Commits

History for

Commits on Apr 12, 2026

Commits on Dec 7, 2025

High Performance CCSDT and CCSDTQ Implementation (T1-dressed formalism) (#3049)

jinyuchem
and
sunqm
authored

Commits on Oct 15, 2025

Fix max_memory in EOM-CCSD kernel

JangidBhavnesh
authored and
sunqm
committed

Commits on Jul 11, 2025

Low-Memory and Efficient Implementation of RCCSD(T) lambda-equation and RDM Intermediates (#2891)
jinyuchem
authored

Commits on Jun 16, 2025

API cleanup and updates (#2814)
sunqm
authored

Commits on Feb 23, 2025

UCCSD with density fitting (#2712)
hczhai
authored

Commits on Feb 16, 2025

Various small fixes and updates (#2677)
sunqm
authored

Commits on Dec 25, 2024

Fix CCSD two-particle density matrix for complex orbitals (#2531)
sunqm
authored

Commits on Dec 24, 2024

A few more small API updates and function improvments (#2573)
sunqm
authored

Commits on Nov 16, 2024

Fix iterative damping error (#2524)
mkrompiec
authored

Commits on Nov 9, 2024

Fix: add missing conj() to t2 amps in init_amps of gccsd and uccsd routines (#2501)
rhkim79
authored

Commits on Oct 19, 2024

fix uccsd failing for empty active space

fishjojo
authored and
sunqm
committed

Commits on Aug 26, 2024

Commits on Aug 23, 2024

fix all ruff code C4 warnings

fchapoton
authored and
sunqm
committed

Commits on Aug 5, 2024

Enable pickle serialization (#2269)
sunqm
authored

Commits on Jul 18, 2024

a few more typos fixed

fchapoton
authored and
sunqm
committed

Commits on Jul 11, 2024

another little wave of typos

fchapoton
authored and
sunqm
committed

Commits on Jun 19, 2024

Updates due to NumPy 2.0 API changes (#2274)
sunqm
authored

Commits on Jun 1, 2024

Fix frozen for FNO (#2217)
hongzhouye
authored

Commits on Apr 3, 2024

Commits on Mar 12, 2024

Improve to_gpu (#2124)
sunqm
authored

Commits on Feb 4, 2024

Remove the implicit dependency to mpi4py in __init__.py (issue #1888) (#2059)
sunqm
authored

Commits on Jan 3, 2024

Fix the shape bug in make_eris_incore in gccsd.py

zhcui
authored and
sunqm
committed

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 15, 2023

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

Commits on Oct 10, 2023

Support using DF-CCSD and frozen for FNO-CCSD (#1893)
hongzhouye
authored

Commits on Jul 4, 2023

Optimize RSDF, RSJK methods and cleanups (#1622)

sunqm
and
fishjojo
authored

Commits on Jun 10, 2023

fix the frozen core with semicanonicalization of BCC (#1761)
zhcui
authored

Commits on Jun 9, 2023

fix the BCCD array continuous issue (#1759)
zhcui
authored

Commits on Jun 7, 2023

semicanonicalize the BCCD orbitals (#1744)
zhcui
authored