subroutine surfaca(v,rij) use pes_module c c c----------------------------------------------------------------------- c This routine supplies the potential energy surface for the c reactive scattering codes. c c On entering: The array rij contains the internuclear distances c in units of bohr (NOT mass scaled). c c pesname must contain a character string c of length 20 that properly describes the potential. c c On Exit: The variable v is the value of the potential energy c surface in Hartree atomic units. c c c----------------------------------------------------------------------- implicit none real*8 v, rij(3),vnene character(len=25) potname c----------------------------------------------------------------------- c Check for correct potential energy surface specification. c----------------------------------------------------------------------- if(pesname.ne.potname)then write(*,*)'The potential energy surface name does not', > ' match the name in the potential energy surface routine.' write(*,*)'***error***: Execution stopped in routine', > ' surface' write(*,*) 'pesname=', pesname write(*,*) 'potname=', potname stop 'surfaca' end if c----------------------------------------------------------------------- c This call to surfac supplies the potential energy surface c for the particular system of interest. c----------------------------------------------------------------------- c the following just produces the Ne-Ne potential. v = vnene(rij(1)) c the following is a special case c v=0 return end