| 4 |
|
|
| 5 |
|
!! @author Charles F. Vardeman II |
| 6 |
|
!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.22 2003-07-17 19:25:51 chuckv Exp $, $Date: 2003-07-17 19:25:51 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
| 8 |
|
|
| 9 |
|
module do_Forces |
| 10 |
|
use force_globals |
| 603 |
|
end subroutine do_pair |
| 604 |
|
|
| 605 |
|
|
| 606 |
+ |
|
| 607 |
+ |
subroutine do_preforce(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 608 |
+ |
real( kind = dp ) :: pot |
| 609 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
| 610 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 611 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 612 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 613 |
+ |
|
| 614 |
+ |
logical, intent(inout) :: do_pot, do_stress |
| 615 |
+ |
integer, intent(in) :: i, j |
| 616 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
| 617 |
+ |
real ( kind = dp ) :: r |
| 618 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
| 619 |
+ |
|
| 620 |
+ |
logical :: is_EAM_i, is_EAM_j |
| 621 |
+ |
|
| 622 |
+ |
integer :: me_i, me_j |
| 623 |
+ |
|
| 624 |
+ |
r = sqrt(rijsq) |
| 625 |
+ |
|
| 626 |
+ |
#ifdef IS_MPI |
| 627 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
| 628 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
| 629 |
+ |
endif |
| 630 |
+ |
|
| 631 |
+ |
me_i = atid_row(i) |
| 632 |
+ |
me_j = atid_col(j) |
| 633 |
+ |
|
| 634 |
+ |
#else |
| 635 |
+ |
|
| 636 |
+ |
me_i = atid(i) |
| 637 |
+ |
me_j = atid(j) |
| 638 |
+ |
|
| 639 |
+ |
#endif |
| 640 |
+ |
|
| 641 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
| 642 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
| 643 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
| 644 |
+ |
|
| 645 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
| 646 |
+ |
call calc_EAM_prepair(i, j, d, r, rijsq ) |
| 647 |
+ |
endif |
| 648 |
+ |
end subroutine do_preforce |
| 649 |
+ |
|
| 650 |
+ |
|
| 651 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
| 652 |
|
|
| 653 |
|
real (kind = dp), dimension(3) :: q_i |
