Fix issue with orbital rotations.

RMGDFT · Jan 25, 2023 · e3a1e9f · e3a1e9f
1 parent 5b18fcd
commit e3a1e9f
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/RMG/Common/Scf.cpp b/RMG/Common/Scf.cpp
@@ -408,6 +408,11 @@ template <typename OrbitalType> 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);