subroutine surface(v,rij) USE PES_Module ! implicit none !----------------------------------------------------------------------- ! 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. ! ! !----------------------------------------------------------------------- real*8 v REAL*8 rij(3), D11(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/'AguadoPaniagua H3 Surface'/ !----------------------------------------------------------------------- ! 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(6,304)pes_name,potname 304 format(1h ,2a25) write(6,*)'***error***: Execution stopped in ', > 'routine surface' stop end if !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- call H3aguado11(rij(1),rij(2),rij(3),v,D11) return end