vdw_lennard_jones Subroutine

private subroutine vdw_lennard_jones(Rij, Rij0, Eij, V)

Arguments

Type IntentOptional Attributes Name
real(kind=rp), intent(in) :: Rij
real(kind=rp), intent(in) :: Rij0
real(kind=rp), intent(in) :: Eij
real(kind=rp), intent(inout) :: V

Contents

Source Code

vdw_lennard_jones

Source Code

    subroutine vdw_lennard_jones(Rij, Rij0, Eij, V)
        implicit none

        real(rp), intent(in) :: Rij
        real(rp), intent(in) :: Rij0
        real(rp), intent(in) :: Eij
        real(rp), intent(inout) :: V

        real(rp) :: sigma_ov_r

        sigma_ov_r = Rij0 / Rij
        V = V + Eij*(sigma_ov_r**12 - 2_rp*sigma_ov_r**6)

    end subroutine vdw_lennard_jones