populate_unfragmented_json_data Subroutine

   subroutine populate_unfragmented_json_data(json_data, result)
      !! Populate json_data with basic unfragmented calculation results
      use mqc_json_output_types, only: json_output_data_t, OUTPUT_MODE_UNFRAGMENTED

      type(json_output_data_t), intent(out) :: json_data
      type(calculation_result_t), intent(in) :: result

      json_data%output_mode = OUTPUT_MODE_UNFRAGMENTED
      json_data%total_energy = result%energy%total()
      json_data%has_energy = .true.

      ! Copy gradient if available
      if (result%has_gradient) then
         allocate (json_data%gradient(size(result%gradient, 1), size(result%gradient, 2)))
         json_data%gradient = result%gradient
         json_data%has_gradient = .true.
      end if

      ! Copy dipole if available
      if (result%has_dipole) then
         allocate (json_data%dipole(3))
         json_data%dipole = result%dipole
         json_data%has_dipole = .true.
      end if

      ! Copy Hessian if available
      if (result%has_hessian) then
         allocate (json_data%hessian(size(result%hessian, 1), size(result%hessian, 2)))
         json_data%hessian = result%hessian
         json_data%has_hessian = .true.
      end if

   end subroutine populate_unfragmented_json_data