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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 1.23 2003-03-17 21:38:57 mmeineke Exp $, $Date: 2003-03-17 21:38:57 $, $Name: not supported by cvs2svn $, $Revision: 1.23 $ |
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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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module do_Forces |
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use force_globals |
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use simulation |
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use definitions |
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use atype_module |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! assume things are copacetic, unless they aren't |
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thisStat = 0 |
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!! check to make sure the FF_uses_RF setting makes sense |
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if (FF_uses_RF) then |
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if (FF_uses_dipoles) then |
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call initialize_rf() |
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else |
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if (FF_uses_dipoles) then |
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rrf = getRrf() |
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rt = getRt() |
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call initialize_dipole(rrf, rt) |
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if (FF_uses_RF) then |
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dielect = getDielect() |
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call initialize_rf(rrf, rt, dielect) |
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endif |
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else |
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if (FF_uses_RF) then |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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return |
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if (FF_uses_LJ) then |
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call getRcut(rcut) |
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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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call init_lj_FF(LB_MIXING_RULE, rcut, 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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call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, 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 ( is_DP_i .and. is_DP_j ) then |
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call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
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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 |
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