!------------------------------------------------------------------- ! 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(KIND=WP_Kind) function vli2(rvalue) USE Numeric_Kinds_Module USE Qstate_Module USE DiatomicPot_MODULE USE Numbers_Module IMPLICIT NONE REAL(KIND=WP_Kind) rvalue, r(1), v(1), sys_ss_pot_3 integer nv, elec_last logical lsetup data lsetup /.true./, elec_last/0/ save lsetup, elec_last r(1)= rvalue IF(elec.ne.elec_last)lsetup=.True. IF(rvalue.gt.1.d+10)vli2=Zero !nv = 2 ! Triplet potential !nv = 1 ! Singlet potential nv=elec+1 v = Zero 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(rvalue.eq.Zero)vli2= 3.062396111034812_WP_Kind return end