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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 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
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!! @version $Id: doForces.F90,v 1.41 2005-09-14 20:28:05 gezelter Exp $, $Date: 2005-09-14 20:28:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
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module doForces |
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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 :: GtypeFound |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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integer :: nGroupsInRow |
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real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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return |
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endif |
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endif |
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#ifdef IS_MPI |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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#endif |
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nAtypes = getSize(atypes) |
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do i = 1, nAtypes |
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#endif |
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if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
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groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
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endif |
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endif |
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enddo |
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if (nGroupTypes.eq.0) then |
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nGroupTypes = nGroupTypes + 1 |
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gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
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groupToGtype(i) = nGroupTypes |
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else |
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do g = 1, nGroupTypes |
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if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
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nGroupTypes = nGroupTypes + 1 |
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gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
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groupToGtype(i) = nGroupTypes |
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else |
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GtypeFound = .false. |
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do g = 1, nGroupTypes |
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if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
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groupToGtype(i) = g |
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GtypeFound = .true. |
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endif |
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enddo |
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if (.not.GtypeFound) then |
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nGroupTypes = nGroupTypes + 1 |
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gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
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groupToGtype(i) = nGroupTypes |
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endif |
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endif |
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enddo |
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enddo |
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!! allocate the gtypeCutoffMap here. |
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allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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!! then we do a double loop over all the group TYPES to find the cutoff |
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do i = 1, nGroupTypes |
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do j = 1, nGroupTypes |
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write(*,*) 'cutoffPolicy = ', cutoffPolicy |
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select case(cutoffPolicy) |
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case(TRADITIONAL_CUTOFF_POLICY) |
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thisRcut = maxval(gtypeMaxCutoff) |
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integer :: me_i, me_j, iHash |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
