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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 1.72 2005-12-30 00:18:28 chuckv Exp $, $Date: 2005-12-30 00:18:28 $, $Name: not supported by cvs2svn $, $Revision: 1.72 $ |
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!! @version $Id: doForces.F90,v 1.78 2006-04-17 21:49:12 gezelter Exp $, $Date: 2006-04-17 21:49:12 $, $Name: not supported by cvs2svn $, $Revision: 1.78 $ |
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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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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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localError = 0 |
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call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
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call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut, localError) |
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if (localError /= 0) then |
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write(errMsg, *) 'An error has occured in setting the EAM cutoff' |
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call handleError("setCutoffs", errMsg) |
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end if |
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call setCutoffEAM( defaultRcut ) |
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call setCutoffSC( defaultRcut ) |
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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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call setLJsplineRmax(largestRcut) |
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call setCutoffEAM(largestRcut) |
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call setCutoffSC(largestRcut) |
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VisitCutoffsAfterComputing = .false. |
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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 |
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rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut |
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if (loop .eq. PAIR_LOOP) then |
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vij = 0.0d0 |
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fij(1:3) = 0.0d0 |
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fij(1) = 0.0_dp |
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fij(2) = 0.0_dp |
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fij(3) = 0.0_dp |
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endif |
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call get_switch(rgrpsq, sw, dswdr, rgrp, & |
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if (skipThisPair(atom1, atom2)) cycle inner |
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if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
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d_atm(1:3) = d_grp(1:3) |
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d_atm(1) = d_grp(1) |
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d_atm(2) = d_grp(2) |
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d_atm(3) = d_grp(3) |
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ratmsq = rgrpsq |
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else |
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#ifdef IS_MPI |
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d_grp, rgrp, rCut) |
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#endif |
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vij = vij + vpair |
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fij(1:3) = fij(1:3) + fpair(1:3) |
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fij(1) = fij(1) + fpair(1) |
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fij(2) = fij(2) + fpair(2) |
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fij(3) = fij(3) + fpair(3) |
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endif |
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enddo inner |
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enddo |
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real( kind = dp ) :: d(3), scaled(3) |
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integer i |
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d(1:3) = q_j(1:3) - q_i(1:3) |
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d(1) = q_j(1) - q_i(1) |
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d(2) = q_j(2) - q_i(2) |
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d(3) = q_j(3) - q_i(3) |
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! Wrap back into periodic box if necessary |
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if ( SIM_uses_PBC ) then |
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else |
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! calc the scaled coordinates. |
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do i = 1, 3 |
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scaled(i) = d(i) * HmatInv(i,i) |
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! wrap the scaled coordinates |
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scaled(i) = scaled(i) - anint(scaled(i)) |
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scaled(1) = d(1) * HmatInv(1,1) |
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scaled(2) = d(2) * HmatInv(2,2) |
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scaled(3) = d(3) * HmatInv(3,3) |
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! wrap the scaled coordinates |
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scaled(1) = scaled(1) - dnint(scaled(1)) |
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scaled(2) = scaled(2) - dnint(scaled(2)) |
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scaled(3) = scaled(3) - dnint(scaled(3)) |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d(i) = scaled(i)*Hmat(i,i) |
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enddo |
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d(1) = scaled(1)*Hmat(1,1) |
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d(2) = scaled(2)*Hmat(2,2) |
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d(3) = scaled(3)*Hmat(3,3) |
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endif |
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endif |
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r_sq = dot_product(d,d) |
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r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3) |
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end subroutine get_interatomic_vector |
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