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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 1.67 2005-11-02 21:01:18 chrisfen Exp $, $Date: 2005-11-02 21:01:18 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $ |
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!! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $ |
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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 suttonchen |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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logical, save :: FF_uses_Dipoles |
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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 :: 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_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_GB |
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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_GB |
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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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status = 0 |
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if (.not. associated(atypes)) then |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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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_GayBerne", j_is_GB) |
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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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iHash = ior(iHash, EAM_PAIR) |
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endif |
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if (i_is_SC .and. j_is_SC) then |
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iHash = ior(iHash, SC_PAIR) |
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endif |
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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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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_EAM = SimUsesEAM() |
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SIM_uses_SC = SimUsesSC() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_PBC = SimUsesPBC() |
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call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(VDW_POT), A, f, t, do_pot) |
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endif |
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if ( iand(iHash, SC_PAIR).ne.0 ) then |
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call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(METALLIC_POT), f, do_pot) |
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endif |
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end subroutine do_pair |
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if ( iand(iHash, EAM_PAIR).ne.0 ) then |
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call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
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endif |
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if ( iand(iHash, SC_PAIR).ne.0 ) then |
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call calc_SC_prepair_rho(i, j, d, r, rijsq ) |
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endif |
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end subroutine do_prepair |
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if (FF_uses_EAM .and. SIM_uses_EAM) then |
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call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
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endif |
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if (FF_uses_SC .and. SIM_uses_SC) then |
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call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT)) |
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endif |
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end subroutine do_preforce |
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function FF_RequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = FF_uses_EAM |
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doesit = FF_uses_EAM .or. FF_uses_SC & |
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.or. FF_uses_MEAM |
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end function FF_RequiresPrepairCalc |
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#ifdef PROFILE |
