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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 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $ |
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!! @version $Id: doForces.F90,v 1.53 2005-10-11 22:00:30 chuckv Exp $, $Date: 2005-10-11 22:00:30 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
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module doForces |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:), allocatable :: InteractionHash |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
127 |
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real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
128 |
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integer, dimension(:), allocatable :: groupToGtype |
129 |
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real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
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|
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integer, dimension(:), allocatable, target :: groupToGtypeRow |
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integer, dimension(:), pointer :: groupToGtypeCol => null() |
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|
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real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
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real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
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type ::gtypeCutoffs |
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real(kind=dp) :: rcut |
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real(kind=dp) :: rcutsq |
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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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|
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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else |
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deallocate(InteractionHash) |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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else |
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deallocate(atypeMaxCutoff) |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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logical :: GtypeFound |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
274 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
276 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
276 |
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integer :: nGroupsInCol |
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> |
integer :: nGroupTypesRow,nGroupTypesCol |
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> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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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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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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#endif |
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nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
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endif |
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enddo |
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nGroupTypes = 0 |
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|
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istart = 1 |
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jstart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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jend = nGroupsInCol |
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#else |
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iend = nGroups |
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jend = nGroups |
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#endif |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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if(.not.allocated(groupToGtype)) then |
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allocate(groupToGtype(iend)) |
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allocate(groupMaxCutoff(iend)) |
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allocate(gtypeMaxCutoff(iend)) |
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groupMaxCutoff = 0.0_dp |
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gtypeMaxCutoff = 0.0_dp |
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if(.not.allocated(groupToGtypeRow)) then |
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! allocate(groupToGtype(iend)) |
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allocate(groupToGtypeRow(iend)) |
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else |
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deallocate(groupToGtypeRow) |
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allocate(groupToGtypeRow(iend)) |
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endif |
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if(.not.allocated(groupMaxCutoffRow)) then |
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allocate(groupMaxCutoffRow(iend)) |
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else |
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deallocate(groupMaxCutoffRow) |
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allocate(groupMaxCutoffRow(iend)) |
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end if |
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|
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if(.not.allocated(gtypeMaxCutoffRow)) then |
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allocate(gtypeMaxCutoffRow(iend)) |
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else |
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deallocate(gtypeMaxCutoffRow) |
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allocate(gtypeMaxCutoffRow(iend)) |
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endif |
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|
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|
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#ifdef IS_MPI |
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! We only allocate new storage if we are in MPI because Ncol /= Nrow |
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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end if |
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|
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(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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else |
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deallocate(gtypeMaxCutoffCol) |
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allocate(gtypeMaxCutoffCol(jend)) |
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end if |
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|
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groupMaxCutoffCol = 0.0_dp |
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gtypeMaxCutoffCol = 0.0_dp |
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|
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#endif |
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groupMaxCutoffRow = 0.0_dp |
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gtypeMaxCutoffRow = 0.0_dp |
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|
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|
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!! first we do a single loop over the cutoff groups to find the |
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!! largest cutoff for any atypes present in this group. We also |
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!! create gtypes at this point. |
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tol = 1.0d-6 |
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nGroupTypesRow = 0 |
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|
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do i = istart, iend |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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groupMaxCutoff(i) = 0.0_dp |
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groupMaxCutoffRow(i) = 0.0_dp |
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do ia = groupStartRow(i), groupStartRow(i+1)-1 |
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atom1 = groupListRow(ia) |
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#ifdef IS_MPI |
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#else |
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me_i = atid(atom1) |
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#endif |
431 |
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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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> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
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groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
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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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> |
if (nGroupTypesRow.eq.0) then |
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> |
nGroupTypesRow = nGroupTypesRow + 1 |
