026 by sunqm Loading…
Optimize memory usage for TDDFT gradients and NACV
#689 opened Mar 12, 2026 by sunqm Loading…
Update dependency to pyscf 2.12 or higher
#685 opened Mar 10, 2026 by sunqm • Draft
Implementing OccRI
#644 opened Jan 29, 2026 by yangjunjie0320 Loading…
1
Feat/c8
#639 opened Jan 23, 2026 by puzhichen • Draft
TDA-ris capable of 30000 nbf (3000 atoms)
#615 opened Dec 28, 2025 by John-zzh Loading…
10
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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