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Commits on Nov 5, 2026
- Define APIs in NumInt class to simplify XC customization (#3396)
  sunqm
  authored
  827a622
Commits on Nov 2, 2026
- Fix numerical and API defects (#3532)
  sunqm
  authored
  5ae46b6
Commits on Oct 14, 2026
- Reject unsupported grid response in CPU RKS/UKS Hessians (#3502)
  garrettlducharme
  authored
  77d44b5
Commits on Oct 6, 2026
- Give the DF gradient auxiliary basis the range-separation parameter of mol (#3435)
  JustinKyleKirkland
  authored
  fa7adf6
- Give DF Hessian auxmol the parent Mole range-separation parameter. (#3446)
  
  authored
  d526498
Commits on Jul 13, 2026
- Fix bug in density fitting UKS hessian (fix #3195)
  sunqm
  committed
  d3305ac
Commits on Apr 6, 2026
- Adjust auxbasis basis response level in density fitting hessian methods
  sunqm
  committed
  22a2d70
Commits on Nov 14, 2025
- Add support for the new "from_cpu" API in GPU4PySCF (#3033)
  sunqm
  authored
  469dfc6
Commits on May 20, 2025
- Copy GPU4PySCF implementation of vv10 hessian and TDDFT over to PySCF (#2813)
  
  henryw7
  and
  sunqm
  authored
  b64f09d
Commits on May 7, 2025
- ECP and auxiliary basis set auto assignment (#2796)
  sunqm
  authored
  2430bac
Commits on Feb 16, 2025
- Various small fixes and updates (#2677)
  sunqm
  authored
  9253c88
Commits on Sep 1, 2024
- Optimize nuclear hessian (#2241)
  sunqm
  authored
  d7d062d
Commits on May 25, 2024
- improve DFT APIs (#2187)
  
  wxj6000
  and
  sunqm
  authored
  d6383c3
Commits on May 15, 2024
- improve the consistency in DF modules (#2204)
  wxj6000
  authored
  0172233
Commits on May 4, 2024
- move auxbasis_response out of __init__ (#2192)
  wxj6000
  authored
  940e4ac
Commits on Apr 3, 2024
- debug and simplify to_gpu (#2149)
  wxj6000
  authored
  175f787
Commits on Mar 12, 2024
- Improve to_gpu (#2124)
  sunqm
  authored
  4150f85
Commits on Nov 11, 2023
- To gpu (#1901)
  sunqm
  authored
  fbd9220
Commits on Oct 15, 2023
- fix but do not activate W391 (#1885)
  fchapoton
  authored
  59290da
Commits on Jun 7, 2023
- Fixed the numerical issue in df hessian when the overlap matrix is ill-conditioned (#1754)
  wxj6000
  authored
  71391d8
Commits on Apr 11, 2023
- Refactor NLC parser and integral code (#1681)
  sunqm
  authored
  eb7d904
Commits on Mar 20, 2023
- Fixes hybrid functional checks (#1646)
  sunqm
  authored
  9e0b87b
Commits on Mar 15, 2023
- Density fitting gradients and hessian for RSH functionals (#1630)
  sunqm
  authored
  47d1fe4
Commits on Jan 30, 2023
- fix molecular density fitting hessian bug (#1553)
  wxj6000
  authored
  0df2ead
Commits on Feb 7, 2021
- Add lint workflow config
  sunqm
  committed
  fa9f405
- Update module ao2mo, cc, ci, df wrt flake8 checks
  sunqm
  committed
  a6ef943
- Merge branch '2.0' of ssh://github.com/pyscf/pyscf into 2.0
  sunqm
  committed
  2ee8e74
Commits on Feb 2, 2021
- Locally alias time functions in logger
  mtreinish
  committed
  6d9a322
Commits on Dec 16, 2020
- Refactor prefetch functions in df, pbc.df, and ccsd
  sunqm
  committed
  d1e9b08
Commits on Mar 23, 2020
- Static analysis and style check
  sunqm
  committed
  9151635
Commits on Oct 12, 2019
- Add DF nuclear gradients and nuclear hessian
  sunqm
  committed
  8c7b533
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Commits on Nov 5, 2026

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Commits on Dec 16, 2020

Commits on Mar 23, 2020

Commits on Oct 12, 2019