get_dispersion3_hessian Subroutine

subroutine get_dispersion3_hessian(self, mol, trans, cutoff, width, r4r2, c6, dc6dcn, &
      & d2c6dcn2, d2c6dcnij, hessian, dEdcn, dEdcndr, dEdcndcn, partition)

   !> 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

   !> Width of smooth cutoff
   real(wp), intent(in) :: width

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

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

   !> Derivatives of the C6 w.r.t. the coordination number
   real(wp), intent(in) :: dc6dcn(:, :), d2c6dcn2(:, :), d2c6dcnij(:, :)

   !> Second derivative of the energy w.r.t. the Cartesian coordinates
   real(wp), intent(inout) :: hessian(:, :)

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

   !> Mixed derivative w.r.t. coordination number and Cartesian coordinates
   real(wp), intent(inout) :: dEdcndr(:, :)

   !> Second derivative w.r.t. the coordination numbers
   real(wp), intent(inout) :: dEdcndcn(:, :)

   !> Work partition of the atom pairs, defaults to the complete work
   type(work_partition), intent(in), optional :: partition

   call get_atm_dispersion_hessian(mol, trans, cutoff, width, self%s9, self%a1, &
      & self%a2, self%alp, r4r2, c6, dc6dcn, d2c6dcn2, d2c6dcnij, hessian, &
      & dEdcn, dEdcndr, dEdcndcn, partition)

end subroutine get_dispersion3_hessian