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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 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $ |
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!! @version $Id: doForces.F90,v 1.46 2005-09-18 20:45:38 chrisfen Exp $, $Date: 2005-09-18 20:45:38 $, $Name: not supported by cvs2svn $, $Revision: 1.46 $ |
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module doForces |
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use lj |
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use sticky |
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use electrostatic_module |
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< |
use reaction_field |
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> |
use reaction_field_module |
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use gb_pair |
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use shapes |
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use vector_class |
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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 :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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– |
logical, save :: FF_uses_RF |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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|
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< |
integer, save :: corrMethod |
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integer, save :: electrostaticSummationMethod |
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|
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public :: init_FF |
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public :: setDefaultCutoffs |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: GtypeFound |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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integer :: n_in_i |
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< |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
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> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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> |
integer :: nGroupsInRow |
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> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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return |
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endif |
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endif |
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> |
#ifdef IS_MPI |
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> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
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#endif |
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nAtypes = getSize(atypes) |
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|
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! Set all of the initial cutoffs to zero. |
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atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
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if (SimHasAtype(i)) then |
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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_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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+ |
|
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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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endif |
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enddo |
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> |
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> |
nGroupTypes = 0 |
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> |
|
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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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outer: do i = istart, iend |
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|
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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|
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#ifdef IS_MPI |
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jstart = 1 |
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jend = nGroupsInCol |
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|
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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if(.not.allocated(groupToGtype)) then |
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allocate(groupToGtype(iend)) |
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allocate(groupMaxCutoff(iend)) |
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allocate(gtypeMaxCutoff(iend)) |
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groupMaxCutoff = 0.0_dp |
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gtypeMaxCutoff = 0.0_dp |
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endif |
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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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jstart = i+1 |
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jend = nGroups |
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#endif |
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enddo outer |
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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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|
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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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GtypeFound = .false. |
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do g = 1, nGroupTypes |
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if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
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groupToGtype(i) = g |
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GtypeFound = .true. |
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endif |
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enddo |
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if (.not.GtypeFound) 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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endif |
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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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allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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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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< |
haveGtypeCutoffMap = .true. |
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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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|
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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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subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, 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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– |
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end subroutine setCutoffPolicy |
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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_EAM = SimUsesEAM() |
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– |
SIM_uses_RF = SimUsesRF() |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
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SIM_uses_PBC = SimUsesPBC() |
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call setSimVariables() |
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endif |
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< |
if (.not. haveRlist) then |
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< |
write(default_error, *) 'rList has not been set in doForces!' |
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< |
error = -1 |
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< |
return |
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< |
endif |
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> |
! if (.not. haveRlist) then |
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> |
! write(default_error, *) 'rList has not been set in doForces!' |
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! error = -1 |
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> |
! return |
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> |
! endif |
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
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end subroutine doReadyCheck |
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< |
subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
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> |
subroutine init_FF(thisESM, thisStat) |
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|
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< |
logical, intent(in) :: use_RF_c |
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< |
logical, intent(in) :: use_UW_c |
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< |
logical, intent(in) :: use_DW_c |
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> |
integer, intent(in) :: thisESM |
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> |
real(kind=dp), intent(in) :: dampingAlpha |
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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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|
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!! assume things are copacetic, unless they aren't |
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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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> |
electrostaticSummationMethod = thisESM |
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|
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– |
!! set the electrostatic correction method |
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– |
if (use_UW_c .eq. .true.) then |
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– |
corrMethod = 1 |
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– |
elseif (use_DW_c .eq. .true.) 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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haveSaneForceField = .true. |
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|
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< |
!! check to make sure the FF_uses_RF setting makes sense |
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> |
!! check to make sure the reaction field setting makes sense |
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|
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if (FF_uses_Dipoles) then |
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< |
if (FF_uses_RF) then |
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> |
if (electrostaticSummationMethod == 3) then |
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dielect = getDielect() |
| 552 |
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call initialize_rf(dielect) |
| 553 |
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endif |
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else |
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< |
if (FF_uses_RF) then |
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> |
if (electrostaticSummationMethod == 3) then |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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haveSaneForceField = .false. |
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q_group(:,j), d_grp, rgrpsq) |
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#endif |
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|
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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 (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
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< |
if (FF_uses_RF .and. SIM_uses_RF) then |
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> |
if (electrostaticSummationMethod == 3) then |
| 974 |
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|
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#ifdef IS_MPI |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
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– |
real ( kind = dp ) :: ebalance |
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integer :: me_i, me_j |
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|
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integer :: iHash |
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|
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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, corrMethod) |
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> |
pot, eFrame, f, t, do_pot) |
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|
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< |
if (FF_uses_RF .and. SIM_uses_RF) then |
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> |
if (electrostaticSummationMethod == 3) then |
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|
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! CHECK ME (RF needs to know about all electrostatic types) |
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call accumulate_rf(i, j, r, eFrame, sw) |
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|
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integer :: me_i, me_j, iHash |
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+ |
r = sqrt(rijsq) |
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+ |
|
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#ifdef IS_MPI |
| 1149 |
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me_i = atid_row(i) |
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me_j = atid_col(j) |
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|
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function FF_RequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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< |
doesit = FF_uses_RF |
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> |
if (electrostaticSummationMethod == 3) doesit = .true. |
| 1366 |
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end function FF_RequiresPostpairCalc |
| 1367 |
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|
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#ifdef PROFILE |
