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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.42 2005-09-15 00:13:14 chrisfen Exp $, $Date: 2005-09-15 00:13:14 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $ |
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!! @version $Id: doForces.F90,v 1.44 2005-09-15 22:05:17 gezelter Exp $, $Date: 2005-09-15 22:05:17 $, $Name: not supported by cvs2svn $, $Revision: 1.44 $ |
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module doForces |
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#define __FORTRAN90 |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/fCoulombicCorrection.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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integer, save :: coulombicCorrection = NONE |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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real(kind=dp),save :: rcuti |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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#endif |
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nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
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atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
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if (SimHasAtype(i)) then |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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atypeMaxCutoff(i) = 0.0_dp |
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if (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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allocate(groupToGtype(iend)) |
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allocate(groupMaxCutoff(iend)) |
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allocate(gtypeMaxCutoff(iend)) |
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groupMaxCutoff = 0.0_dp |
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gtypeMaxCutoff = 0.0_dp |
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endif |
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!! first we do a single loop over the cutoff groups to find the |
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!! largest cutoff for any atypes present in this group. We also |
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!! Fortran's version of a cast: |
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FF_uses_RF = use_RF |
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!! set the electrostatic correction method |
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select case(coulombicCorrection) |
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case(NONE) |
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corrMethod = 0 |
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case(UNDAMPED_WOLF) |
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corrMethod = 1 |
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case(WOLF) |
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corrMethod = 2 |
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case (REACTION_FIELD) |
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corrMethod = 3 |
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case default |
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call handleError("init_FF", "Unknown Coulombic Correction Method") |
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return |
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end select |
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
