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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 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
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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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!! 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. |
