| 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 |
