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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 1.71 2005-12-15 21:43:16 gezelter Exp $, $Date: 2005-12-15 21:43:16 $, $Name: not supported by cvs2svn $, $Revision: 1.71 $ |
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!! @version $Id: doForces.F90,v 1.77 2006-04-16 02:51:16 chrisfen Exp $, $Date: 2006-04-16 02:51:16 $, $Name: not supported by cvs2svn $, $Revision: 1.77 $ |
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module doForces |
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use eam |
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use suttonchen |
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use status |
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use interpolation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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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 :: GtypeFound |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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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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if (haveDefaultCutoffs) then |
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atypeMaxCutoff(i) = defaultRcut |
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endif |
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if (i_is_Shape) then |
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thisRcut = getShapeCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_SC) then |
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thisRcut = getSCCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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endif |
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allocate(groupToGtypeCol(jend)) |
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end if |
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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if(.not.associated(groupMaxCutoffCol)) then |
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allocate(groupMaxCutoffCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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deallocate(groupMaxCutoffCol) |
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allocate(groupMaxCutoffCol(jend)) |
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end if |
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if(.not.associated(gtypeMaxCutoffCol)) then |
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allocate(gtypeMaxCutoffCol(jend)) |
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tol = 1.0d-6 |
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nGroupTypesRow = 0 |
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nGroupTypesCol = 0 |
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do i = istart, iend |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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groupMaxCutoffRow(i) = 0.0_dp |
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call handleError("setCutoffs", errMsg) |
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end if |
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call set_switch(GROUP_SWITCH, defaultRsw, defaultRcut) |
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call setHmatDangerousRcutValue(defaultRcut) |
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haveDefaultCutoffs = .true. |
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haveGtypeCutoffMap = .false. |
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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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SIM_uses_SC = SimUsesSC() |
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haveSIMvariables = .true. |
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if (VisitCutoffsAfterComputing) then |
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call set_switch(GROUP_SWITCH, largestRcut, largestRcut) |
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call setHmatDangerousRcutValue(largestRcut) |
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endif |
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FF_uses_Dipoles = .false. |
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FF_uses_GayBerne = .false. |
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FF_uses_EAM = .false. |
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FF_uses_SC = .false. |
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call getMatchingElementList(atypes, "is_Directional", .true., & |
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nMatches, MatchList) |
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call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_EAM = .true. |
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call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList) |
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if (nMatches .gt. 0) FF_uses_SC = .true. |
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haveSaneForceField = .true. |
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if (FF_uses_EAM) then |
