Commits

History for

Commits on Apr 21, 2026

Faster SGX and SGX Gradients (#3076)

kylebystrom
and
sunqm
authored

Commits on Oct 21, 2025

Improve docstrings (#3003)
sunqm
authored

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 7, 2025

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

Commits on Feb 2, 2025

Complex density matrices for DFHF (#2676)
sunqm
authored

Commits on Dec 6, 2024

Multiple small fixes: bugs, comments, and tests (#2526)
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 Jun 18, 2024

Abandon ROHF gradients and ROHF hessian (#2259)
sunqm
authored

Commits on May 23, 2024

Density fitting performance optimization (re issue #1915) (#2205)
chillenb
authored

Commits on Mar 12, 2024

Improve to_gpu (#2124)
sunqm
authored

Commits on Nov 11, 2023

To gpu (#1901)
sunqm
authored

Commits on Oct 31, 2023

apply "ruff --fix check --select=C40 pyscf"

fchapoton
authored and
sunqm
committed

Commits on Oct 16, 2023

New features and code refactoring (#1859)
sunqm
authored

Commits on Oct 4, 2023

Optimize JK builder for short-range ERIs (#1882)
sunqm
authored

Commits on Apr 19, 2023

GHF density fitting (#1708)
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 5, 2022

deal with same flake8 errors

verena-neufeld
authored and
sunqm
committed

Commits on Jun 15, 2022

Bugfixes in pbc dft numint for complex values
sunqm
committed

Commits on Apr 20, 2022

Mock KohnShamDFT base class in scf module (issue #1222)
sunqm
committed

Commits on Oct 25, 2021

Fix numpy warnings for np.complex
sunqm
committed

Commits on Feb 7, 2021

Merge branch '2.0' of ssh://github.com/pyscf/pyscf into 2.0
sunqm
committed

Commits on Feb 2, 2021

Locally alias time functions in logger
mtreinish
committed

Commits on Dec 16, 2020

Refactor prefetch functions in df, pbc.df, and ccsd
sunqm
committed

Commits on Mar 27, 2020

Add CASCI/CASSCF entries in various modules
sunqm
committed

Commits on Mar 23, 2020

Static analysis and style check
sunqm
committed

Commits on Feb 8, 2020

For scanner mode, call reset method recursively.
sunqm
committed

Commits on Jan 2, 2020

Commits on Oct 12, 2019

Add DF nuclear gradients and nuclear hessian
sunqm
committed

Commits on Oct 10, 2019

Fix DF OOM error for large systems
sunqm
committed

Commits on Sep 22, 2019

Some bug fixes of DF initialization
sunqm
committed

Commits on Sep 20, 2019