!------------------------------------------------------------------- ! function : vli2 ! ! package : Li3 Potential ! ! Language : Fortran 77 ! ! author : F. Colavecchia (flavioc@lanl.gov) ! ! date : 05/12/02 ! revision : ! ! purpose : wrapper for the sys_ss_pot_3 routine ! ! input : r -> interatomic distance in bohr. ! ! output : vli2 -> li2 potential in a.u. ! !------------------------------------------------------------------- real*8 function vli2(r) implicit none real*8 r,v,sys_ss_pot_3 integer nv logical lsetup data lsetup /.true./ save lsetup nv = 2 ! Triplet potential !nv = 1 ! Singlet potential v = 0d0 if(lsetup) then vli2 = sys_ss_pot_3(r,v,nv,lsetup) lsetup = .false. end if vli2 = sys_ss_pot_3(r,v,nv,lsetup) if(r.eq.0.d0)vli2= 3.062396111034812d0 return end