Commits

Commits on Mar 18, 2026

Support Cartesian basis + PCM

henryw7
authored and
sunqm
committed

Commits on Mar 13, 2026

Commits on Mar 11, 2026

Add get_rho_with_derivatives() function, add tests for get_rho() (#3157)
henryw7
authored
Fix a bug that PCM finds wrong radius of ECP atoms (#3159)

henryw7
and
sunqm
authored

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 Nov 17, 2025

In pseudopotential nonlocal term gradient, if large imaginary is found, print warning instead of raise error

henryw7
authored and
sunqm
committed

Commits on Nov 13, 2025

Evaluate pseudo potential nonlocal term gradient on real space, the same as corresponding Fock evaluation (#3040)
henryw7
authored

Commits on Sep 19, 2025

Allow QMMM gradient for MM point charges, not just Gaussian charges (#2959)

henryw7
and
sunqm
authored

Commits on Aug 13, 2025

Return converged==False is extra cycle failed

henryw7
authored and
sunqm
committed

Commits on Aug 12, 2025

Print imaginary frequency as negative frequency in dump_normal_mode()

henryw7
authored and
sunqm
committed

Commits on Jul 20, 2025

Copy mol.stdout over during conc_mol()

henryw7
authored and
sunqm
committed

Commits on May 20, 2025

Copy GPU4PySCF implementation of vv10 hessian and TDDFT over to PySCF (#2813)

henryw7
and
sunqm
authored

Commits on Mar 14, 2025

Very small bug fix in nmr example

henryw7
authored and
sunqm
committed

Commits on Feb 4, 2025

Analytical PCM Hessian (#2691)
henryw7
authored

Commits on Feb 2, 2025

Bug fix in C-PCM and SS(V)PE gradient

henryw7
authored and
sunqm
committed