vdw_buffered_7_14 Subroutine

private subroutine vdw_buffered_7_14(Rij, Rij0, Eij, V)

Compute the dispersion-repulsion energy using the buffered 7-14 potential. Details can be found in ref: 10.1021/jp027815

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


Source Code

    subroutine vdw_buffered_7_14(Rij, Rij0, Eij, V)
        !! Compute the dispersion-repulsion energy using the buffered 7-14 
        !! potential. Details can be found in ref: 10.1021/jp027815
        
        implicit none

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

        real(rp) :: rho
        real(rp), parameter :: delta = 0.07, gam = 0.12
        integer(ip), parameter :: n = 14, m = 7

        rho = Rij / Rij0
        V = V + Eij*((1+delta)/(rho+delta))**(n-m) * ((1+gam)/(rho**m+gam)-2)

    end subroutine vdw_buffered_7_14