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root/group/trunk/OOPSE/libmdtools/calc_reaction_field.F90
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Comparing trunk/OOPSE/libmdtools/calc_reaction_field.F90 (file contents):
Revision 460 by chuckv, Fri Apr 4 22:22:30 2003 UTC vs.
Revision 621 by gezelter, Wed Jul 16 02:11:02 2003 UTC

# Line 59 | Line 59 | contains
59         if (rij.lt.rt) then
60            taper = 1.0d0
61         else
62 +          write(*,*) 'rf in taper region'
63            taper = (rrf + 2.0d0*rij - 3.0d0*rt)*(rrf-rij)**2/ ((rrf-rt)**3)
64         endif
65        
# Line 183 | Line 184 | contains
184         if (rij.lt.rt) then
185            dtdr = 0.0d0
186         else
187 +          write(*,*) 'rf correct in taper region'
188            dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3)
189         endif
190        
# Line 236 | Line 238 | contains
238   #endif
239        
240         if (do_stress) then          
241 <          tau_Temp(1) = tau_Temp(1) + dudx * d(1)
242 <          tau_Temp(2) = tau_Temp(2) + dudx * d(2)
243 <          tau_Temp(3) = tau_Temp(3) + dudx * d(3)
244 <          tau_Temp(4) = tau_Temp(4) + dudy * d(1)
245 <          tau_Temp(5) = tau_Temp(5) + dudy * d(2)
246 <          tau_Temp(6) = tau_Temp(6) + dudy * d(3)
247 <          tau_Temp(7) = tau_Temp(7) + dudz * d(1)
248 <          tau_Temp(8) = tau_Temp(8) + dudz * d(2)
249 <          tau_Temp(9) = tau_Temp(9) + dudz * d(3)
250 <          virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
241 >          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
242 >
243 >             ! because the d vector is the rj - ri vector, and
244 >             ! because dudx, dudy, and dudz are the
245 >             ! (positive) force on atom i (negative on atom j) we need
246 >             ! a negative sign here:
247 >
248 >             tau_Temp(1) = tau_Temp(1) - d(1) * dudx
249 >             tau_Temp(2) = tau_Temp(2) - d(1) * dudy
250 >             tau_Temp(3) = tau_Temp(3) - d(1) * dudz
251 >             tau_Temp(4) = tau_Temp(4) - d(2) * dudx
252 >             tau_Temp(5) = tau_Temp(5) - d(2) * dudy
253 >             tau_Temp(6) = tau_Temp(6) - d(2) * dudz
254 >             tau_Temp(7) = tau_Temp(7) - d(3) * dudx
255 >             tau_Temp(8) = tau_Temp(8) - d(3) * dudy
256 >             tau_Temp(9) = tau_Temp(9) - d(3) * dudz
257 >             virial_Temp = virial_Temp + &
258 >                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
259 >          endif
260         endif      
261      endif
262      

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