Eigenvalues are now printed with the correct sign

plugins/Hartree_Fock/damping_SCF.irp.f

@@ -119,7 +119,7 @@ subroutine damping_SCF
   write(output_hartree_fock,'(A4,X,A16, X, A16, X, A16, X, A4 )'), '====','================','================','================', '===='
   write(output_hartree_fock,*)
   
-  call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label)
+  call mo_as_eigvectors_of_mo_matrix(Fock_matrix_mo,size(Fock_matrix_mo,1),size(Fock_matrix_mo,2),mo_label,1)
 
   call write_double(output_hartree_fock, E_min, 'Hartree-Fock energy')
   call ezfio_set_hartree_fock_energy(E_min)

plugins/Hartree_Fock/huckel.irp.f

@@ -13,7 +13,7 @@ subroutine huckel_guess
   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),label)
+                                     size(mo_mono_elec_integral,2),label,1)
   TOUCH mo_coef
 
   c = 0.5d0 * 1.75d0

src/Determinants/density_matrix.irp.f

@@ -185,9 +185,9 @@ subroutine set_natural_mos
  allocate(tmp(size(one_body_dm_mo,1),size(one_body_dm_mo,2)))
 
  ! Negation to have the occupied MOs first after the diagonalization
- tmp = -one_body_dm_mo
+ tmp = one_body_dm_mo
  label = "Natural"
- call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label)
+ call mo_as_eigvectors_of_mo_matrix(tmp,size(tmp,1),size(tmp,2),label,-1)
  deallocate(tmp)
 
 end

src/MOGuess/H_CORE_guess.irp.f

@@ -10,7 +10,7 @@ program H_CORE_guess
   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),label)
+                                     size(mo_mono_elec_integral,2),label,1)
   print *,  'save mos'
   call save_mos
   

src/MOGuess/guess_overlap.irp.f

@@ -7,8 +7,8 @@ program guess_mimi
   mo_coef = ao_ortho_lowdin_coef
   TOUCH mo_coef
   label = "Guess"
-  call mo_as_eigvectors_of_mo_matrix(-ao_overlap,          &
+  call mo_as_eigvectors_of_mo_matrix(ao_overlap,          &
                                      size(ao_overlap,1),  &
-                                     size(ao_overlap,2),label)
+                                     size(ao_overlap,2),label,-1)
   call save_mos
 end

src/MOGuess/h_core_guess_routine.irp.f

@@ -9,7 +9,7 @@ subroutine hcore_guess
   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),label)
+                                     size(mo_mono_elec_integral,2),label,1)
   print *,  'save mos'
   call save_mos
   SOFT_TOUCH mo_coef mo_label

src/MO_Basis/utils.irp.f

@@ -44,13 +44,14 @@ subroutine save_mos_truncated(n)
   
 end
 
-subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
+subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign)
   implicit none
-  integer,intent(in)             :: n,m
+  integer,intent(in)             :: n,m, sign
   character*(64), intent(in)     :: label
   double precision, intent(in)   :: matrix(n,m)
   
-  double precision, allocatable  :: mo_coef_new(:,:), R(:,:),eigvalues(:)
+  integer :: i,j
+  double precision, allocatable  :: mo_coef_new(:,:), R(:,:),eigvalues(:), A(:,:)
   !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: mo_coef_new, R
   
   call write_time(output_mo_basis)
@@ -58,30 +59,48 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label)
     print *, irp_here, ': Error : m/= mo_tot_num'
     stop 1
   endif
-  allocate(R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m))
+  allocate(A(n,m),R(n,m),mo_coef_new(ao_num_align,m),eigvalues(m))
+  if (sign == -1) then
+    do j=1,m
+      do i=1,n
+        A(i,j) = -matrix(i,j)
+      enddo
+    enddo
+  else
+    do j=1,m
+      do i=1,n
+        A(i,j) = matrix(i,j)
+      enddo
+    enddo
+  endif
   mo_coef_new = mo_coef
   
-  call lapack_diag(eigvalues,R,matrix,size(matrix,1),size(matrix,2))
+  call lapack_diag(eigvalues,R,A,n,m)
-  integer :: i
   write (output_mo_basis,'(A)'), 'MOs are now **'//trim(label)//'**'
   write (output_mo_basis,'(A)'), ''
   write (output_mo_basis,'(A)'), 'Eigenvalues'
   write (output_mo_basis,'(A)'), '-----------'
   write (output_mo_basis,'(A)'), ''
   write (output_mo_basis,'(A)'), '======== ================'
-  do i = 1, m
+  if (sign == -1) then
-   write (output_mo_basis,'(I8,X,F16.10)'), i,eigvalues(i)
+    do i=1,m
+      eigvalues(i) = -eigvalues(i)
+    enddo
+  endif
+  do i=1,m
+    write (output_mo_basis,'(I8,X,F16.10)'), i,eigvalues(i)
   enddo
   write (output_mo_basis,'(A)'), '======== ================'
   write (output_mo_basis,'(A)'), ''
   
   call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_new,size(mo_coef_new,1),R,size(R,1),0.d0,mo_coef,size(mo_coef,1))
-  deallocate(mo_coef_new,R,eigvalues)
+  deallocate(A,mo_coef_new,R,eigvalues)
   call write_time(output_mo_basis)
   
   mo_label = label
   SOFT_TOUCH mo_coef mo_label
 end
+
 subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n,m,label)
   implicit none
   integer,intent(in)             :: n,m