vibeqc.run_rks_periodic

vibeqc.run_rks_periodic(system, basis, kmesh, options=None, *, dft_plus_u=None)

Multi-k closed-shell periodic Kohn-Sham SCF (DIRECT_TRUNCATED).

Increment 4b adds an optional dft_plus_u=[HubbardSite(...)] kwarg. The +U path is currently Γ-only: passing a non-empty dft_plus_u together with a multi-k kmesh raises NotImplementedError pointing at Increment 4c. For Γ-only (kmesh = [1,1,1]) the +U term is computed from the Γ-folded AO occupation matrix (S_Γ P_Γ S_Γ)_{(A,l)} — equivalent to the molecular convention when the unit cell is large enough that only g=0 lattice translations contribute.