diff --git a/RMG/Common/Scf.cpp b/RMG/Common/Scf.cpp index f26aa9082..f21ae1510 100644 --- a/RMG/Common/Scf.cpp +++ b/RMG/Common/Scf.cpp @@ -408,6 +408,11 @@ template bool Scf (double * vxc, double *vxc_in, double * for(int kpt = 0;kpt < ct.num_kpts_pe;kpt++) { Kptr[kpt]->Subdiag(vtot_psi, vxc_psi, ct.subdiag_driver); + Kptr[kpt]->BetaProjector->project(Kptr[kpt], Kptr[kpt]->newsint_local, 0, + Kptr[kpt]->nstates*ct.noncoll_factor, + Kptr[kpt]->nl_weight); + LdaplusUxpsi(Kptr[kpt], 0, Kptr[kpt]->nstates, Kptr[kpt]->orbitalsint_local); + Kptr[kpt]->ldaU->calc_ns_occ(Kptr[kpt]->orbitalsint_local, 0, Kptr[kpt]->nstates); MPI_Barrier(pct.grid_comm); } if (ct.nspin == 2) GetOppositeEigvals (Kptr);