Repaired SCF

src/Hartree_Fock/SCF.irp.f

@@ -15,6 +15,7 @@ subroutine create_guess
   call ezfio_has_mo_basis_mo_coef(exists)
   if (.not.exists) then
     mo_coef = ao_ortho_lowdin_coef
+    TOUCH mo_coef
     mo_label = 'Guess'
     call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
     SOFT_TOUCH mo_coef mo_label
@@ -38,6 +39,7 @@ subroutine run
   thresh_SCF = 1.d-10
   call damping_SCF
   mo_label = "Canonical"
+  call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
   TOUCH mo_label mo_coef
   call save_mos
   

src/MOs/mos.irp.f

@@ -221,7 +221,7 @@ subroutine mix_mo_jk(j,k)
  END_DOC
  double precision :: array_tmp(ao_num,2),dsqrt_2
  if(j==k)then
-  print*,'Youwant to mix two orbitals that are the same !'
+  print*,'You want to mix two orbitals that are the same !'
   print*,'It does not make sense ... '
   print*,'Stopping ...'
   stop

src/MOs/utils.irp.f

@@ -39,9 +39,6 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
   mo_coef_new = mo_coef
   
   call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
-  do i = 1, mo_tot_num
-   print*,R(i,4)
-  enddo
   integer :: i
   write (output_mos,'(A)'), 'MOs are now **'//trim(label)//'**'
   write (output_mos,'(A)'), ''