| 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 |
> |
|
| 241 |
> |
! because the d vector is the rj - ri vector, and |
| 242 |
> |
! because dudx, dudy, and dudz are the |
| 243 |
> |
! (positive) force on atom i (negative on atom j) we need |
| 244 |
> |
! a negative sign here: |
| 245 |
> |
|
| 246 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 247 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 248 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 249 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 250 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 251 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 252 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 253 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 254 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 255 |
> |
virial_Temp = virial_Temp + & |
| 256 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 257 |
> |
endif |
| 258 |
|
endif |
| 259 |
|
endif |
| 260 |
|
|
