get_pairwise_dispersion3_compat Subroutine

public subroutine get_pairwise_dispersion3_compat(self, mol, trans, cutoff, 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) :: 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_dispersion3_compat(self, mol, trans, cutoff, 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

   !> 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_dispersion3(mol, trans, cutoff, 0.0_wp, r4r2, c6, energy)
end subroutine get_pairwise_dispersion3_compat