diff --git a/src/nwdft/scf_dft/dft_densm.F b/src/nwdft/scf_dft/dft_densm.F index 56c94a9946..a6ec43e22c 100644 --- a/src/nwdft/scf_dft/dft_densm.F +++ b/src/nwdft/scf_dft/dft_densm.F @@ -71,6 +71,8 @@ c preliminaries me=ga_nodeid() nproc=ga_nnodes() rhfuhf=2d0 + nocsave(1)=-1 + nocsave(2)=-2 if(ipol.eq.2) rhfuhf=1d0 c c check degener @@ -123,15 +125,13 @@ c c c fon c - if(nocinit.eq.1) then - if(fon) then - anoc(1)=ncore_fon(1)+nel_fon(1) - anoc(2)=ncore_fon(2)+nel_fon(2) - else - anoc(1)=noc(1) - anoc(2)=noc(2) - endif + if(fon.and.nocinit.eq.1) then + anoc(1)=ncore_fon(1)+nel_fon(1) + anoc(2)=ncore_fon(2)+nel_fon(2) nocinit=0 + else + anoc(1)=noc(1) + anoc(2)=noc(2) endif new_ntotel=rhfuhf*(anoc(1)+anoc(2)) c