| 26 |
|
real(kind=dp), intent(in) :: this_rrf, this_rt |
| 27 |
|
rrf = this_rrf |
| 28 |
|
rt = this_rt |
| 29 |
< |
! pre converts from mu in units of debye to kcal/mol |
| 29 |
> |
|
| 30 |
> |
! pre converts from mu in units of debye to kcal/mol |
| 31 |
|
pre = 14.38362_dp |
| 32 |
|
|
| 33 |
|
dipole_initialized = .true. |
| 49 |
|
|
| 50 |
|
real( kind = dp ) :: pot |
| 51 |
|
real( kind = dp ), dimension(3) :: d |
| 52 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 53 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 54 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: t |
| 52 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 53 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 54 |
> |
real( kind = dp ), dimension(3,nLocal) :: t |
| 55 |
|
|
| 56 |
|
real (kind = dp), dimension(3) :: ul1 |
| 57 |
|
real (kind = dp), dimension(3) :: ul2 |
| 177 |
|
t(3,atom2) = t(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x |
| 178 |
|
#endif |
| 179 |
|
|
| 180 |
+ |
if (do_stress) then |
| 181 |
+ |
|
| 182 |
|
#ifdef IS_MPI |
| 183 |
|
id1 = tagRow(atom1) |
| 184 |
|
id2 = tagColumn(atom2) |
| 185 |
|
#else |
| 186 |
|
id1 = atom1 |
| 187 |
|
id2 = atom2 |
| 188 |
< |
#endif |
| 186 |
< |
if (do_stress) then |
| 187 |
< |
|
| 188 |
> |
#endif |
| 189 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 190 |
|
|
| 191 |
|
! because the d vector is the rj - ri vector, and |
