--- trunk/OOPSE/libmdtools/calc_reaction_field.F90 2003/07/15 17:10:50 611 +++ trunk/OOPSE/libmdtools/calc_reaction_field.F90 2003/07/16 02:11:02 621 @@ -59,6 +59,7 @@ contains if (rij.lt.rt) then taper = 1.0d0 else + write(*,*) 'rf in taper region' taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3) endif @@ -183,6 +184,7 @@ contains if (rij.lt.rt) then dtdr = 0.0d0 else + write(*,*) 'rf correct in taper region' dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) endif