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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 1.24 2003-03-18 16:46:47 gezelter Exp $, $Date: 2003-03-18 16:46:47 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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!! @version $Id: do_Forces.F90,v 1.25 2003-03-18 21:28:21 gezelter Exp $, $Date: 2003-03-18 21:28:21 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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module do_Forces |
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use force_globals |
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use sticky_pair |
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use dipole_dipole |
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use reaction_field |
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use gb_pair |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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end if |
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endif |
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< |
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> |
if (FF_uses_GB) then |
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> |
call check_gb_pair_FF(my_status) |
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> |
if (my_status .ne. 0) then |
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> |
thisStat = -1 |
| 142 |
> |
return |
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> |
endif |
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> |
endif |
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> |
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| 146 |
> |
if (FF_uses_GB .and. FF_uses_LJ) then |
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> |
endif |
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> |
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> |
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do_forces_initialized = .true. |
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end subroutine init_FF |
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– |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t) |
| 488 |
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| 489 |
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real( kind = dp ) :: pot |
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< |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
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< |
real (kind=dp), dimension(9,getNlocal()) :: A |
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< |
real (kind=dp), dimension(3,getNlocal()) :: f |
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< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 490 |
> |
real( kind = dp ), dimension(:,:) :: u_l |
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> |
real (kind=dp), dimension(:,:) :: A |
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> |
real (kind=dp), dimension(:,:) :: f |
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> |
real (kind=dp), dimension(:,:) :: t |
| 494 |
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| 495 |
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
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real ( kind = dp ), intent(inout) :: d(3) |
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logical :: is_LJ_i, is_LJ_j |
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logical :: is_DP_i, is_DP_j |
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+ |
logical :: is_GB_i, is_GB_j |
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logical :: is_Sticky_i, is_Sticky_j |
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integer :: me_i, me_j |
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if ( is_Sticky_i .and. is_Sticky_j ) then |
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call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
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do_pot, do_stress) |
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+ |
endif |
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+ |
endif |
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+ |
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+ |
|
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+ |
if (FF_uses_GB .and. SimUsesGB()) then |
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+ |
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+ |
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
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+ |
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
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+ |
|
| 564 |
+ |
if ( is_GB_i .and. is_GB_j ) then |
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+ |
call do_gb_pair(i, j, d, r, rijsq, u_l, pot, f, t, & |
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do_pot, do_stress) |
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endif |
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endif |
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