Message for S2 eigenvalues

bin/qp_reset

@@ -95,6 +95,7 @@ qp set_file $ezfio
 if [[ $dets -eq 1 ]] ; then
   rm --force -- ${ezfio}/determinants/n_det
   rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
+  rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
 fi
 
 if [[ $mos -eq 1 ]] ; then

src/davidson/diagonalize_ci.irp.f

@@ -163,7 +163,7 @@ END_PROVIDER
          print*,'!!!!!!!!   WARNING  !!!!!!!!!'
          print*,'  Within the ',N_det,'determinants selected'
          print*,'  and the ',N_states_diag,'states requested'
-         print*,'  We did not find any state with S^2 values close to ',expected_s2
+         print*,'  We did not find only states with S^2 values close to ',expected_s2
          print*,'  We will then set the first N_states eigenvectors of the H matrix'
          print*,'  as the CI_eigenvectors'
          print*,'  You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space'
@@ -182,7 +182,7 @@ END_PROVIDER
        call lapack_diag(eigenvalues,eigenvectors,                    &
            H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
        CI_electronic_energy(:) = 0.d0
-       call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,&
+       call u_0_S2_u_0(CI_s2,eigenvectors,N_det,psi_det,N_int,       &
            min(N_det,N_states_diag),size(eigenvectors,1))
        ! Select the "N_states_diag" states of lowest energy
        do j=1,min(N_det,N_states_diag)

src/determinants/determinants.irp.f

@@ -771,7 +771,7 @@ subroutine apply_excitation(det, exc, res, ok, Nint)
       case default
       print *, degree
       print *, "apply ex"
-!      print *,  1.d0/0.d0 ! For traceback
+      print *,  1.d0/0.d0 ! For traceback
       STOP
   end select
   ! END INLINE