--- trunk/OOPSE/libmdtools/calc_LJ_FF.F90 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/calc_LJ_FF.F90 2004/01/06 18:54:57 900 @@ -2,7 +2,7 @@ !! Corresponds to the force field defined in lj_FF.cpp !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: calc_LJ_FF.F90,v 1.12 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ +!! @version $Id: calc_LJ_FF.F90,v 1.15 2004-01-06 18:54:57 chuckv Exp $, $Date: 2004-01-06 18:54:57 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ module lj use definitions @@ -59,11 +59,11 @@ contains integer, intent(out) :: status integer :: myStatus - if (mix_Policy == 1) then - LJ_Mixing_Policy = 1 + if (mix_Policy == LB_MIXING_RULE) then + LJ_Mixing_Policy = LB_MIXING_RULE else - if (mix_Policy == 2) then - LJ_Mixing_Policy = 2 + if (mix_Policy == EXPLICIT_MIXING_RULE) then + LJ_Mixing_Policy = EXPLICIT_MIXING_RULE else write(*,*) 'Unknown Mixing Policy!' status = -1 @@ -131,6 +131,7 @@ contains rcut6 = LJ_rcut**6 +! This loops through all atypes, even those that don't support LJ forces. do i = 1, nAtypes call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) @@ -192,7 +193,7 @@ contains integer, intent(in) :: atom1, atom2 real( kind = dp ), intent(in) :: rij, r2 real( kind = dp ) :: pot - real( kind = dp ), dimension(3,getNlocal()) :: f + real( kind = dp ), dimension(3,nLocal) :: f real( kind = dp ), intent(in), dimension(3) :: d logical, intent(in) :: do_pot, do_stress