new_erf_ncoord Subroutine

   subroutine new_erf_ncoord(self, mol, kcn, cutoff, rcov, cut, norm_exp)
      !> Coordination number container
      type(erf_ncoord_type), intent(out) :: self
      !> Molecular structure data
      type(structure_type), intent(in) :: mol
      !> Steepness of counting function
      real(wp), optional :: kcn
      !> Real space cutoff
      real(wp), intent(in), optional :: cutoff
      !> Covalent radii
      real(wp), intent(in), optional :: rcov(:)
      !> Cutoff for the maximum coordination number
      real(wp), intent(in), optional :: cut
      !> Exponent of the distance normalization
      real(wp), intent(in), optional :: norm_exp

      if(present(kcn)) then
         self%kcn = kcn
      else
         self%kcn = default_kcn
      end if

      if (present(cutoff)) then
         self%cutoff = cutoff
      else
         self%cutoff = default_cutoff
      end if

      allocate(self%rcov(mol%nid))
      if (present(rcov)) then
         self%rcov(:) = rcov
      else
         self%rcov(:) = get_covalent_rad(mol%num)
      end if

      self%directed_factor = 1.0_wp

      if (present(cut)) then
         self%cut = cut
      else
         ! Negative value deactivates the cutoff
         self%cut = -1.0_wp
      end if

      if (present(norm_exp)) then
         self%norm_exp = norm_exp
      else
         self%norm_exp = default_norm_exp
      end if

   end subroutine new_erf_ncoord