| 522 |
|
return |
| 523 |
|
end subroutine do_gb_pair |
| 524 |
|
|
| 525 |
< |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 525 |
> |
subroutine do_gb_lj_pair(atom1, atom2, d, r, r2, rcut, sw, vpair, fpair, & |
| 526 |
|
pot, A, f, t, do_pot) |
| 527 |
|
|
| 528 |
|
integer, intent(in) :: atom1, atom2 |
| 529 |
|
integer :: id1, id2 |
| 530 |
< |
real (kind=dp), intent(inout) :: r, r2 |
| 530 |
> |
real (kind=dp), intent(inout) :: r, r2, rcut |
| 531 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 532 |
|
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 533 |
|
real (kind=dp) :: pot, sw, vpair |
