subroutine surface(v,rij) ! ! $RCSfile: surface.f,v $ $Revision: 1.3 $ ! $Date: 89/08/07 09:11:25 $ ! $State: Stable $ ! ! P U R P O S E O F S U B R O U T I N E !----------------------------------------------------------------------- ! 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. ! ! !----------------------------------------------------------------------- ! I N P U T A R G U M E N T S ! v ! rij ! O U T P U T A R G U M E N T S ! <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> USE PES_Module implicit none character(LEN=25) potname real*8 v, rij dimension rij(3) external lifh !----------------------------------------------------------------------- ! The character string potname must contain a string that uniquely ! specifies the potential energy surface to be used. !----------------------------------------------------------------------- data potname/'LiFH Bond Order 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(6,304)' Name read in from input data: ',PES_Name write(6,304)' Name of the potential energy surface routine: ', > potname 304 format(1x,a20) stop 'surface' end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- call lifh(v,rij) return end