| 61 |
|
|
| 62 |
|
end subroutine createMomentMap |
| 63 |
|
|
| 64 |
< |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, & |
| 65 |
< |
u_l, f, t, do_pot, do_stress) |
| 64 |
> |
subroutine do_dipole_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 65 |
> |
pot, u_l, f, t, do_pot) |
| 66 |
|
|
| 67 |
< |
logical :: do_pot, do_stress |
| 67 |
> |
logical :: do_pot |
| 68 |
|
|
| 69 |
|
integer atom1, atom2, me1, me2, id1, id2 |
| 70 |
|
integer :: localError |
| 75 |
|
real(kind=dp) :: sw, vpair, vterm |
| 76 |
|
|
| 77 |
|
real( kind = dp ) :: pot |
| 78 |
< |
real( kind = dp ), dimension(3) :: d |
| 78 |
> |
real( kind = dp ), dimension(3) :: d, fpair |
| 79 |
|
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 80 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 81 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
| 196 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 197 |
|
#endif |
| 198 |
|
|
| 199 |
– |
if (do_stress) then |
| 200 |
– |
|
| 199 |
|
#ifdef IS_MPI |
| 200 |
< |
id1 = tagRow(atom1) |
| 201 |
< |
id2 = tagColumn(atom2) |
| 200 |
> |
id1 = tagRow(atom1) |
| 201 |
> |
id2 = tagColumn(atom2) |
| 202 |
|
#else |
| 203 |
< |
id1 = atom1 |
| 204 |
< |
id2 = atom2 |
| 205 |
< |
#endif |
| 206 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 207 |
< |
|
| 208 |
< |
! because the d vector is the rj - ri vector, and |
| 209 |
< |
! because dudx, dudy, dudz are the (positive) force on |
| 210 |
< |
! atom i (negative on atom j) we need a negative sign here: |
| 211 |
< |
|
| 212 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * dudx |
| 215 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * dudy |
| 216 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * dudz |
| 217 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * dudx |
| 218 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * dudy |
| 219 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * dudz |
| 220 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * dudx |
| 221 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * dudy |
| 222 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * dudz |
| 223 |
< |
|
| 224 |
< |
virial_Temp = virial_Temp + & |
| 225 |
< |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 226 |
< |
|
| 227 |
< |
endif |
| 203 |
> |
id1 = atom1 |
| 204 |
> |
id2 = atom2 |
| 205 |
> |
#endif |
| 206 |
> |
|
| 207 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 208 |
> |
|
| 209 |
> |
fpair(1) = fpair(1) + dudx |
| 210 |
> |
fpair(2) = fpair(2) + dudy |
| 211 |
> |
fpair(3) = fpair(3) + dudz |
| 212 |
> |
|
| 213 |
|
endif |
| 214 |
< |
|
| 214 |
> |
|
| 215 |
|
return |
| 216 |
|
end subroutine do_dipole_pair |
| 217 |
|
|
