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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 1.24 2005-07-28 22:12:45 chuckv Exp $, $Date: 2005-07-28 22:12:45 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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module doForces |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rList = 0.0_dp |
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real(kind=dp) :: rCut = 0.0_dp |
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real(kind=dp) :: rCutSq = 0.0_dp |
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real(kind=dp) :: rListSq = 0.0_dp |
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end type Interaction |
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integer :: j |
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integer :: ihash |
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real(kind=dp) :: myRcut |
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! Test Types |
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!! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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status = 0 |
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status = 0 |
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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status = -1 |
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end do |
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end do |
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haveInteractionMap = .true. |
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end subroutine createInteractionMap |
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! Query each potential and return the cutoff for that potential. We build the neighbor list based on the largest cutoff value for that atype. Each potential can decide whether to calculate the force for that atype based upon it's own cutoff. |
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subroutine createRcuts(defaultRList,stat) |
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real(kind=dp), intent(in), optional :: defaultRList |
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! Query each potential and return the cutoff for that potential. We |
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! build the neighbor list based on the largest cutoff value for that |
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! atype. Each potential can decide whether to calculate the force for |
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! that atype based upon it's own cutoff. |
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subroutine createRcuts(defaultRcut, defaultSkinThickness, stat) |
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real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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integer :: iMap |
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integer :: map_i,map_j |
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real(kind=dp) :: thisRCut = 0.0_dp |
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endif |
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endif |
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nAtypes = getSize(atypes) |
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! If we pass a default rcut, set all atypes to that cutoff distance |
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!! If we pass a default rcut, set all atypes to that cutoff distance |
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if(present(defaultRList)) then |
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InteractionMap(:,:)%rList = defaultRList |
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InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
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InteractionMap(:,:)%rCut = defaultRCut |
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InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut |
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InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2 |
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haveRlist = .true. |
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return |
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end if |
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iMap = InteractionMap(map_i, map_j)%InteractionHash |
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if ( iand(iMap, LJ_PAIR).ne.0 ) then |
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! thisRCut = getLJCutOff(map_i,map_j) |
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! thisRCut = getLJCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
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! thisRCut = getElectrostaticCutOff(map_i,map_j) |
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! thisRCut = getElectrostaticCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, STICKY_PAIR).ne.0 ) then |
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! thisRCut = getStickyCutOff(map_i,map_j) |
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! thisRCut = getStickyCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then |
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! thisRCut = getStickyPowerCutOff(map_i,map_j) |
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! thisRCut = getStickyPowerCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then |
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! thisRCut = getGayberneCutOff(map_i,map_j) |
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! thisRCut = getGayberneCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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! thisRCut = getShapeLJCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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InteractionMap(map_i, map_j)%rList = actualCutoff |
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InteractionMap(map_i, map_j)%rListSq = actualCutoff * actualCutoff |
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InteractionMap(map_i, map_j)%rCut = actualCutoff |
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InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff |
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InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2 |
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|
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InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut |
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InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq |
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InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq |
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end do |
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end do |
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< |
haveRlist = .true. |
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! now the groups |
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352 |
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haveRlist = .true. |
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end subroutine createRcuts |
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error = 0 |
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if (.not. haveInteractionMap) then |
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myStatus = 0 |
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myStatus = 0 |
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call createInteractionMap(myStatus) |
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if (myStatus .ne. 0) then |
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write(default_error, *) 'createInteractionMap failed in doForces!' |
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error = -1 |
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#endif |
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outer: do i = istart, iend |
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756 |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
758 |
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#else |
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me_i = atid(i) |
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#endif |
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if (update_nlist) point(i) = nlist + 1 |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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if (update_nlist) then |
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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jstart = 1 |
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jend = nGroupsInCol |
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#else |
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me_i = atid(i) |
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jstart = i+1 |
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jend = nGroups |
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#endif |