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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 1.90 2007-05-22 19:30:27 chuckv Exp $, $Date: 2007-05-22 19:30:27 $, $Name: not supported by cvs2svn $, $Revision: 1.90 $ |
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!! @version $Id: doForces.F90,v 1.91 2007-07-12 23:20:00 chuckv Exp $, $Date: 2007-07-12 23:20:00 $, $Name: not supported by cvs2svn $, $Revision: 1.91 $ |
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module doForces |
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use shapes |
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use vector_class |
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use eam |
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use MetalNonMetal |
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use suttonchen |
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use status |
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#ifdef IS_MPI |
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logical, save :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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logical, save :: FF_uses_SC |
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logical, save :: FF_uses_MEAM |
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logical, save :: FF_uses_MNM |
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_SC |
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logical, save :: SIM_uses_MEAM |
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logical, save :: SIM_uses_MNM |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: i_is_SC |
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logical :: i_is_MEAM |
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logical :: j_is_LJ |
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logical :: j_is_Elect |
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logical :: j_is_Sticky |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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logical :: j_is_SC |
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logical :: j_is_MEAM |
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real(kind=dp) :: myRcut |
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if (.not. associated(atypes)) then |
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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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call getElementProperty(atypes, i, "is_SC", i_is_SC) |
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call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM) |
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do j = i, nAtypes |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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call getElementProperty(atypes, j, "is_SC", j_is_SC) |
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call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM) |
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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if ((i_is_EAM.or.i_is_SC).and.(.not.(j_is_EAM.or.j_is_SC))) iHash = ior(iHash, MNM_PAIR) |
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if ((j_is_EAM.or.j_is_SC).and.(.not.(i_is_EAM.or.i_is_SC))) iHash = ior(iHash, MNM_PAIR) |
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if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
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if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
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call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut ) |
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call setCutoffSC( defaultRcut ) |
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call setMnMDefaultCutoff( defaultRcut, defaultDoShiftPot, & |
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defaultDoShiftFrc ) |
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call set_switch(defaultRsw, defaultRcut) |
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call setHmatDangerousRcutValue(defaultRcut) |
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function FF_RequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = FF_uses_EAM .or. FF_uses_SC & |
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.or. FF_uses_MEAM |
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doesit = FF_uses_EAM .or. FF_uses_SC |
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end function FF_RequiresPrepairCalc |
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#ifdef PROFILE |
