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Commits on Jun 16, 2025

• Update ciah.py

  sunqm

  authored
  d3ae3a2

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• fix issue 2856 by taking real part of subspace matrices

  xubwa

  committed
  4f19ad7

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Commits on Jun 14, 2025

• Solvent model cleanup (#2843)

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  sunqm

  authored
  b6a639c

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• Update geomeTRIC interface (#2824)

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  sunqm

  authored
  708a88f

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Commits on Jun 13, 2025

• remove help-dummy.o

  

  jeanwsr

  authored and

  sunqm

  committed
  58598b3

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Commits on Jun 12, 2025

• fix input atom with zmat file (#2849)

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  jeanwsr

  authored
  e1797ee

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Commits on Jun 9, 2025

• OS Error in examples/ao2mo/22-rkb_no_pair_ints.py (#2836)

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  catastropiyush

  authored
  06cf378

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Commits on Jun 3, 2025

• When building RSH K integrals, cderi is overwritten (fix #2790) (#2797)

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  sunqm

  authored
  8b41d9d

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Commits on Jun 2, 2025

• feat: Add spin-seperated 4-RDM for FCI (#2826)

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  kszenes

  authored
  740cfad

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Commits on May 29, 2025

• Add small noise in DHF-FCI initial guess (#2827)

  

  hczhai

  authored and

  sunqm

  committed
  623f6f0

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• qcint compatibility

  

  chillenb

  authored and

  sunqm

  committed
  c899e3f

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Commits on May 28, 2025

• Multigrid v2 for non-orthogonal cells (#2580)

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  fishjojo

  authored
  8436e83

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Commits on May 20, 2025

• Copy GPU4PySCF implementation of vv10 hessian and TDDFT over to PySCF (#2813)

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  henryw7

  and

  sunqm

  authored
  b64f09d

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• Run unittest CI using 4 threads (#2816)

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  sunqm

  authored
  a47081e

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Commits on May 17, 2025

• fix a typo in numint

  

  jeanwsr

  authored and

  sunqm

  committed
  728e4e9

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Commits on May 10, 2025

• Fix density fitting method conversion issue (fix #2788) (#2803)

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  sunqm

  authored
  07f1e2e

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Commits on May 7, 2025

• Update examples (#2795)

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  sunqm

  authored
  a2e28b6

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• ECP and auxiliary basis set auto assignment (#2796)

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  sunqm

  authored
  2430bac

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Commits on Apr 29, 2025

• correct SUBGROUP of C2h

  

  Dayou-Zhang

  authored and

  sunqm

  committed
  befb2fe

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• update conda build in actions

  sunqm

  committed
  5bfb889

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Commits on Apr 23, 2025

• Fix potential bug of 6th order derivative in `dft.xc_deriv.transform_xc` (#2784)

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  ajz34

  authored
  0016a89

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Commits on Apr 22, 2025

• fix error message for functional prefix

  

  jeanwsr

  authored and

  sunqm

  committed
  f5f71fb

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Commits on Apr 21, 2025

• cmake 4.0 compatibility issue (#2777)

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  sunqm

  authored
  9494730

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Commits on Apr 20, 2025

• Proposal: user-defined basis set aliases (#2776)

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  chillenb

  authored
  019349c

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• Release 2.9 (#2765)

  sunqm

  authored
  3ece29d

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Commits on Apr 17, 2025

• Make ``fci_dhf_slow.make_rdm1`` Faster (#2775)

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  hczhai

  authored
  7aaee87

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Commits on Apr 16, 2025

• Add a general driver for finite difference gradients and hessian (#2774)

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  sunqm

  authored
  a1f1ff4

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Commits on Apr 14, 2025

• fix near-symmetry issue with fromfile/fromstring and add warning

  

  kylebystrom

  authored and

  sunqm

  committed
  b688584

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Commits on Apr 9, 2025

• Bump the cmake minimum requirements to 3.22 (aligned to ubuntu 22.04)

  sunqm

  committed
  371affb

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• fix kpts_band error

  

  hongzhouye

  authored and

  sunqm

  committed
  ecfc675

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Commits on Apr 3, 2025

• Fix libxc interface for passing omega (#2760)

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  jeanwsr

  authored
  e518e2b

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Commits on Mar 30, 2025

• Better initial guess for smearing (#2728)

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  hongzhouye

  and

  sunqm

  authored
  5944ff2

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• Fix DF auxiliary basis assignment for dict and ghost (#2753)

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  tberkel

  authored
  4962be4

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• Important NotImplementedError for sacasscf grad

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  MatthewRHermes

  authored and

  sunqm

  committed
  734d9a2

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Commits on Mar 28, 2025

• fix a bug in ecp parser

  

  wxj6000

  authored and

  sunqm

  committed
  0785373

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