SUBROUTINE Surface(v,rij) USE Numeric_Kinds_Module USE FileUnits_Module USE PES_MODULE IMPLICIT NONE !----------------------------------------------------------------------- ! 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). ! ! On Exit: The variable v is the value of the potential energy ! surface in Hartree atomic units. ! ! !----------------------------------------------------------------------- REAL(KIND=WP_Kind) rij(3), v EXTERNAL H3PK CHARACTER(LEN=25) potname !----------------------------------------------------------------------- ! The character string potname must contain a string that uniquely ! specifies the potential energy surface to be used. !----------------------------------------------------------------------- DATA potname/'H3 Porter-Karplus 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,'(1x,2a25)')PES_Name,potname WRITE(Out_Unit,*)'***error***: Execution stopped in ', 'routine surface' STOP "Surface" ENDIF !----------------------------------------------------------------------- ! This call to surfac supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- CALL H3PK(v,rij) RETURN ENDSUBROUTINE Surface