get_dispersion3 Subroutine

subroutine get_dispersion3(self, mol, trans, cutoff, r4r2, c6, dc6dcn, dc6dq, &
      & energy, dEdcn, dEdq, gradient, sigma)
   !DEC$ ATTRIBUTES DLLEXPORT :: get_dispersion3

   !> Damping parameters
   class(rational_damping_param), intent(in) :: self

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

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

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

   !> Expectation values for r4 over r2 operator
   real(wp), intent(in) :: r4r2(:)

   !> C6 coefficients for all atom pairs.
   real(wp), intent(in) :: c6(:, :)

   !> Derivative of the C6 w.r.t. the coordination number
   real(wp), intent(in), optional :: dc6dcn(:, :)

   !> Derivative of the C6 w.r.t. the partial charges
   real(wp), intent(in), optional :: dc6dq(:, :)

   !> Dispersion energy
   real(wp), intent(inout) :: energy(:)

   !> Derivative of the energy w.r.t. the coordination number
   real(wp), intent(inout), optional :: dEdcn(:)

   !> Derivative of the energy w.r.t. the partial charges
   real(wp), intent(inout), optional :: dEdq(:)

   !> Dispersion gradient
   real(wp), intent(inout), optional :: gradient(:, :)

   !> Dispersion virial
   real(wp), intent(inout), optional :: sigma(:, :)

   call get_atm_dispersion(mol, trans, cutoff, self%s9, self%a1, self%a2, &
      & self%alp, r4r2, c6, dc6dcn, dc6dq, energy, dEdcn, dEdq, &
      & gradient, sigma)

end subroutine get_dispersion3