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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 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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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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|
87 |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_LennardJones |
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logical, save :: SIM_uses_PBC |
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logical, save :: SIM_uses_molecular_cutoffs |
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|
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– |
!!!GO AWAY--------- |
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– |
!!!!!real(kind=dp), save :: rlist, rlistsq |
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|
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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 :: createGroupCutoffs |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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|
136 |
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!! Variables for cutoff mapping and interaction mapping |
137 |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:),allocatable :: InteractionHash |
139 |
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!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
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! Largest cutoff for atypes for all potentials |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff |
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! Largest cutoff for groups |
143 |
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real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
144 |
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! Group to Gtype transformation Map |
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integer,dimension(:), allocatable :: groupToGtype |
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! Group Type Max Cutoff |
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real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
148 |
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! GroupType definition |
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type ::gtype |
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real(kind=dp) :: rcut ! Group Cutoff |
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real(kind=dp) :: rcutsq ! Group Cutoff Squared |
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real(kind=dp) :: rlistsq ! List cutoff Squared |
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end type gtype |
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|
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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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end type Interaction |
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type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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type(Interaction), dimension(:,:),allocatable :: InteractionMap |
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|
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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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|
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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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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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|
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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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call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
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status = -1 |
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return |
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endif |
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return |
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end if |
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if (.not. allocated(InteractionMap)) then |
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allocate(InteractionMap(nAtypes,nAtypes)) |
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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do i = 1, nAtypes |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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InteractionMap(i,j)%InteractionHash = iHash |
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InteractionMap(j,i)%InteractionHash = iHash |
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InteractionHash(i,j) = iHash |
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InteractionHash(j,i) = iHash |
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end do |
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end do |
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|
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haveInteractionMap = .true. |
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end subroutine createInteractionMap |
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subroutine createGroupCutoffs(skinThickness,defaultrList,stat) |
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real(kind=dp), intent(in), optional :: defaultRList |
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real(kind-dp), intent(in), :: skinThickenss |
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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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|
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real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
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!!$ subroutine setRlistDF( this_rlist ) |
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!!$ |
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!!$ real(kind=dp) :: this_rlist |
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!!$ |
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!!$ rlist = this_rlist |
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!!$ rlistsq = rlist * rlist |
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!!$ |
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!!$ haveRlist = .true. |
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!!$ |
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!!$ end subroutine setRlistDF |
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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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|
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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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|
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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(:,:)%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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|
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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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|
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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)%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 |
358 |
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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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|
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|
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haveRlist = .true. |
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end subroutine createGroupCutoffs |
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|
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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_LennardJones = SimUsesLennardJones() |
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error = 0 |
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if (.not. haveInteractionMap) then |
398 |
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|
399 |
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myStatus = 0 |
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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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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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integer :: localError |
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integer :: propPack_i, propPack_j |
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integer :: loopStart, loopEnd, loop |
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661 |
> |
integer :: iMap |
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real(kind=dp) :: listSkin = 1.0 |
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|
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!! initialize local variables |
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iend = nGroups - 1 |
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#endif |
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outer: do i = istart, iend |
752 |
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|
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#ifdef IS_MPI |
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me_i = atid_row(i) |
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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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endif |
784 |
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#ifdef IS_MPI |
786 |
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me_j = atid_col(j) |
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call get_interatomic_vector(q_group_Row(:,i), & |
788 |
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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), & |
792 |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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|
795 |
< |
if (rgrpsq < rlistsq) then |
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> |
if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then |
796 |
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if (update_nlist) then |
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nlist = nlist + 1 |
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#else |
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me_i = atid(i) |
1012 |
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#endif |
1013 |
< |
iMap = InteractionMap(me_i, me_j)%InteractionHash |
1013 |
> |
iMap = InteractionHash(me_i,me_j) |
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if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
1016 |
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1128 |
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endif |
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if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then |
1131 |
< |
call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1132 |
< |
pot, A, f, t, do_pot) |
1131 |
> |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1132 |
> |
! pot, A, f, t, do_pot) |
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endif |
1134 |
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1135 |
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if ( iand(iMap, EAM_PAIR).ne.0 ) then |