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> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
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> |
groupToGtypeRow(i) = nGroupTypesRow |
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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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> |
do g = 1, nGroupTypesRow |
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if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
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groupToGtypeRow(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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> |
nGroupTypesRow = nGroupTypesRow + 1 |
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> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
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> |
groupToGtypeRow(i) = nGroupTypesRow |
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endif |
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endif |
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enddo |
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#ifdef IS_MPI |
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do j = jstart, jend |
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n_in_j = groupStartCol(j+1) - groupStartCol(j) |
459 |
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groupMaxCutoffCol(j) = 0.0_dp |
460 |
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do ja = groupStartCol(j), groupStartCol(j+1)-1 |
461 |
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atom1 = groupListCol(ja) |
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|
463 |
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me_j = atid_col(atom1) |
464 |
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|
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if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
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groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
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endif |
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enddo |
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|
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if (nGroupTypesCol.eq.0) then |
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nGroupTypesCol = nGroupTypesCol + 1 |
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gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
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groupToGtypeCol(j) = nGroupTypesCol |
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else |
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GtypeFound = .false. |
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do g = 1, nGroupTypesCol |
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if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
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groupToGtypeCol(j) = g |
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GtypeFound = .true. |
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endif |
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enddo |
482 |
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if (.not.GtypeFound) then |
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nGroupTypesCol = nGroupTypesCol + 1 |
484 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
485 |
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groupToGtypeCol(j) = nGroupTypesCol |
486 |
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endif |
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endif |
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enddo |
489 |
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|
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#else |
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! Set pointers to information we just found |
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nGroupTypesCol = nGroupTypesRow |
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groupToGtypeCol => groupToGtypeRow |
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gtypeMaxCutoffCol => gtypeMaxCutoffRow |
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groupMaxCutoffCol => groupMaxCutoffRow |
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#endif |
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|
498 |
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|
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|
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|
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|
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!! allocate the gtypeCutoffMap here. |
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< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
503 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
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!! then we do a double loop over all the group TYPES to find the cutoff |
505 |
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!! map between groups of two types |
506 |
< |
|
507 |
< |
do i = 1, nGroupTypes |
508 |
< |
do j = 1, nGroupTypes |
506 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
507 |
> |
|
508 |
> |
do i = 1, nGroupTypesRow |
509 |
> |
do j = 1, nGroupTypesCol |
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|
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select case(cutoffPolicy) |
512 |
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case(TRADITIONAL_CUTOFF_POLICY) |
513 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
513 |
> |
thisRcut = tradRcut |
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case(MIX_CUTOFF_POLICY) |
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< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
515 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
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case(MAX_CUTOFF_POLICY) |
517 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
517 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
518 |
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case default |
519 |
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call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
520 |
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return |
522 |
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gtypeCutoffMap(i,j)%rcut = thisRcut |
523 |
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gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
524 |
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skin = defaultRlist - defaultRcut |
525 |
+ |
listSkin = skin ! set neighbor list skin thickness |
526 |
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gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
527 |
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|
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! sanity check |
534 |
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endif |
535 |
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enddo |
536 |
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enddo |
537 |
< |
|
537 |
> |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
538 |
> |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
539 |
> |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
540 |
> |
#ifdef IS_MPI |
541 |
> |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
542 |
> |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
543 |
> |
#endif |
544 |
> |
groupMaxCutoffCol => null() |
545 |
> |
gtypeMaxCutoffCol => null() |
546 |
> |
|
547 |
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haveGtypeCutoffMap = .true. |
548 |
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end subroutine createGtypeCutoffMap |
549 |
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|
780 |
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integer :: propPack_i, propPack_j |
781 |
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integer :: loopStart, loopEnd, loop |
782 |
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integer :: iHash |
783 |
< |
real(kind=dp) :: listSkin = 1.0 |
783 |
> |
|
784 |
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|
785 |
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!! initialize local variables |
786 |
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|
907 |
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q_group(:,j), d_grp, rgrpsq) |
908 |
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#endif |
909 |
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910 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
910 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
911 |
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if (update_nlist) then |
912 |
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nlist = nlist + 1 |
913 |
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1028 |
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endif |
1029 |
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end if |
1030 |
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enddo |
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+ |
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1032 |
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enddo outer |
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1034 |
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if (update_nlist) then |