84 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
85 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
86 |
|
|
87 |
+ |
|
88 |
|
if (rij.le.rrf) then |
89 |
+ |
|
90 |
|
|
91 |
+ |
|
92 |
|
if (rij.lt.rt) then |
93 |
|
taper = 1.0d0 |
94 |
|
dtdr = 0.0d0 |
181 |
|
|
182 |
|
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
183 |
|
|
184 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
185 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
186 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
187 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
188 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
189 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
190 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
191 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
192 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
184 |
> |
! because the d vector is the rj - ri vector, and |
185 |
> |
! because dudx, dudy, dudz are the (positive) force on |
186 |
> |
! atom i (negative on atom j) we need a negative sign here: |
187 |
> |
|
188 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
189 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
190 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
191 |
> |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
192 |
> |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
193 |
> |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
194 |
> |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
195 |
> |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
196 |
> |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
197 |
> |
|
198 |
|
virial_Temp = virial_Temp + & |
199 |
|
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
200 |
|
|