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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 486 by mmeineke, Thu Apr 10 16:22:00 2003 UTC

# Line 80 | Line 80 | contains
80      ul2(3) = u_l(3,atom2)
81   #endif
82  
83 –    if( atom1 .eq. 2 )then
84 –       write (0,*) 'ul =', ul1(1), ul1(2), ul1(3)
85 –    endif
83  
87 –    if( atom2 .eq. 2 )then
88 –       write (0,*) 'ul =', ul2(1), ul2(2), ul2(3)
89 –    endif
90 –
91 –
84      call getElementProperty(atypes, me1, "dipole_moment", mu1)
85      call getElementProperty(atypes, me2, "dipole_moment", mu2)
86  
# Line 149 | Line 141 | contains
141        
142  
143   #ifdef IS_MPI
144 <       f_Row(1,atom1) = f_Row(1,atom1) - dudx
145 <       f_Row(2,atom1) = f_Row(2,atom1) - dudy
146 <       f_Row(3,atom1) = f_Row(3,atom1) - dudz
144 >       f_Row(1,atom1) = f_Row(1,atom1) + dudx
145 >       f_Row(2,atom1) = f_Row(2,atom1) + dudy
146 >       f_Row(3,atom1) = f_Row(3,atom1) + dudz
147  
148 <       f_Col(1,atom2) = f_Col(1,atom2) + dudx
149 <       f_Col(2,atom2) = f_Col(2,atom2) + dudy
150 <       f_Col(3,atom2) = f_Col(3,atom2) + dudz
148 >       f_Col(1,atom2) = f_Col(1,atom2) - dudx
149 >       f_Col(2,atom2) = f_Col(2,atom2) - dudy
150 >       f_Col(3,atom2) = f_Col(3,atom2) - dudz
151        
152         t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
153         t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
# Line 165 | Line 157 | contains
157         t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z
158         t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x
159   #else
160 <       f(1,atom1) = f(1,atom1) - dudx
161 <       f(2,atom1) = f(2,atom1) - dudy
162 <       f(3,atom1) = f(3,atom1) - dudz
160 >       f(1,atom1) = f(1,atom1) + dudx
161 >       f(2,atom1) = f(2,atom1) + dudy
162 >       f(3,atom1) = f(3,atom1) + dudz
163        
164 <       f(1,atom2) = f(1,atom2) + dudx
165 <       f(2,atom2) = f(2,atom2) + dudy
166 <       f(3,atom2) = f(3,atom2) + dudz
164 >       f(1,atom2) = f(1,atom2) - dudx
165 >       f(2,atom2) = f(2,atom2) - dudy
166 >       f(3,atom2) = f(3,atom2) - dudz
167        
168         t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y
169         t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z
# Line 183 | Line 175 | contains
175   #endif
176        
177         if (do_stress) then          
178 <          tau_Temp(1) = tau_Temp(1) + dudx * d(1)
179 <          tau_Temp(2) = tau_Temp(2) + dudx * d(2)
180 <          tau_Temp(3) = tau_Temp(3) + dudx * d(3)
181 <          tau_Temp(4) = tau_Temp(4) + dudy * d(1)
182 <          tau_Temp(5) = tau_Temp(5) + dudy * d(2)
183 <          tau_Temp(6) = tau_Temp(6) + dudy * d(3)
184 <          tau_Temp(7) = tau_Temp(7) + dudz * d(1)
185 <          tau_Temp(8) = tau_Temp(8) + dudz * d(2)
186 <          tau_Temp(9) = tau_Temp(9) + dudz * d(3)
187 <          virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
178 >
179 >          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
180 >
181 >             tau_Temp(1) = tau_Temp(1) + dudx * d(1)
182 >             tau_Temp(2) = tau_Temp(2) + dudx * d(2)
183 >             tau_Temp(3) = tau_Temp(3) + dudx * d(3)
184 >             tau_Temp(4) = tau_Temp(4) + dudy * d(1)
185 >             tau_Temp(5) = tau_Temp(5) + dudy * d(2)
186 >             tau_Temp(6) = tau_Temp(6) + dudy * d(3)
187 >             tau_Temp(7) = tau_Temp(7) + dudz * d(1)
188 >             tau_Temp(8) = tau_Temp(8) + dudz * d(2)
189 >             tau_Temp(9) = tau_Temp(9) + dudz * d(3)
190 >             virial_Temp = virial_Temp + &
191 >                  (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
192 >
193 >          endif          
194         endif
195        
196      endif

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