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root/group/trunk/OOPSE/libmdtools/calc_dipole_dipole.F90
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Comparing trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 (file contents):
Revision 469 by mmeineke, Mon Apr 7 20:06:31 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 149 | Line 149 | contains
149        
150  
151   #ifdef IS_MPI
152 <       f_Row(1,atom1) = f_Row(1,atom1) - dudx
153 <       f_Row(2,atom1) = f_Row(2,atom1) - dudy
154 <       f_Row(3,atom1) = f_Row(3,atom1) - dudz
152 >       f_Row(1,atom1) = f_Row(1,atom1) + dudx
153 >       f_Row(2,atom1) = f_Row(2,atom1) + dudy
154 >       f_Row(3,atom1) = f_Row(3,atom1) + dudz
155  
156 <       f_Col(1,atom2) = f_Col(1,atom2) + dudx
157 <       f_Col(2,atom2) = f_Col(2,atom2) + dudy
158 <       f_Col(3,atom2) = f_Col(3,atom2) + dudz
156 >       f_Col(1,atom2) = f_Col(1,atom2) - dudx
157 >       f_Col(2,atom2) = f_Col(2,atom2) - dudy
158 >       f_Col(3,atom2) = f_Col(3,atom2) - dudz
159        
160         t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
161         t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
# Line 165 | Line 165 | contains
165         t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
166         t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
167   #else
168 <       f(1,atom1) = f(1,atom1) - dudx
169 <       f(2,atom1) = f(2,atom1) - dudy
170 <       f(3,atom1) = f(3,atom1) - dudz
168 >       f(1,atom1) = f(1,atom1) + dudx
169 >       f(2,atom1) = f(2,atom1) + dudy
170 >       f(3,atom1) = f(3,atom1) + dudz
171        
172 <       f(1,atom2) = f(1,atom2) + dudx
173 <       f(2,atom2) = f(2,atom2) + dudy
174 <       f(3,atom2) = f(3,atom2) + dudz
172 >       f(1,atom2) = f(1,atom2) - dudx
173 >       f(2,atom2) = f(2,atom2) - dudy
174 >       f(3,atom2) = f(3,atom2) - dudz
175        
176         t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
177         t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
# Line 183 | Line 183 | contains
183   #endif
184        
185         if (do_stress) then          
186 <          tau_Temp(1) = tau_Temp(1) + dudx * d(1)
187 <          tau_Temp(2) = tau_Temp(2) + dudx * d(2)
188 <          tau_Temp(3) = tau_Temp(3) + dudx * d(3)
189 <          tau_Temp(4) = tau_Temp(4) + dudy * d(1)
190 <          tau_Temp(5) = tau_Temp(5) + dudy * d(2)
191 <          tau_Temp(6) = tau_Temp(6) + dudy * d(3)
192 <          tau_Temp(7) = tau_Temp(7) + dudz * d(1)
193 <          tau_Temp(8) = tau_Temp(8) + dudz * d(2)
194 <          tau_Temp(9) = tau_Temp(9) + dudz * d(3)
195 <          virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
186 >
187 >          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
188 >
189 >             tau_Temp(1) = tau_Temp(1) + dudx * d(1)
190 >             tau_Temp(2) = tau_Temp(2) + dudx * d(2)
191 >             tau_Temp(3) = tau_Temp(3) + dudx * d(3)
192 >             tau_Temp(4) = tau_Temp(4) + dudy * d(1)
193 >             tau_Temp(5) = tau_Temp(5) + dudy * d(2)
194 >             tau_Temp(6) = tau_Temp(6) + dudy * d(3)
195 >             tau_Temp(7) = tau_Temp(7) + dudz * d(1)
196 >             tau_Temp(8) = tau_Temp(8) + dudz * d(2)
197 >             tau_Temp(9) = tau_Temp(9) + dudz * d(3)
198 >             virial_Temp = virial_Temp + &
199 >                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
200 >
201 >          endif          
202         endif
203        
204      endif

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