subroutine surface(v,rij) ! ! $RCSfile: surface.f,v $ $Revision: 1.4 $ ! $Date: 89/08/04 14:22:14 $ ! $State: Stable $ ! !----------------------------------------------------------------------- ! This routine supplies the potential energy surface for the ! reactive scattering codes. ! ! On entering: The array 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/'HO2 DMBE IV PES'/ !----------------------------------------------------------------------- ! Check for correct potential energy surface specification. !----------------------------------------------------------------------- if(PES_Name/=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' stop 'potname' end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- call ho2sur(rij,v) return end