New version of FOBOCI

plugins/FOBOCI/density_matrix.irp.f

@@ -17,6 +17,7 @@
    integer :: degree_respect_to_HF_l,index_ref_generators_restart
    double precision :: inv_coef_ref_generators_restart
    integer :: i
+   print*, 'providing the one_body_dm_mo_alpha_generators_restart'
 
    do i = 1, N_det_generators_restart
     ! Find the reference determinant for intermediate normalization

plugins/FOBOCI/fobo_scf.irp.f

@@ -26,7 +26,8 @@ subroutine routine_fobo_scf
  print*,''
  character*(64) :: label
  label = "Natural"
- do i = 1, 1
+ do i = 1, 10
+  call initialize_mo_coef_begin_iteration
   print*,'*******************************************************************************'
   print*,'*******************************************************************************'
   print*,'FOBO-SCF Iteration ',i
@@ -52,8 +53,10 @@ subroutine routine_fobo_scf
   endif
   call FOBOCI_lmct_mlct_old_thr(i)
   call save_osoci_natural_mos
-! call damping_SCF
+  call damping_SCF
   call diag_inactive_virt_and_update_mos
+  call reorder_active_orb
+  call save_mos
   call clear_mo_map
   call provide_properties
  enddo

plugins/FOBOCI/foboci_lmct_mlct_threshold_old.irp.f

@@ -40,6 +40,7 @@ subroutine FOBOCI_lmct_mlct_old_thr(iter)
  logical :: lmct
  double precision, allocatable :: psi_singles_coef(:,:)
  logical :: exit_loop
+ call update_generators_restart_coef
  allocate( zero_bitmask(N_int,2) )
   do i = 1, n_inact_orb
    lmct = .True.

plugins/FOBOCI/generators_restart_save.irp.f

@@ -74,3 +74,18 @@ END_PROVIDER
 &BEGIN_PROVIDER [ double precision, psi_coef_generators, (10000,N_states) ]
 
 END_PROVIDER
+
+subroutine update_generators_restart_coef
+ implicit none 
+ call set_generators_to_generators_restart
+ call set_psi_det_to_generators
+ call diagonalize_CI
+ integer :: i,j,k,l
+ do i = 1, N_det_generators_restart
+   do j = 1, N_states
+    psi_coef_generators_restart(i,j) = psi_coef(i,j)
+   enddo
+ enddo
+ soft_touch psi_coef_generators_restart
+ provide one_body_dm_mo_alpha_generators_restart
+end

plugins/FOBOCI/routines_foboci.irp.f

@@ -329,6 +329,10 @@ end
 
 subroutine initialize_density_matrix_osoci
  implicit none
+ call set_generators_to_generators_restart
+ call set_psi_det_to_generators
+ call diagonalize_CI
+ 
  one_body_dm_mo_alpha_osoci = one_body_dm_mo_alpha_generators_restart
  one_body_dm_mo_beta_osoci  = one_body_dm_mo_beta_generators_restart
  integer :: i