| 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 |
|
|
| 87 |
+ |
|
| 88 |
|
if (rij.le.rrf) then |
| 89 |
+ |
|
| 90 |
|
|
| 91 |
+ |
|
| 92 |
|
if (rij.lt.rt) then |
| 93 |
|
taper = 1.0d0 |
| 94 |
|
dtdr = 0.0d0 |
| 144 |
|
|
| 145 |
|
|
| 146 |
|
#ifdef IS_MPI |
| 147 |
< |
f_Row(1,atom1) = f_Row(1,atom1) - dudx |
| 148 |
< |
f_Row(2,atom1) = f_Row(2,atom1) - dudy |
| 149 |
< |
f_Row(3,atom1) = f_Row(3,atom1) - dudz |
| 147 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
| 148 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
| 149 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
| 150 |
|
|
| 151 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + dudx |
| 152 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + dudy |
| 153 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + dudz |
| 151 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
| 152 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
| 153 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
| 154 |
|
|
| 155 |
|
t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 156 |
|
t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 160 |
|
t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z |
| 161 |
|
t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 162 |
|
#else |
| 163 |
< |
f(1,atom1) = f(1,atom1) - dudx |
| 164 |
< |
f(2,atom1) = f(2,atom1) - dudy |
| 165 |
< |
f(3,atom1) = f(3,atom1) - dudz |
| 163 |
> |
f(1,atom1) = f(1,atom1) + dudx |
| 164 |
> |
f(2,atom1) = f(2,atom1) + dudy |
| 165 |
> |
f(3,atom1) = f(3,atom1) + dudz |
| 166 |
|
|
| 167 |
< |
f(1,atom2) = f(1,atom2) + dudx |
| 168 |
< |
f(2,atom2) = f(2,atom2) + dudy |
| 169 |
< |
f(3,atom2) = f(3,atom2) + dudz |
| 167 |
> |
f(1,atom2) = f(1,atom2) - dudx |
| 168 |
> |
f(2,atom2) = f(2,atom2) - dudy |
| 169 |
> |
f(3,atom2) = f(3,atom2) - dudz |
| 170 |
|
|
| 171 |
|
t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y |
| 172 |
|
t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z |
| 178 |
|
#endif |
| 179 |
|
|
| 180 |
|
if (do_stress) then |
| 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 + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 181 |
> |
|
| 182 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 183 |
> |
|
| 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 |
> |
|
| 201 |
> |
endif |
| 202 |
|
endif |
| 203 |
|
|
| 204 |
|
endif |
