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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 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ |
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!! @version $Id: doForces.F90,v 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $ |
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module doForces |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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logical, save :: haveGtypeCutoffMap = .false. |
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logical, save :: haveDefaultCutoffs = .false. |
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logical, save :: haveRlist = .false. |
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logical, save :: FF_uses_DirectionalAtoms |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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real(kind=dp),save :: listSkin |
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contains |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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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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endif |
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if (i_is_Elect) then |
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thisRcut = defaultRcut |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Sticky) then |
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thisRcut = getStickyCut(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_StickyP) then |
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thisRcut = getStickyPowerCut(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_GB) then |
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thisRcut = getGayBerneCut(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_EAM) then |
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thisRcut = getEAMCut(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_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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if (haveDefaultCutoffs) then |
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atypeMaxCutoff(i) = defaultRcut |
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else |
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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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endif |
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if (i_is_Elect) then |
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thisRcut = defaultRcut |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Sticky) then |
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thisRcut = getStickyCut(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_StickyP) then |
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thisRcut = getStickyPowerCut(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_GB) then |
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thisRcut = getGayBerneCut(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_EAM) then |
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thisRcut = getEAMCut(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_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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endif |
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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endif |
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enddo |
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gtypeCutoffMap(i,j)%rcut = thisRcut |
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gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
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skin = defaultRlist - defaultRcut |
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listSkin = skin ! set neighbor list skin thickness |
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gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
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! sanity check |
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if (haveDefaultCutoffs) then |
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if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
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call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
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endif |
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endif |
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enddo |
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enddo |
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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haveDefaultCutoffs = .true. |
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end subroutine setDefaultCutoffs |
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subroutine setCutoffPolicy(cutPolicy) |
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integer :: propPack_i, propPack_j |
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integer :: loopStart, loopEnd, loop |
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integer :: iHash |
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real(kind=dp) :: listSkin = 1.0 |
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!! initialize local variables |
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me_j = atid(j) |
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call get_interatomic_vector(q_group(:,i), & |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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#endif |
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if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
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if (update_nlist) then |
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endif |
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end if |
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enddo |
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enddo outer |
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if (update_nlist) then |
