hyperfine coupling: stop when wavefunction is closed-shell nwchemgit#788

edoapra · Oct 4, 2023 · 3429a54 · 3429a54
1 parent e22ac2b
commit 3429a54
Showing 1 changed file with 8 additions and 7 deletions.
diff --git a/src/property/prp.F b/src/property/prp.F
@@ -175,6 +175,14 @@ subroutine hnd_propty(rtdb,basis,geom)
 c
 c     ----- atomic spin density -----
 c
+      if(nospin.eq.0.and. (scftype.ne.'UHF')) then  ! only perform for open-shell
+         if (ga_nodeid().eq.0) then
+            write(luout,7000)
+ 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
+     1       /,6x,'wave functions: needs UHF wave function')
+         endif
+         call errquit(' use ODFT input keyword ',0,0)
+      endif
       if(nospin.eq.0.and. (scftype.eq.'UHF')) then  ! only perform for open-shell
        if (.not.do_zora) then
           call hnd_spind(rtdb,basis,geom) ! non-relativistic
@@ -186,13 +194,6 @@ subroutine hnd_propty(rtdb,basis,geom)
         endif
         call hnd_hyperfine_ZORA(rtdb,basis,geom)
        end if
-      else
-         if (ga_nodeid().eq.0) then
-            write(luout,7000)
- 7000 format(/,6x,'Indirect spin-spin coupling not calculated for RHF',
-     1       /,6x,'wave functions: needs UHF wave function')
-         endif
-         call errquit(' use ODFT input keyword ',0,0)
       end if
 c
 c     ----- electrostatic potential -----