get_coordination_number Subroutine

subroutine get_coordination_number(mol, trans, cutoff, rcov, cn, dcndr, dcndL)

   !> Molecular structure data
   type(structure_type), intent(in) :: mol

   !> Lattice points
   real(wp), intent(in) :: trans(:, :)

   !> Real space cutoff
   real(wp), intent(in) :: cutoff

   !> Covalent radius
   real(wp), intent(in) :: rcov(:)

   !> Error function coordination number.
   real(wp), intent(out) :: cn(:)

   !> Derivative of the CN with respect to the Cartesian coordinates.
   real(wp), intent(out), optional :: dcndr(:, :, :)

   !> Derivative of the CN with respect to strain deformations.
   real(wp), intent(out), optional :: dcndL(:, :, :)

   class(ncoord_type), allocatable :: ncoord
   type(error_type), allocatable :: error

   call new_ncoord(ncoord, mol, cn_count%exp, error, &
      & kcn=default_kcn, cutoff=cutoff, rcov=rcov)
   if(allocated(error)) then
      write(error_unit, '("[Error]:", 1x, a)') error%message
      error stop
   end if

   call ncoord%get_coordination_number(mol, trans, cn, dcndr, dcndL)

end subroutine get_coordination_number