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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 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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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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module doForces |
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logical, save :: haveNeighborList = .false. |
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logical, save :: haveSIMvariables = .false. |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionMap = .false. |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_LennardJones |
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public :: init_FF |
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public :: do_force_loop |
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! public :: setRlistDF |
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!public :: addInteraction |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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public :: createRcuts |
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#ifdef PROFILE |
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public :: getforcetime |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rCut |
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real(kind=dp) :: rList = 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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type(Interaction), dimension(:,:),allocatable :: InteractionMap |
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!public :: addInteraction |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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contains |
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subroutine createInteractionMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer, intent(out) :: status |
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integer :: i |
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integer :: j |
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integer :: ihash |
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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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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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end do |
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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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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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real(kind=dp) :: actualCutoff = 0.0_dp |
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integer, intent(out) :: stat |
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integer :: nAtypes |
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integer :: myStatus |
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stat = 0 |
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if (.not. haveInteractionMap) then |
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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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stat = -1 |
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return |
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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(present(defaultRList)) then |
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InteractionMap(:,:)%rList = defaultRList |
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InteractionMap(:,:)%rListSq = defaultRList*defaultRList |
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haveRlist = .true. |
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return |
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end if |
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|
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do map_i = 1,nAtypes |
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do map_j = map_i,nAtypes |
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iMap = InteractionMap(map_i, map_j)%InteractionHash |
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|
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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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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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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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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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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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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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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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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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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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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
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! thisRCut = getGaybrneLJCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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if ( iand(iMap, EAM_PAIR).ne.0 ) then |
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! thisRCut = getEAMCutOff(map_i,map_j) |
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if (thisRcut > actualCutoff) actualCutoff = thisRcut |
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endif |
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|
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if ( iand(iMap, SHAPE_PAIR).ne.0 ) then |
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! thisRCut = getShapeCutOff(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, SHAPE_LJ).ne.0 ) then |
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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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end do |
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end do |
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haveRlist = .true. |
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end subroutine createRcuts |
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!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
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integer :: localError |
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integer :: propPack_i, propPack_j |
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integer :: loopStart, loopEnd, loop |
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integer :: iMap |
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real(kind=dp) :: listSkin = 1.0 |
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!! initialize local variables |
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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 |
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endif |
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#ifdef IS_MPI |
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me_j = atid_col(j) |
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call get_interatomic_vector(q_group_Row(:,i), & |
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q_group_Col(:,j), d_grp, rgrpsq) |
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#else |
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me_j = atid(j) |
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call get_interatomic_vector(q_group(:,i), & |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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if (rgrpsq < rlistsq) then |
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if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
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if (update_nlist) then |
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nlist = nlist + 1 |
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endif |
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if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
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call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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! pot, A, f, t, do_pot) |
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endif |
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if ( iand(iMap, EAM_PAIR).ne.0 ) then |
