Commits

Commits on Feb 16, 2026

GW improvements (#3109)
chillenb
authored
force real orbitals for TRS KSCF

hongzhouye
authored and
sunqm
committed
remove doc saying direct_nosym requires real numbers

kevinsung
authored and
sunqm
committed
fix rsjk initialization (#3120)
chillenb
authored

Commits on Feb 10, 2026

Fix integer overflow in FCI function

JangidBhavnesh
authored and
sunqm
committed
Newton solver + exxdiv unit test added

JangidBhavnesh
authored and
sunqm
committed
Fix parameter passing for DFCAS objects

JangidBhavnesh
authored and
sunqm
committed
BugFix #3108

JangidBhavnesh
authored and
sunqm
committed
Update log message for excitation energies

TalpaE
authored and
sunqm
committed

Commits on Feb 5, 2026

Fix a bug that in to_gpu() call, rks.grad object doesn't copy fields in _keys

henryw7
authored and
sunqm
committed

Commits on Feb 4, 2026

Release 2.12.1 (#3106)
sunqm
authored

Commits on Feb 3, 2026

smearing_optimize: make sure mu is a scalar (numpy 2.4) (#3105)

chillenb
and
sunqm
authored

Commits on Jan 21, 2026

Release 2.12.0 (#3087)
sunqm
authored

Commits on Jan 20, 2026

Commits on Jan 19, 2026

Commits on Jan 16, 2026

ensure sph_harm compatibility across scipy versions (#3089)
sunqm
authored

Commits on Jan 11, 2026

Fix bug in set_geom when unit="Ang" is specified (#3081)
sunqm
authored

Commits on Dec 17, 2025

improve pbc dft grad

SUSYUSTC
authored and
sunqm
committed

Commits on Dec 16, 2025

Velocity gauge integrals and oscillator strengths for TDSCF using GTH basis sets (#3007)
chillenb
authored

Commits on Dec 15, 2025

Add examples for ASE interface (#3065)
sunqm
authored
support complex vector in fci.direct_spin1.contract_2e

kevinsung
authored and
sunqm
committed

Commits on Dec 13, 2025

Commits on Dec 12, 2025

Commits on Dec 7, 2025

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

jinyuchem
and
sunqm
authored

Commits on Dec 6, 2025

Commits on Dec 1, 2025

New Features and Improvements in the Molecular ADC Module (#3042)

authored

Commits on Nov 26, 2025

Fix conda release (#3046)
sunqm
authored

Commits on Nov 20, 2025