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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 1.29 2003-08-13 21:20:20 chuckv Exp $, $Date: 2003-08-13 21:20:20 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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> |
!! @version $Id: do_Forces.F90,v 1.32 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
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module do_Forces |
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use force_globals |
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if (FF_uses_LJ) then |
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select case (LJMIXPOLICY) |
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< |
case (LB_MIXING_RULE) |
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< |
call init_lj_FF(LB_MIXING_RULE, my_status) |
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< |
case (EXPLICIT_MIXING_RULE) |
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< |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
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> |
case (1) |
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> |
call init_lj_FF(1, my_status) |
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> |
case (2) |
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> |
call init_lj_FF(2, my_status) |
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case default |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
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thisStat = -1 |
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if (FF_uses_EAM) then |
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< |
call init_EAM_FF(my_status) |
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> |
call init_EAM_FF(my_status) |
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if (my_status /= 0) then |
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+ |
write(*,*) "init_EAM_FF returned a bad status" |
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thisStat = -1 |
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return |
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end if |
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call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
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if ( is_DP_i .and. is_DP_j ) then |
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– |
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call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
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do_pot, do_stress) |
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if (FF_uses_RF .and. SimUsesRF()) then |
| 809 |
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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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