Commits

History for

Commits on Aug 11, 2025

Improve performance of PM localization with Becke charges (#2923)

jonas-greiner
and
sunqm
authored

Commits on Aug 23, 2024

fix all ruff code C4 warnings

fchapoton
authored and
sunqm
committed

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 Dec 8, 2023

Bug fix for Pipek Mezey + Stability check using Jacobi sweep (#1990)
hongzhouye
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 Aug 27, 2023

fixing a few more typos in gto/ and lo/

fchapoton
authored and
sunqm
committed

Commits on Aug 24, 2023

fix some typos (found using codespell) (#1828)
fchapoton
authored

Commits on Jul 23, 2023

Bug in NAO symmetry-averaged density matrix (issue #1755)
sunqm
committed

Commits on May 9, 2023

Pass atom_symbol in all calls to ecp.core_configuration (#1723)

bogdanoff
and
sunqm
authored

Commits on Mar 20, 2023

lo/boys: Use same centers for r2 and r integrals, fix charge center evaluation (#1635)

wangenau
and
sunqm
authored

Commits on Dec 20, 2022

Use a linearly independent basis in DIIS (#1008)

susilehtola
and
sunqm
authored

Commits on Nov 19, 2022

Small fixes (#1456)

bogdanoff
and
fishjojo
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

deal with same flake8 errors

verena-neufeld
authored and
sunqm
committed

Commits on Jun 27, 2022

Adds missing conj() for linear dep. in IAOs

maxnus
authored and
sunqm
committed
Refactors IAOs to use scf.addons.canonical_orth_

maxnus
authored and
sunqm
committed
Fix for 1D PBC systems

maxnus
authored and
sunqm
committed
Adds linear dependency treatment for IAOs

maxnus
authored and
sunqm
committed

Commits on May 16, 2022

Update test framework (#1249)
sunqm
authored

Commits on Apr 4, 2021

Commits on Apr 2, 2021

Moved the pivoted Cholesky factorization to a new file pyscf/lib/scipy_helper.py. Replacement in scf.addons.
ppinski-hqs
committed

Commits on Apr 1, 2021

Add option to use cholesky orbitals as the initial guess for iterative orbital localization.
ppinski-hqs
committed

Commits on Mar 30, 2021

Commits on Mar 26, 2021

function to localize orbitals via Cholesky factorization
ppinski-hqs
committed

Commits on Mar 18, 2021

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

Commits on Feb 17, 2021

Fix IAO reference_mol
sunqm
committed
debug msg for ghost atoms in iao
sunqm
committed
addendum to previous commit

januseriksen
authored and
sunqm
committed
pass minao correctly in lo/ibo.py

januseriksen
authored and
sunqm
committed
allow for ghost atoms & IAOs/IBOs

januseriksen
authored and
sunqm
committed