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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 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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!! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ |
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module doForces |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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logical, save :: haveGtypeCutoffMap = .false. |
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logical, save :: haveRlist = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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integer, save :: corrMethod |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
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public :: getStickyCut |
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public :: getStickyPowerCut |
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public :: getGayBerneCut |
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public :: getEAMCut |
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public :: getShapeCut |
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#ifdef PROFILE |
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public :: getforcetime |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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real(kind=dp) :: myRcut |
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|
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status = 0 |
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if (.not. associated(atypes)) then |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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subroutine createGtypeCutoffMap() |
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subroutine createGtypeCutoffMap(stat) |
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integer, intent(out), optional :: stat |
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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 :: i_is_EAM |
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logical :: i_is_Shape |
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integer :: myStatus, nAtypes |
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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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real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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stat = 0 |
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if (.not. haveInteractionHash) then |
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endif |
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nAtypes = getSize(atypes) |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
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if (i_is_LJ) then |
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thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
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if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
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endif |
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if (i_is_Elect) then |
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thisCut = |
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if (SimHasAtype(i)) then |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
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atypeMaxCutoff(i) = 0.0_dp |
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if (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Elect) then |
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thisRcut = defaultRcut |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Sticky) then |
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thisRcut = getStickyCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_StickyP) then |
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thisRcut = getStickyPowerCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_GB) then |
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thisRcut = getGayBerneCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_EAM) then |
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thisRcut = getEAMCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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if (i_is_Shape) then |
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thisRcut = getShapeCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
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|
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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endif |
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enddo |
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nGroupTypes = 0 |
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
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integer, intent(in) :: cutPolicy |
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defaultRcut = defRcut |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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end subroutine setDefaultCutoffs |
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subroutine setCutoffPolicy(cutPolicy) |
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istart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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#else |
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iend = nGroups |
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#endif |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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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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|
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tol = 1.0d-6 |
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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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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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me_i = atid_row(atom1) |
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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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endif |
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enddo |
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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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else |
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do g = 1, nGroupTypes |
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if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) 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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else |
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groupToGtype(i) = g |
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endif |
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enddo |
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endif |
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enddo |
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|
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!! allocate the gtypeCutoffMap here. |
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|
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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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|
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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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case(MIX_CUTOFF_POLICY) |
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thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
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case(MAX_CUTOFF_POLICY) |
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thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(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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end select |
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> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
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gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
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skin = defaultRlist - defaultRcut |
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gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
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enddo |
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enddo |
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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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> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
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> |
integer, intent(in) :: cutPolicy |
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> |
|
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> |
defaultRcut = defRcut |
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> |
defaultRsw = defRsw |
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> |
defaultRlist = defRlist |
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> |
cutoffPolicy = cutPolicy |
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> |
end subroutine setDefaultCutoffs |
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> |
|
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> |
subroutine setCutoffPolicy(cutPolicy) |
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integer, intent(in) :: cutPolicy |
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cutoffPolicy = cutPolicy |
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call createGtypeCutoffMap() |
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< |
end subroutine setDefaultCutoffs |
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> |
end subroutine setCutoffPolicy |
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subroutine setSimVariables() |
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end subroutine doReadyCheck |
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< |
subroutine init_FF(use_RF_c, thisStat) |
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> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
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|
| 494 |
< |
logical, intent(in) :: use_RF_c |
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< |
|
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> |
logical, intent(in) :: use_RF |
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> |
logical, intent(in) :: use_UW |
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> |
logical, intent(in) :: use_DW |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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+ |
integer :: corrMethod |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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thisStat = 0 |
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!! Fortran's version of a cast: |
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< |
FF_uses_RF = use_RF_c |
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> |
FF_uses_RF = use_RF |
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|
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+ |
!! set the electrostatic correction method |
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if (use_UW) then |
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corrMethod = 1 |
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+ |
elseif (use_DW) then |
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corrMethod = 2 |
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else |
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corrMethod = 0 |
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endif |
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|
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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#endif |
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outer: do i = istart, iend |
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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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– |
|
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if (update_nlist) point(i) = nlist + 1 |
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|
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
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> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
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if (update_nlist) then |
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nlist = nlist + 1 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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< |
pot, eFrame, f, t, do_pot) |
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> |
pot, eFrame, f, t, do_pot, corrMethod) |
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|
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if (FF_uses_RF .and. SIM_uses_RF) then |
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|
