| 61 |
|
|
| 62 |
|
integer, intent(in) :: atom1, atom2 |
| 63 |
|
real (kind = dp), intent(in) :: rij |
| 64 |
< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
| 64 |
> |
real (kind = dp), dimension(3,nLocal) :: u_l |
| 65 |
|
|
| 66 |
|
integer :: me1, me2 |
| 67 |
|
real (kind = dp) :: taper, mu1, mu2 |
| 134 |
|
|
| 135 |
|
integer, intent(in) :: atom1 |
| 136 |
|
real(kind=dp), intent(in) :: mu1 |
| 137 |
< |
real(kind=dp), dimension(3,getNlocal()) :: u_l |
| 137 |
> |
real(kind=dp), dimension(3,nLocal) :: u_l |
| 138 |
|
|
| 139 |
|
!! should work for both MPI and non-MPI version since this is not pairwise. |
| 140 |
|
rf(1,atom1) = rf(1,atom1) + u_l(1,atom1)*mu1 |
| 150 |
|
real (kind=dp), intent(in) :: mu1 |
| 151 |
|
real (kind=dp), intent(inout) :: rfpot |
| 152 |
|
logical, intent(in) :: do_pot |
| 153 |
< |
real (kind = dp), dimension(3,getNlocal()) :: u_l |
| 154 |
< |
real (kind = dp), dimension(3,getNlocal()) :: t |
| 153 |
> |
real (kind = dp), dimension(3,nLocal) :: u_l |
| 154 |
> |
real (kind = dp), dimension(3,nLocal) :: t |
| 155 |
|
|
| 156 |
|
if (.not.rf_initialized) then |
| 157 |
|
write(default_error,*) 'Reaction field not initialized!' |
| 182 |
|
integer, intent(in) :: atom1, atom2 |
| 183 |
|
real(kind=dp), dimension(3), intent(in) :: d |
| 184 |
|
real(kind=dp), intent(in) :: rij |
| 185 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 186 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 185 |
> |
real( kind = dp ), dimension(3,nLocal) :: u_l |
| 186 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 187 |
|
logical, intent(in) :: do_stress |
| 188 |
|
|
| 189 |
|
real (kind = dp), dimension(3) :: ul1 |
| 190 |
|
real (kind = dp), dimension(3) :: ul2 |
| 191 |
|
real (kind = dp) :: dtdr |
| 192 |
|
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
| 193 |
< |
integer :: me1, me2 |
| 193 |
> |
integer :: me1, me2, id1, id2 |
| 194 |
|
real (kind = dp) :: mu1, mu2 |
| 195 |
|
|
| 196 |
|
if (.not.rf_initialized) then |
| 257 |
|
#endif |
| 258 |
|
|
| 259 |
|
if (do_stress) then |
| 260 |
– |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 260 |
|
|
| 261 |
+ |
#ifdef IS_MPI |
| 262 |
+ |
id1 = tagRow(atom1) |
| 263 |
+ |
id2 = tagColumn(atom2) |
| 264 |
+ |
#else |
| 265 |
+ |
id1 = atom1 |
| 266 |
+ |
id2 = atom2 |
| 267 |
+ |
#endif |
| 268 |
+ |
|
| 269 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 270 |
+ |
|
| 271 |
|
! because the d vector is the rj - ri vector, and |
| 272 |
|
! because dudx, dudy, and dudz are the |
| 273 |
|
! (positive) force on atom i (negative on atom j) we need |
