Fixed tests

src/hartree_fock/10.hf.bats

@@ -15,7 +15,7 @@ function run() {
   qp run scf
 #  qp set_frozen_core
   energy="$(ezfio get hartree_fock energy)"
-  eq $energy $2 $thresh
+  eq $2 $energy $thresh
 }
 
 

src/hartree_fock/scf.irp.f

@@ -79,7 +79,7 @@ subroutine run
 
   integer                        :: i_it, i, j, k
 
-  mo_label = 'Near-Canonical'
+  mo_label = 'Orthonormalized'
 
   call Roothaan_Hall_SCF
   call ezfio_set_hartree_fock_energy(SCF_energy)

src/mo_one_e_ints/orthonormalize.irp.f

@@ -3,11 +3,7 @@ subroutine orthonormalize_mos
   integer :: m,p,s,i
   m = size(mo_coef,1)
   p = size(mo_overlap,1)
-  do i=1,4
-    call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
-    call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
-  enddo
-  call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
+  call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff)
   SOFT_TOUCH mo_coef
 end
 

src/scf_utils/roothaan_hall_scf.irp.f

@@ -62,7 +62,7 @@ END_DOC
 
     dim_DIIS = min(dim_DIIS+1,max_dim_DIIS)
 
-    if (scf_algorithm == 'DIIS') then
+    if ( (scf_algorithm == 'DIIS').and.(dabs(Delta_energy_SCF) > 1.d-6) )  then
 
       ! Store Fock and error matrices at each iteration
       do j=1,ao_num
@@ -166,7 +166,7 @@ END_DOC
   if(.not.frozen_orb_scf)then
    call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1), &
       size(Fock_matrix_mo,2),mo_label,1,.true.)
-   call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
+   call restore_symmetry(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-10)
    call orthonormalize_mos
    call save_mos
   endif