Commits

History for

Commits on Apr 21, 2026

Commits on Apr 6, 2026

Fix wrong DFMP2 energy when using jkfit in HF and rifit in MP2 (#3182)
jinyuchem
authored
Adjust auxbasis basis response level in density fitting hessian methods
sunqm
committed

Commits on Mar 5, 2026

Add warning for basis-element mismatch (#3147)
sunqm
authored

Commits on Nov 14, 2025

Add support for the new "from_cpu" API in GPU4PySCF (#3033)
sunqm
authored

Commits on Oct 21, 2025

Improve docstrings (#3003)
sunqm
authored

Commits on Jul 20, 2025

[FEATURE TRANSFER] Transfer MC-PDFT from PySCF-Forge (1/2) (#2898)
MatthewRHermes
authored

Commits on Jul 4, 2025

Commits on Jun 16, 2025

API cleanup and updates (#2814)
sunqm
authored

Commits on Jun 14, 2025

Solvent model cleanup (#2843)
sunqm
authored

Commits on May 20, 2025

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

henryw7
and
sunqm
authored

Commits on May 7, 2025

ECP and auxiliary basis set auto assignment (#2796)
sunqm
authored

Commits on Mar 30, 2025

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

Commits on Mar 14, 2025

Changed wrong < into <=

mcocdawc
authored and
sunqm
committed

Commits on Feb 16, 2025

Various small fixes and updates (#2677)
sunqm
authored

Commits on Feb 2, 2025

Complex density matrices for DFHF (#2676)
sunqm
authored

Commits on Jan 26, 2025

Update default auxiliary basis for def2-mtzvp and def2-mtzvpp

wxj6000
authored and
sunqm
committed

Commits on Dec 22, 2024

Add another _decompose_rdm1 for non-hermitian density matrices in df.grad.rhf (#2570)
Warlocat
authored

Commits on Dec 6, 2024

Multiple small fixes: bugs, comments, and tests (#2526)
sunqm
authored

Commits on Nov 10, 2024

limit effects of NumPy 2 type promotion

chillenb
authored and
sunqm
committed

Commits on Nov 9, 2024

Integer overflow due to the type casting issue in numpy-2.0 (fix #2481)
sunqm
committed

Commits on Nov 4, 2024

Fixes calculating exchange integrals when only_dfj=True, issue #2456 (#2457)

jonas-greiner
and
sunqm
authored

Commits on Sep 26, 2024

Commits on Sep 1, 2024

Optimize nuclear hessian (#2241)
sunqm
authored

Commits on Aug 26, 2024

Improve docstring and other fixes (#2377)
sunqm
authored

Commits on Aug 5, 2024

Enable pickle serialization (#2269)
sunqm
authored

Commits on Jul 11, 2024

another little wave of typos

fchapoton
authored and
sunqm
committed

Commits on Jul 10, 2024

fixing a few typos

fchapoton
authored and
sunqm
committed

Commits on Jun 18, 2024

Commits on Jun 8, 2024

allow passing in options when creating HDF5 files (#2218)
chillenb
authored

Commits on Jun 1, 2024

DF dataset naming issue for rsh xc (fix #2236) (#2240)
sunqm
authored