| 47 |
|
end subroutine set_gb_pair_params |
| 48 |
|
|
| 49 |
|
|
| 50 |
< |
subroutine do_gb_pair(atom1, atom2, d, r, r2, u_l, pot, f, t, & |
| 50 |
> |
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, pot, u_l, f, t, & |
| 51 |
|
do_pot, do_stress) |
| 52 |
|
|
| 53 |
|
integer, intent(in) :: atom1, atom2 |
| 54 |
|
integer :: id1, id2 |
| 55 |
|
real (kind=dp), intent(inout) :: r, r2 |
| 56 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 57 |
< |
real (kind=dp) :: pot |
| 57 |
> |
real (kind=dp) :: pot, sw, vpair |
| 58 |
|
real (kind=dp), dimension(3,nLocal) :: u_l |
| 59 |
|
real (kind=dp), dimension(3,nLocal) :: f |
| 60 |
|
real (kind=dp), dimension(3,nLocal) :: t |
| 390 |
|
pot = pot + 4.0*eps*R126 |
| 391 |
|
#endif |
| 392 |
|
endif |
| 393 |
+ |
|
| 394 |
+ |
vpair = vpair + 4.0*eps*R126 |
| 395 |
|
|
| 396 |
|
return |
| 397 |
|
end subroutine do_gb_pair |
