All pull requests

Pull requests

• Actual SAD guess

  #950·henryw7 opened Oct 8, 2026Collaborator·

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• Forward fock_last in SCFWithSolvent.get_fock to enable damping (fix #939)

  #949·young921221 opened Oct 8, 2026·

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  1

• Fix GPU OOM in PBC GDF by batching AO pair evaluation

  #948·puzhichen opened Oct 8, 2026Collaborator·

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• Fix a bug in get_k function for range-separated functional

  #947·henryw7 opened Oct 8, 2026Collaborator·

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• pyscf-dispersion as an optional dependency

  #946·sunqm opened Oct 7, 2026Collaborator·

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  1

• Fix contracted basis size error for PBC J engine

  #945·sunqm opened Oct 7, 2026Collaborator·

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  1

• 1.9.0 release

  #944·sunqm opened Oct 7, 2026Collaborator·

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• GTH PP-SOC integrals for GHF/GKS

  #943·sunqm opened Oct 7, 2026Collaborator·

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• Support COACH functional

  #938·sunqm opened Oct 2, 2026Collaborator·

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• raise error if kpoints does not include gamma point

  #930·puzhichen opened Sep 29, 2026Collaborator·

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• Add PBC Berry(Zak) phase and Wannier-center polarization

  #917·puzhichen opened Sep 18, 2026Collaborator·

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  13

• [SYCL] Infrastructure to support SYCL backend

  #903·abagusetty opened Sep 9, 2026Contributor·

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• Refactor FSSH main class and Wigner sampling functions

  #899·felixmiaomiao opened Sep 8, 2026Contributor·

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• Fix phase adjustment and wavefunction overlap for ground state in FSSH TDDFT

  #897·puzhichen opened Sep 7, 2026Collaborator·

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  1

• add the flag to determine reuse previous results as initial guess in fssh

  #888·puzhichen opened Sep 2, 2026Collaborator·

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• Add GPU density-fitted CASCI and diagonal-Hessian CASSCF

  #869·wtpeter opened Aug 24, 2026Contributor·

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  4

• Feat: Single-fragment DMET-like DFT embedding framework

  #771·puzhichen opened May 26, 2026Collaborator·

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• Further screening in multigrid v2

  #697·Walter-Feng opened Mar 19, 2026Contributor·

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• Implementing OccRI

  #644·yangjunjie0320 opened Jan 29, 2026·

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• Feat/c8

  #639·puzhichen opened Jan 23, 2026Collaborator·

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• Trinary contraction

  #546·sunqm opened Oct 20, 2025Collaborator·

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  · v1.6.0

• Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)

  #287·DerkKooi opened Dec 17, 2024·

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  2