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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 1.25 2005-07-29 17:34:06 tim Exp $, $Date: 2005-07-29 17:34:06 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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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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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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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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– |
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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(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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! 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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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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+ |
! now the groups |
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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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< |
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< |
myStatus = 0 |
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< |
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> |
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> |
myStatus = 0 |
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call createInteractionMap(myStatus) |
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< |
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> |
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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 |
