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 none real*8 rij, v external ElectronH 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/'h-pos'/ !----------------------------------------------------------------------- ! 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,*)'pesname=',PES_Name,' potname=',potname stop 'surface' end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- call ElectronH(v,rij) return end