| 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 1.36 2003-10-30 18:59:20 gezelter Exp $, $Date: 2003-10-30 18:59:20 $, $Name: not supported by cvs2svn $, $Revision: 1.36 $ |
| 7 |
> |
!! @version $Id: do_Forces.F90,v 1.36.2.1 2003-11-06 18:20:47 mmeineke Exp $, $Date: 2003-11-06 18:20:47 $, $Name: not supported by cvs2svn $, $Revision: 1.36.2.1 $ |
| 8 |
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| 9 |
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module do_Forces |
| 10 |
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use force_globals |
| 354 |
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| 355 |
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#else |
| 356 |
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| 357 |
< |
if (update_nlist) then |
| 358 |
< |
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| 357 |
> |
if (update_nlist) then |
| 358 |
> |
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| 359 |
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! save current configuration, contruct neighbor list, |
| 360 |
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! and calculate forces |
| 361 |
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call saveNeighborList(natoms, q) |
| 729 |
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endif |
| 730 |
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| 731 |
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#endif |
| 732 |
< |
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| 732 |
> |
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| 733 |
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end subroutine do_force_loop |
| 734 |
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| 735 |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
| 908 |
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| 909 |
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if( .not.boxIsOrthorhombic ) then |
| 910 |
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! calc the scaled coordinates. |
| 911 |
< |
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| 911 |
> |
|
| 912 |
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scaled = matmul(HmatInv, d) |
| 913 |
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|
| 914 |
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! wrap the scaled coordinates |
