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root/group/trunk/OOPSE/libmdtools/f_verlet_constrained.F90
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Comparing trunk/OOPSE/libmdtools/f_verlet_constrained.F90 (file contents):
Revision 389 by mmeineke, Mon Mar 24 15:26:05 2003 UTC vs.
Revision 505 by mmeineke, Fri Apr 25 02:00:11 2003 UTC

# Line 49 | Line 49 | subroutine v_constrain_a(dt,natoms,mass,rx,ry,rz, &
49    double precision pxab, pyab, pzab, pabsq, rabsq, diffsq
50    double precision rxab, ryab, rzab, rpab, gab
51    double precision dx, dy, dz, rma, rmb
52 +  double precision prSqr, rpabSqr;
53    integer a, b, it, maxit
54    parameter (rptol = 1.0d-6, tol = 1.0d-6 )
55    parameter ( maxit = 100 )
# Line 58 | Line 59 | subroutine v_constrain_a(dt,natoms,mass,rx,ry,rz, &
59    double precision e_convert
60    parameter ( e_convert = 4.184d-4 )
61    
62 <
62 >
63    DT2   = DT / 2.0d0
64    DTSQ2 = DT * DT2
65    
# Line 127 | Line 128 | subroutine v_constrain_a(dt,natoms,mass,rx,ry,rz, &
128  
129                rpab = rxab * pxab + ryab * pyab + rzab * pzab
130                
131 <              if( dabs(rpab) .lt. ( rabsq * rptol ) ) then
131 >              rpabSqr = rpab * rpab
132 >              prSqr = - diffsq
133 >
134 >              if( rpabSqr .lt. ( rabsq * prSqr )) then
135                   write (*, '('' Constraint Failure '')' )
136 <                 write (*,*) a-1, b-1,rpab, rabsq * rptol
136 >                 write (*,*) a-1, b-1,rpabSqr, rabsq * prSqr
137                   stop
138                end if
139                
# Line 194 | Line 198 | subroutine v_constrain_a(dt,natoms,mass,rx,ry,rz, &
198    enddo
199    
200    
197 –  
201    RETURN
202   end subroutine v_constrain_a
203  

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