subroutine surface(v,rij) !----------------------------------------------------------------------- ! This routine supplies the potential energy surface for the ! reactive scattering codes. ! ! On entering: The arrary rij contains the internuclear distances ! in units of bohr (NOT mass scaled). ! ! On Exit: The variable v is the value of the potential energy ! surface in Hartree atomic units. ! ! !----------------------------------------------------------------------- USE PES_Module implicit real*8 (a-h,o-z) dimension rij(3) character(LEN=25) potname !----------------------------------------------------------------------- ! The character string potname must contain a string that uniquely ! specifies the potential energy surface to be used. !----------------------------------------------------------------------- data potname/'HeH2+ PES'/ !----------------------------------------------------------------------- ! Check for correct potential energy surface specification. !----------------------------------------------------------------------- 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' write(6,32)'potname=',potname write(6,32)'pesname=',PES_Name 32 format(2x,a25) stop 'potname' end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- v=potntl(rij) return end