236 |
|
#endif |
237 |
|
|
238 |
|
if (do_stress) then |
239 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
240 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
241 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
242 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
243 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
244 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
245 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
246 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
247 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
248 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
239 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
240 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
241 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
242 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
243 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
244 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
245 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
246 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
247 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
248 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
249 |
> |
virial_Temp = virial_Temp + & |
250 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
251 |
> |
endif |
252 |
|
endif |
253 |
|
endif |
254 |
|
|