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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Fix GPU OOM in PBC GDF gradient computation
#907 opened Sep 11, 2026 by puzhichen Collaborator • Draft
multigrid_v3._partition_ke_for_fft - prevent shell pairs whose Ecut estimate was clamped to ke_cutoff from falling outside FFT buckets by clamping the estimate to the largest f32 not above ke_cutoff
#905 opened Sep 9, 2026 by Efithor Contributor Loading…
[SYCL] Infrastructure to support SYCL backend
#903 opened Sep 9, 2026 by abagusetty Contributor • Draft
Refactor FSSH main class and Wigner sampling functions
#899 opened Sep 8, 2026 by felixmiaomiao Contributor Loading…
Fix phase adjustment and wavefunction overlap for ground state in FSSH TDDFT
#897 opened Sep 7, 2026 by puzhichen Collaborator • Draft
1
GDF stress tensor integrals and help functions
#896 opened Sep 5, 2026 by sunqm Collaborator Loading…
cleanup cp vs np usage, early return with warp-divergence in ft_ao.cu
#894 opened Sep 3, 2026 by abagusetty Contributor Loading…
14
Add atom-resolved magnetic moment initial guesses for PBC
#892 opened Sep 3, 2026 by puzhichen Collaborator Loading…
3
add the flag to determine reuse previous results as initial guess in fssh
#888 opened Sep 2, 2026 by puzhichen Collaborator • Draft
Add GPU density-fitted CASCI and diagonal-Hessian CASSCF
#869 opened Aug 24, 2026 by wtpeter Contributor Loading…
3
Feat: Single-fragment DMET-like DFT embedding framework
#771 opened May 26, 2026 by puzhichen Collaborator • Draft
Further screening in multigrid v2
#697 opened Mar 19, 2026 by Walter-Feng Contributor Loading…
Implementing OccRI
#644 opened Jan 29, 2026 by yangjunjie0320 Loading…
1
Feat/c8
#639 opened Jan 23, 2026 by puzhichen Collaborator • Draft
Trinary contraction
#546 opened Oct 20, 2025 by sunqm Collaborator • Draft v1.6.0
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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