80 |
|
ul2(3) = u_l(3,atom2) |
81 |
|
#endif |
82 |
|
|
83 |
– |
if( atom1 .eq. 2 )then |
84 |
– |
write (0,*) 'ul =', ul1(1), ul1(2), ul1(3) |
85 |
– |
endif |
83 |
|
|
87 |
– |
if( atom2 .eq. 2 )then |
88 |
– |
write (0,*) 'ul =', ul2(1), ul2(2), ul2(3) |
89 |
– |
endif |
90 |
– |
|
91 |
– |
|
84 |
|
call getElementProperty(atypes, me1, "dipole_moment", mu1) |
85 |
|
call getElementProperty(atypes, me2, "dipole_moment", mu2) |
86 |
|
|
175 |
|
#endif |
176 |
|
|
177 |
|
if (do_stress) then |
178 |
< |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
179 |
< |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
180 |
< |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
181 |
< |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
182 |
< |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
183 |
< |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
184 |
< |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
185 |
< |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
186 |
< |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
187 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
178 |
> |
|
179 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
180 |
> |
|
181 |
> |
tau_Temp(1) = tau_Temp(1) + dudx * d(1) |
182 |
> |
tau_Temp(2) = tau_Temp(2) + dudx * d(2) |
183 |
> |
tau_Temp(3) = tau_Temp(3) + dudx * d(3) |
184 |
> |
tau_Temp(4) = tau_Temp(4) + dudy * d(1) |
185 |
> |
tau_Temp(5) = tau_Temp(5) + dudy * d(2) |
186 |
> |
tau_Temp(6) = tau_Temp(6) + dudy * d(3) |
187 |
> |
tau_Temp(7) = tau_Temp(7) + dudz * d(1) |
188 |
> |
tau_Temp(8) = tau_Temp(8) + dudz * d(2) |
189 |
> |
tau_Temp(9) = tau_Temp(9) + dudz * d(3) |
190 |
> |
virial_Temp = virial_Temp + & |
191 |
> |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
192 |
> |
|
193 |
> |
endif |
194 |
|
endif |
195 |
|
|
196 |
|
endif |