new_dexp_ncoord Subroutine

subroutine new_dexp_ncoord(self, mol, cutoff, rcov, cut)
   !> Coordination number container
   type(dexp_ncoord_type), intent(out) :: self
   !> Molecular structure data
   type(structure_type), intent(in) :: mol
   !> 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

   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

end subroutine new_dexp_ncoord