Commits

History for

Commits on Apr 21, 2026

Support specifying "autoaux" as a key for basis set
sunqm
committed

Commits on Mar 5, 2026

Add warning for basis-element mismatch (#3147)
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 Feb 2, 2025

Complex density matrices for DFHF (#2676)
sunqm
authored

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 Jul 11, 2024

another little wave of typos

fchapoton
authored and
sunqm
committed

Commits on Jun 18, 2024

change default basis linear dependence threshold (#2228)

wxj6000
and
sunqm
authored

Commits on Jun 1, 2024

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

Commits on May 15, 2024

improve the consistency in DF modules (#2204)
wxj6000
authored

Commits on Feb 4, 2024

Fix df-grad for UHF when symmetry is enabled (issue #2054)
sunqm
committed

Commits on Oct 16, 2023

New features and code refactoring (#1859)
sunqm
authored

Commits on Oct 15, 2023

fix but do not activate W391 (#1885)
fchapoton
authored

Commits on Jun 7, 2023

Fixed the numerical issue in df hessian when the overlap matrix is ill-conditioned (#1754)
wxj6000
authored

Commits on Mar 29, 2023

Add low-level interface to Basis Set Exchange (#1166)

susilehtola
and
sunqm
authored

Commits on Mar 23, 2023

GDF custom cderi file for rsh functional (#1664)
sunqm
authored

Commits on Mar 20, 2023

Fixes hybrid functional checks (#1646)
sunqm
authored

Commits on Mar 15, 2023

Density fitting gradients and hessian for RSH functionals (#1630)
sunqm
authored

Commits on Sep 29, 2022

Enable molecular nuc grad with DF ERIs for ROHF, ROKS, CASSCF, SA-CASSCF (#1432)
MatthewRHermes
authored

Commits on Aug 7, 2022

Loosen threshold in all tests. Make tests more tolerable to numerical noise (issue #1295)
sunqm
committed

Commits on Aug 5, 2022

Add more tests for df methods
sunqm
committed

Commits on Jun 15, 2022

Bugfixes in pbc dft numint for complex values
sunqm
committed

Commits on May 16, 2022

Update test framework (#1249)
sunqm
authored

Commits on Oct 25, 2021

Fix numpy warnings for np.complex
sunqm
committed

Commits on Dec 15, 2020

fix CI on macos (#782)
fishjojo
authored

Commits on Dec 12, 2020

fix typo
fishjojo
committed

Commits on Oct 30, 2020

Remove deprecated h5py attribute ".value"
sunqm
committed

Commits on Mar 8, 2020

Test values changed even though weigend fit basis is same!
susilehtola
committed

Commits on Jan 2, 2020

Update df tests
sunqm
committed

Commits on Oct 12, 2019

Add DF nuclear gradients and nuclear hessian
sunqm
committed

Commits on Sep 22, 2019

Merge branch 'master' of ssh://github.com/sunqm/pyscf into dev
sunqm
committed

Commits on Sep 20, 2019