| 353 |
|
|
| 354 |
|
if (do_stress) then |
| 355 |
|
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 356 |
< |
tau_Temp(1) = tau_Temp(1) + dUdx * d(1) |
| 357 |
< |
tau_Temp(2) = tau_Temp(2) + dUdx * d(2) |
| 358 |
< |
tau_Temp(3) = tau_Temp(3) + dUdx * d(3) |
| 359 |
< |
tau_Temp(4) = tau_Temp(4) + dUdy * d(1) |
| 360 |
< |
tau_Temp(5) = tau_Temp(5) + dUdy * d(2) |
| 361 |
< |
tau_Temp(6) = tau_Temp(6) + dUdy * d(3) |
| 362 |
< |
tau_Temp(7) = tau_Temp(7) + dUdz * d(1) |
| 363 |
< |
tau_Temp(8) = tau_Temp(8) + dUdz * d(2) |
| 364 |
< |
tau_Temp(9) = tau_Temp(9) + dUdz * d(3) |
| 356 |
> |
|
| 357 |
> |
! because the d vector is the rj - ri vector, and |
| 358 |
> |
! because dUdx, dUdy, dUdz are the force on atom i, we need a |
| 359 |
> |
! negative sign here: |
| 360 |
> |
|
| 361 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dUdx |
| 362 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dUdy |
| 363 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dUdz |
| 364 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dUdx |
| 365 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dUdy |
| 366 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dUdz |
| 367 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dUdx |
| 368 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dUdy |
| 369 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dUdz |
| 370 |
> |
|
| 371 |
|
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 372 |
|
endif |
| 373 |
|
endif |
