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).

Optional dft_plus_u=[HubbardSite(...)] adds the Dudarev rotationally-invariant Hubbard correction (Increments 4b + 4c). The multi-k path (Increment 4c) computes the k-averaged AO occupation matrix n^A_l = (1/2) Σ_k w_k Re[(S(k)P(k)S(k))_{(A,l)}] and adds the per-k Fock contribution S(k) V_AO S(k) to each diagonalised F(k). Single-Γ [1,1,1] and arbitrary k-meshes are both supported; there is no Γ-only restriction.