All pull requests

Pull requests

• Handle linear dependence in CABS projection

  #3460·hhjhhaaa opened Sep 22, 2026Contributor·

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• Scale cell.spin by nkpts in KUHF/KROHF electron-count identity

  #3449·shaneraphel opened Sep 15, 2026Contributor·

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• Fix missing orbital-rotation terms in the ROHF Hessian

  #3448·wtpeter opened Sep 15, 2026Contributor·

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• fractional electron mol and cell

  #3447·chillenb opened Sep 14, 2026Contributor·

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• Honor mol.omega on the DF Hessian fitting metric

  #3446·shaneraphel opened Sep 14, 2026Contributor·

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• SOC part of GTH pseudo-potential

  #3436·sunqm opened Sep 7, 2026Collaborator·

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• Give the DF gradient auxiliary basis the range-separation parameter of mol

  #3435·JustinKyleKirkland opened Sep 6, 2026Contributor·

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• Use libwignernj for Clebsch-Gordan coefficients and the real Y_lm basis

  #3433·susilehtola opened Sep 4, 2026Contributor·

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• Harden the finite difference driver and use it for Hessians

  #3428·JustinKyleKirkland opened Aug 28, 2026Contributor·

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  7

• Implement the outlying charge correction in the COSMO-RS module

  #3421·JustinKyleKirkland opened Aug 24, 2026Contributor·

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• Add density matrix keyword to response functions

  #3415·jonas-greiner opened Aug 20, 2026Contributor·

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• Use e_free for conv check for smear scf

  #3410·jeanwsr opened Aug 19, 2026Collaborator·

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  9

• support dft3c

  #3403·jeanwsr opened Aug 16, 2026Collaborator·

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• Define APIs in NumInt class to simplify XC customization

  #3396·sunqm opened Aug 13, 2026Collaborator·

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• Add per-rhs solve for krylov hard cases

  #3384·jeanwsr opened Aug 7, 2026Collaborator·

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• Use (4f)->[1f] for Barium in (ma-)def2-tzvp(p) basis sets

  #3382·awvwgk opened Aug 5, 2026Contributor·

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• Update dhf.py

  #3361·juanjoaucar opened Jul 27, 2026Contributor·

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• Add AI_POLICY.md

  #3283·sunqm opened Jun 22, 2026Collaborator·

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• Implement density-based basis set correction (DBBSC)

  #3268·foxtran opened Jun 17, 2026Contributor·

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• Add support for having ECPs in MM embedding

  #3172·bogdanoff opened Mar 24, 2026Contributor·

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• Add DF complex RCCSD

  #3114·RHSong opened Feb 4, 2026·

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• Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence

  #3057·puzhichen opened Nov 21, 2025Contributor·

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• Use the logger instead of stderr for warnings in the pbc modules

  #2316·william-dawson opened Jul 12, 2024·

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  9

• fixing frozen for FNO

  #2021·hongzhouye opened Jan 11, 2024Contributor·

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  9

• Add DCSD

  #1858·verena-neufeld opened Sep 11, 2023Contributor·

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  4