--- trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/14 23:06:09 601 +++ trunk/OOPSE/libmdtools/do_Forces.F90 2003/07/15 22:22:41 619 @@ -4,7 +4,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke -!! @version $Id: do_Forces.F90,v 1.19 2003-07-14 23:06:09 gezelter Exp $, $Date: 2003-07-14 23:06:09 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ +!! @version $Id: do_Forces.F90,v 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ module do_Forces use force_globals @@ -185,7 +185,7 @@ contains logical :: update_nlist integer :: i, j, jbeg, jend, jnab integer :: nlist - real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut + real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect real(kind=dp),dimension(3) :: d real(kind=dp) :: rfpot, mu_i, virial integer :: me_i @@ -193,6 +193,7 @@ contains integer :: neighborListSize integer :: listerror, error integer :: localError + !! initialize local variables @@ -208,7 +209,34 @@ contains call getRcut(rcut,rc2=rcutsq) call getRlist(rlist,rlistsq) + rt = getRt() + rrf = getRrf() + dielect = getDielect() + + if( FF_uses_LJ) then + call lj_new_rcut( rcut, localError ) + if ( localError .ne. 0 ) then + error = -1 + return + end if + end if + + if( FF_uses_dipoles ) then + + if( rcut .lt. rrf ) then + rcut = rrf + rlist = rcut + 1.0_dp + rcutsq = rcut * rcut + rlistsq = rlist * rlist + end if + + call initialize_dipole( rrf, rt ) + end if + + if( FF_uses_RF )call initialize_rf( rrf, rt, dielect ) + + call check_initialization(localError) if ( localError .ne. 0 ) then error = -1