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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 1.50 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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!! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $ |
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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 |
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< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
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< |
integer, dimension(:), allocatable :: groupToGtype |
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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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logical :: GtypeFound |
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|
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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 :: n_in_i, me_i, ia, g, atom1 |
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integer :: nGroupsInRow |
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< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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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.allocated(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.allocated(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.allocated(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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< |
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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 |
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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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|
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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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> |
|
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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) |
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> |
groupMaxCutoffCol(j) = 0.0_dp |
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> |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
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> |
atom1 = groupListCol(ja) |
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> |
|
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> |
me_j = atid_col(atom1) |
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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 |
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> |
if (.not.GtypeFound) 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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endif |
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endif |
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enddo |
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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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+ |
|
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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)) |
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> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
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!! then we do a double loop over all the group TYPES to find the cutoff |
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!! map between groups of two types |
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< |
|
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< |
do i = 1, nGroupTypes |
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< |
do j = 1, nGroupTypes |
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> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
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> |
|
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> |
do i = 1, nGroupTypesRow |
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> |
do j = 1, nGroupTypesCol |
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|
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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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> |
thisRcut = tradRcut |
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case(MIX_CUTOFF_POLICY) |
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< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
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> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
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case(MAX_CUTOFF_POLICY) |
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< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
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> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
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case default |
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call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
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return |
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endif |
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enddo |
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enddo |
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< |
|
| 531 |
> |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
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> |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
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> |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
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> |
#ifdef IS_MPI |
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> |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
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> |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
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> |
#endif |
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> |
groupMaxCutoffCol => null() |
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> |
gtypeMaxCutoffCol => null() |
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> |
|
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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|
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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|
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< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
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> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
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if (update_nlist) then |
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nlist = nlist + 1 |
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|
