SUBROUTINE surface(v,rij) USE Numeric_Kinds_Module USE FileUnits_Module USE PES_Module IMPLICIT NONE REAL(KIND=WP_Kind):: rij(3), v CHARACTER(LEN=25), PARAMETER:: potname='LI3 FULL PES ' !----------------------------------------------------------------------- ! 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. ! ! The character string potname must contain a string that uniquely ! specifies the potential energy surface to be used. ! ! Check for correct potential energy surface specification. !----------------------------------------------------------------------- IF(TRIM(PES_Name(1:LEN(TRIM(PES_Name)))).ne.potname(1:LEN(TRIM(potname))))THEN WRITE(Out_Unit,*)'The potential energy surface name does not match with the input data.' WRITE(Out_Unit,*)'PES_Name=',PES_Name,'potname=',potname WRITE(Out_Unit,*)'***error***: Execution stopped in routine surface' WRITE(Msg_Unit,*)'The potential energy surface name does not match with the input data.' WRITE(Msg_Unit,*)'PES_Name=',PES_Name,'potname=',potname WRITE(Msg_Unit,*)'***error***: Execution stopped in routine surface' STOP 'potname' ENDIF !----------------------------------------------------------------------- ! This call to vli3 supplies the potential energy surface ! for the particular system of interest. !----------------------------------------------------------------------- CALL vli3(rij,v) RETURN END SUBROUTINE surface