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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: do_Forces.F90,v 1.15 2003-04-11 15:16:59 gezelter Exp $, $Date: 2003-04-11 15:16:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @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 $ |
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module do_Forces |
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use force_globals |
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#endif |
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+ |
write(*,*) 'T(1) = ' |
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write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3) |
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+ |
write(*,*) |
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+ |
|
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write(*,*) 'T(2) = ' |
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write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3) |
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write(*,*) |
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end subroutine do_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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r = sqrt(rijsq) |
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write(*,*) 'ul(1) = ' |
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write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3) |
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write(*,*) |
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|
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write(*,*) 'ul(2) = ' |
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write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3) |
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write(*,*) |
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|
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+ |
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write(*,*) 'A(1) = ' |
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write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1) |
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write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1) |
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write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1) |
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write(*,*) |
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write(*,*) 'A(2) = ' |
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write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2) |
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write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2) |
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write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2) |
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write(*,*) |
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+ |
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+ |
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#ifdef IS_MPI |
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if (tagRow(i) .eq. tagColumn(j)) then |
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write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
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endif |
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endif |
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+ |
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end subroutine do_pair |
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| 623 |
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real (kind = dp), dimension(3) :: q_i |
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real (kind = dp), dimension(3) :: q_j |
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real ( kind = dp ), intent(out) :: r_sq |
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real( kind = dp ) :: d(3) |
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real( kind = dp ) :: d_old(3) |
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> |
real( kind = dp ) :: d(3), scaled(3) |
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> |
integer i |
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> |
|
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d(1:3) = q_j(1:3) - q_i(1:3) |
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< |
d_old = d |
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> |
|
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
| 636 |
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|
| 637 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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> |
if( .not.boxIsOrthorhombic ) then |
| 638 |
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! calc the scaled coordinates. |
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|
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scaled = matmul(HmatInv, d) |
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> |
|
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! wrap the scaled coordinates |
| 643 |
> |
|
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> |
scaled = scaled - anint(scaled) |
| 645 |
> |
|
| 646 |
> |
|
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! calc the wrapped real coordinates from the wrapped scaled |
| 648 |
> |
! coordinates |
| 649 |
> |
|
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d = matmul(Hmat,scaled) |
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> |
|
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> |
else |
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! calc the scaled coordinates. |
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> |
|
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> |
do i = 1, 3 |
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> |
scaled(i) = d(i) * HmatInv(i,i) |
| 657 |
> |
|
| 658 |
> |
! wrap the scaled coordinates |
| 659 |
> |
|
| 660 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
| 661 |
> |
|
| 662 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
| 663 |
> |
! coordinates |
| 664 |
> |
|
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> |
d(i) = scaled(i)*Hmat(i,i) |
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> |
enddo |
| 667 |
> |
endif |
| 668 |
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| 669 |
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endif |
| 670 |
+ |
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| 671 |
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r_sq = dot_product(d,d) |
| 672 |
< |
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| 672 |
> |
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| 673 |
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end subroutine get_interatomic_vector |
| 674 |
< |
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| 674 |
> |
|
| 675 |
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subroutine check_initialization(error) |
| 676 |
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integer, intent(out) :: error |
| 677 |
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|
