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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 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
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module doForces |
| 58 |
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use lj |
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use sticky |
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use electrostatic_module |
| 61 |
< |
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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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: rcuti |
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contains |
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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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|
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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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< |
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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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> |
|
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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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< |
|
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< |
|
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< |
|
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< |
|
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< |
|
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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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|
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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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|
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subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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+ |
rcuti = 1.0_dp / defaultRcut |
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end subroutine setDefaultCutoffs |
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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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– |
|
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end subroutine setCutoffPolicy |
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|
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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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|
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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) |
| 506 |
> |
subroutine init_FF(thisESM, dampingAlpha, thisStat) |
| 507 |
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|
| 508 |
< |
logical, intent(in) :: use_RF_c |
| 509 |
< |
logical, intent(in) :: use_UW_c |
| 445 |
< |
logical, intent(in) :: use_DW_c |
| 508 |
> |
integer, intent(in) :: thisESM |
| 509 |
> |
real(kind=dp), intent(in) :: dampingAlpha |
| 510 |
|
integer, intent(out) :: thisStat |
| 511 |
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integer :: my_status, nMatches |
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– |
integer :: corrMethod |
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integer, pointer :: MatchList(:) => null() |
| 513 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
| 514 |
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|
| 515 |
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!! assume things are copacetic, unless they aren't |
| 516 |
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thisStat = 0 |
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|
| 518 |
< |
!! Fortran's version of a cast: |
| 456 |
< |
FF_uses_RF = use_RF_c |
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> |
electrostaticSummationMethod = thisESM |
| 519 |
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|
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– |
!! set the electrostatic correction method |
| 459 |
– |
if (use_UW_c .eq. .true.) then |
| 460 |
– |
corrMethod = 1 |
| 461 |
– |
elseif (use_DW_c .eq. .true.) then |
| 462 |
– |
corrMethod = 2 |
| 463 |
– |
else |
| 464 |
– |
corrMethod = 0 |
| 465 |
– |
endif |
| 466 |
– |
|
| 520 |
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!! init_FF is called *after* all of the atom types have been |
| 521 |
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!! defined in atype_module using the new_atype subroutine. |
| 522 |
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!! |
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|
| 547 |
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haveSaneForceField = .true. |
| 548 |
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|
| 549 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
| 549 |
> |
!! check to make sure the reaction field setting makes sense |
| 550 |
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|
| 551 |
|
if (FF_uses_Dipoles) then |
| 552 |
< |
if (FF_uses_RF) then |
| 552 |
> |
if (electrostaticSummationMethod == 3) then |
| 553 |
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dielect = getDielect() |
| 554 |
|
call initialize_rf(dielect) |
| 555 |
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endif |
| 556 |
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else |
| 557 |
< |
if (FF_uses_RF) then |
| 557 |
> |
if (electrostaticSummationMethod == 3) then |
| 558 |
|
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) |
| 773 |
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#endif |
| 774 |
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|
| 775 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
| 775 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 776 |
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if (update_nlist) then |
| 777 |
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nlist = nlist + 1 |
| 778 |
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|
| 972 |
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|
| 973 |
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if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 974 |
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|
| 975 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 975 |
> |
if (electrostaticSummationMethod == 3) then |
| 976 |
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|
| 977 |
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#ifdef IS_MPI |
| 978 |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1056 |
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real ( kind = dp ), intent(inout) :: rijsq |
| 1057 |
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real ( kind = dp ) :: r |
| 1058 |
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real ( kind = dp ), intent(inout) :: d(3) |
| 1006 |
– |
real ( kind = dp ) :: ebalance |
| 1059 |
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integer :: me_i, me_j |
| 1060 |
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|
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integer :: iHash |
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|
| 1081 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1082 |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1083 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
| 1083 |
> |
pot, eFrame, f, t, do_pot) |
| 1084 |
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|
| 1085 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1085 |
> |
if (electrostaticSummationMethod == 3) then |
| 1086 |
|
|
| 1087 |
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! CHECK ME (RF needs to know about all electrostatic types) |
| 1088 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1145 |
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|
| 1146 |
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integer :: me_i, me_j, iHash |
| 1147 |
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|
| 1148 |
+ |
r = sqrt(rijsq) |
| 1149 |
+ |
|
| 1150 |
|
#ifdef IS_MPI |
| 1151 |
|
me_i = atid_row(i) |
| 1152 |
|
me_j = atid_col(j) |
| 1364 |
|
|
| 1365 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1366 |
|
logical :: doesit |
| 1367 |
< |
doesit = FF_uses_RF |
| 1367 |
> |
if (electrostaticSummationMethod == 3) doesit = .true. |
| 1368 |
|
end function FF_RequiresPostpairCalc |
| 1369 |
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|
| 1370 |
|
#ifdef PROFILE |
