| 4 |
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|
| 5 |
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!! @author Charles F. Vardeman II |
| 6 |
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!! @author Matthew Meineke |
| 7 |
< |
!! @version $Id: do_Forces.F90,v 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.18 2003-07-14 21:28:54 mmeineke Exp $, $Date: 2003-07-14 21:28:54 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 502 |
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|
| 503 |
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#endif |
| 504 |
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|
| 505 |
+ |
write(*,*) 'T(1) = ' |
| 506 |
+ |
write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3) |
| 507 |
+ |
write(*,*) |
| 508 |
+ |
|
| 509 |
+ |
write(*,*) 'T(2) = ' |
| 510 |
+ |
write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3) |
| 511 |
+ |
write(*,*) |
| 512 |
+ |
|
| 513 |
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end subroutine do_force_loop |
| 514 |
|
|
| 515 |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 533 |
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|
| 534 |
|
r = sqrt(rijsq) |
| 535 |
|
|
| 536 |
+ |
write(*,*) 'ul(1) = ' |
| 537 |
+ |
write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3) |
| 538 |
+ |
write(*,*) |
| 539 |
+ |
|
| 540 |
+ |
write(*,*) 'ul(2) = ' |
| 541 |
+ |
write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3) |
| 542 |
+ |
write(*,*) |
| 543 |
+ |
|
| 544 |
+ |
|
| 545 |
+ |
write(*,*) 'A(1) = ' |
| 546 |
+ |
write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1) |
| 547 |
+ |
write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1) |
| 548 |
+ |
write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1) |
| 549 |
+ |
write(*,*) |
| 550 |
+ |
write(*,*) 'A(2) = ' |
| 551 |
+ |
write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2) |
| 552 |
+ |
write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2) |
| 553 |
+ |
write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2) |
| 554 |
+ |
write(*,*) |
| 555 |
|
|
| 556 |
|
|
| 557 |
|
#ifdef IS_MPI |
| 616 |
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endif |
| 617 |
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endif |
| 618 |
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|
| 619 |
+ |
|
| 620 |
+ |
|
| 621 |
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end subroutine do_pair |
| 622 |
|
|
| 623 |
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|
| 637 |
|
if( .not.boxIsOrthorhombic ) then |
| 638 |
|
! calc the scaled coordinates. |
| 639 |
|
|
| 640 |
< |
scaled = matmul(d, HmatInv) |
| 640 |
> |
scaled = matmul(HmatInv, d) |
| 641 |
|
|
| 642 |
|
! wrap the scaled coordinates |
| 643 |
|
|
| 644 |
< |
do i = 1, 3 |
| 645 |
< |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 617 |
< |
enddo |
| 644 |
> |
scaled = scaled - anint(scaled) |
| 645 |
> |
|
| 646 |
|
|
| 647 |
|
! calc the wrapped real coordinates from the wrapped scaled |
| 648 |
|
! coordinates |
| 649 |
|
|
| 650 |
< |
d = matmul(scaled,Hmat) |
| 650 |
> |
d = matmul(Hmat,scaled) |
| 651 |
|
|
| 652 |
|
else |
| 653 |
|
! calc the scaled coordinates. |
