SUBROUTINE surfaca(v,rij) USE Numeric_Kinds_Module USE PES_MODULE USE Fileunits_Common_Module ! ! !----------------------------------------------------------------------- ! 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). ! ! PES_Name must contain a CHARACTER string ! of length 20 that properly describes the potential. ! ! On Exit: The variable v is the value of the potential energy ! surface in Hartree atomic units. ! ! !----------------------------------------------------------------------- IMPLICIT NONE REAL(Kind=WP_Kind) v, rij(3),vnene CHARACTER(LEN=25) potname !----------------------------------------------------------------------- ! The CHARACTER string potname must contain a string that uniquely ! specifies the potential energy surface to be used. !----------------------------------------------------------------------- data potname/'Ne2H pairwise PES'/ !----------------------------------------------------------------------- ! Check for correct potential energy surface specification. !----------------------------------------------------------------------- IF(PES_Name/=potname)THEN WRITE(out_unit,*)'The potential energy surface name does not', & ' match the name in the potential energy surface routine.' WRITE(out_unit,*)'***error***: Execution stopped in routine', & ' surface' WRITE(out_unit,*) 'PES_Name=', PES_Name WRITE(out_unit,*) 'potname=', potname STOP 'potname' ENDIF !----------------------------------------------------------------------- ! This CALL to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- ! the following just produces the Ne-Ne potential. v = vnene(rij(1)) ! the following is a special case ! v=0 RETURN END