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 |