QuantumPackage/plugins/local/tc_progs/save_tc_bi_ortho_nat.irp.f

! ---

program tc_natorb_bi_ortho

  BEGIN_DOC
  ! TODO : Put the documentation of the program here
  END_DOC

  implicit none

  print *, 'Hello world'

  my_grid_becke = .True.
  PROVIDE tc_grid1_a tc_grid1_r
  my_n_pt_r_grid = tc_grid1_r
  my_n_pt_a_grid = tc_grid1_a
  touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid

  if(tc_integ_type .eq. "numeric") then
    my_extra_grid_becke  = .True.
    PROVIDE tc_grid2_a tc_grid2_r
    my_n_pt_r_extra_grid = tc_grid2_r
    my_n_pt_a_extra_grid = tc_grid2_a
    touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid

    call write_int(6, my_n_pt_r_extra_grid, 'radial  internal grid over')
    call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
  endif



  read_wf = .True.
  touch read_wf

  logical :: good_angles
  call print_energy_and_mos(good_angles)
  call save_tc_natorb()
  call print_angles_tc()
  !call minimize_tc_orb_angles()

end

! ---
 
subroutine save_tc_natorb()

  implicit none

  print*,'Saving the natorbs '

  provide natorb_tc_leigvec_ao natorb_tc_reigvec_ao
  mo_l_coef = natorb_tc_leigvec_ao 
  mo_r_coef = natorb_tc_reigvec_ao 
  touch mo_l_coef mo_r_coef 

  call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
  call ezfio_set_bi_ortho_mos_mo_r_coef(mo_r_coef)
  call save_ref_determinant_nstates_1()
  call ezfio_set_determinants_read_wf(.False.)

end

! ---
 
subroutine save_ref_determinant_nstates_1()

   use bitmasks
   implicit none
   double precision :: buffer(1,N_states)

   buffer = 0.d0
   buffer(1,1) = 1.d0
   call save_wavefunction_general(1, 1, ref_bitmask, 1, buffer)

end