All pull requests

Pull requests

• Drop the LR-PCM term from a RKS triplet's TDDFT gradient

  #1013·michalkrompiec opened Nov 2, 2026Contributor·

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• Add AI_POLICY

  #1010·sunqm opened Nov 2, 2026Collaborator·

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• 1.9.1 release

  #1008·sunqm opened Oct 31, 2026Collaborator·

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• Migrate R/UHF stability analysis from PySCF to GPU4PySCF

  #1005·henryw7 opened Oct 30, 2026Collaborator·

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• Mp2 reference canonical compat

  #1002·Shabirahmad427 opened Oct 29, 2026Contributor·

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• Df reset cache

  #1000·Shabirahmad427 opened Oct 29, 2026Contributor·

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• Gpu stream safety

  #999·Shabirahmad427 opened Oct 29, 2026Contributor·

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• feat: support external electric-field SCF for pbc

  #996·guanziqing99 opened Oct 28, 2026·

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  18

• add spin-restricted molecular RPA and GW methods

  #994·lijiachen417 opened Oct 27, 2026·

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• Implement dipole correction for PBC

  #980·puzhichen opened Oct 22, 2026Collaborator·

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• Fix OOM in Gamma-point UHF gradient with GDF

  #959·puzhichen opened Oct 9, 2026Collaborator·

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  3

• GTH PP-SOC integrals for GHF/GKS

  #943·sunqm opened Oct 7, 2026Collaborator·

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• [SYCL] Infrastructure to support SYCL backend

  #903·abagusetty opened Sep 9, 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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• add the flag to determine reuse previous results as initial guess in fssh

  #888·puzhichen opened Sep 2, 2026Collaborator·

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

  #771·puzhichen opened May 26, 2026Collaborator·

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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