get_pairwise_dispersion2_compat Subroutine

public subroutine get_pairwise_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Evaluation of the pairwise representation of the dispersion energy

Type Bound

damping_param

Arguments

Type IntentOptional Attributes Name
class(damping_param), intent(in) :: self

Damping parameters
class(structure_type), intent(in) :: mol

Molecular structure data
real(kind=wp), intent(in) :: trans(:,:)

Lattice points
real(kind=wp), intent(in) :: cutoff

Real space cutoff
real(kind=wp), intent(in) :: rvdw(:,:)

Van-der-Waals radii for damping function
real(kind=wp), intent(in) :: r4r2(:)

Expectation values for r4 over r2 operator
real(kind=wp), intent(in) :: c6(:,:)

C6 coefficients for all atom pairs.
real(kind=wp), intent(inout) :: energy(:,:)

Pairwise representation of the dispersion energy

Source Code

   subroutine get_pairwise_dispersion2_compat(self, mol, trans, cutoff, rvdw, r4r2, c6, &
         & energy)

      !> Damping parameters
      class(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

      !> Van-der-Waals radii for damping function
      real(wp), intent(in) :: rvdw(:, :)

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

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

      !> Pairwise representation of the dispersion energy
      real(wp), intent(inout) :: energy(:, :)

      call self%get_pairwise_dispersion2(mol, trans, cutoff, 0.0_wp, rvdw, r4r2, c6, energy)
   end subroutine get_pairwise_dispersion2_compat