get_pairwise_dispersion3 Subroutine

public subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

Evaluation of the dispersion energy expression

Type Bound

rational_damping_param

Arguments

Type IntentOptional Attributes Name
class(rational_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(:,:)

Dispersion energy


Source Code

subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, energy)

   !> 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

   !> 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(:, :)

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

   call get_atm_pairwise_dispersion(mol, trans, cutoff, self%s9, rs9, self%alp+2, &
      & rvdw, c6, energy)

end subroutine get_pairwise_dispersion3