*dk surface subroutine surface(v,rij) c c $RCSfile: surface.f,v $ $Revision: 1.4 $ c $Date: 89/08/04 14:22:14 $ c $State: Stable $ c c----------------------------------------------------------------------- c This routine supplies the potential energy surface for the c reactive scattering codes. c c On entering: The array rij contains the internuclear distances c in units of bohr (NOT mass scaled). c c The common /pes/ must contain a character string c of length 20 that properly describes the potential. c c On Exit: The variable v is the value of the potential energy c surface in Hartree atomic units. c c c----------------------------------------------------------------------- USE pes_MODULE implicit real*8 (a-h,o-z) dimension rij(3) character*20 potname c pesname A unique name for the potential energy surface being used. c----------------------------------------------------------------------- ! character*25 pesname ! common /pes/ pesname c----------------------------------------------------------------------- c The character string potname must contain a string that uniquely c specifies the potential energy surface to be used. c----------------------------------------------------------------------- data potname/'LI3 INTER PES'/ c----------------------------------------------------------------------- c Check for correct potential energy surface specification. c----------------------------------------------------------------------- if(pes_name.ne.potname)then write(6,*)'The potential energy surface name does not match', > ' the name in the potential energy surface routine.' write(6,*)'***error***: Execution stopped in routine surface' print *,'pes_name=',pes_name,'potname=',potname stop 'potname' end if c----------------------------------------------------------------------- c This call to surfac supplies the potential energy surface c for the particular system of interest. c----------------------------------------------------------------------- call vli3(rij,v) return end