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). ! ! The common /pes/ must contain a character string ! of length 25 that properly describes the potential. ! ! On Exit: The variable v is the value of the potential energy ! surface in Hartree atomic units. ! ! !----------------------------------------------------------------------- USE PES_Module implicit none real*8 v,rij, tmud2 dimension rij(3) external tmud2 character(LEN=25) potname !----------------------------------------------------------------------- ! The character string potname must contain a string that uniquely ! specifies the potential energy surface to be used. !----------------------------------------------------------------------- data potname/'tmud2 pairwise add. '/ !----------------------------------------------------------------------- ! Check for correct potential energy surface specification. !----------------------------------------------------------------------- if(PES_Name.ne.potname)then write(6,304)PES_Name,potname 304 format(1h ,2a25) write(6,*)'***error***: Execution stopped in routine surface' write(6,*)'The potential energy surface name does not match',' the name in the potential energy surface routine.' stop 'surface' end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- v=tmud2(rij) return end