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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 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
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module doForces |
85 |
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logical, save :: haveSaneForceField = .false. |
86 |
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logical, save :: haveInteractionHash = .false. |
87 |
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logical, save :: haveGtypeCutoffMap = .false. |
88 |
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logical, save :: haveRlist = .false. |
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|
90 |
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logical, save :: FF_uses_DirectionalAtoms |
91 |
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logical, save :: FF_uses_Dipoles |
100 |
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logical, save :: SIM_requires_prepair_calc |
101 |
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logical, save :: SIM_uses_PBC |
102 |
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103 |
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integer, save :: corrMethod |
104 |
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|
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public :: init_FF |
106 |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
108 |
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public :: createInteractionHash |
109 |
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public :: createGtypeCutoffMap |
110 |
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public :: getStickyCut |
111 |
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public :: getStickyPowerCut |
112 |
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public :: getGayBerneCut |
113 |
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public :: getEAMCut |
114 |
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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 |
163 |
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|
163 |
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real(kind=dp) :: myRcut |
164 |
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|
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status = 0 |
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if (.not. associated(atypes)) then |
246 |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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249 |
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subroutine createGtypeCutoffMap() |
249 |
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subroutine createGtypeCutoffMap(stat) |
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251 |
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integer, intent(out), optional :: stat |
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logical :: i_is_LJ |
253 |
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logical :: i_is_Elect |
254 |
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logical :: i_is_Sticky |
257 |
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logical :: i_is_EAM |
258 |
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logical :: i_is_Shape |
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260 |
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integer :: myStatus, nAtypes |
260 |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
261 |
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integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
262 |
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real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
263 |
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real(kind=dp) :: biggestAtypeCutoff |
264 |
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stat = 0 |
266 |
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if (.not. haveInteractionHash) then |
273 |
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endif |
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nAtypes = getSize(atypes) |
276 |
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276 |
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|
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do i = 1, nAtypes |
278 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
279 |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
280 |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
281 |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
282 |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
283 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
284 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
285 |
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|
286 |
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if (i_is_LJ) then |
287 |
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thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
288 |
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if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
289 |
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endif |
290 |
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if (i_is_Elect) then |
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thisCut = |
278 |
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if (SimHasAtype(i)) then |
279 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
280 |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
281 |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
282 |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
283 |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
284 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
285 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
286 |
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|
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atypeMaxCutoff(i) = 0.0_dp |
288 |
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if (i_is_LJ) then |
289 |
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thisRcut = getSigma(i) * 2.5_dp |
290 |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
291 |
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endif |
292 |
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if (i_is_Elect) then |
293 |
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thisRcut = defaultRcut |
294 |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
296 |
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if (i_is_Sticky) then |
297 |
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thisRcut = getStickyCut(i) |
298 |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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endif |
300 |
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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 |
304 |
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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 |
312 |
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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 |
316 |
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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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|
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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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|
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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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istart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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#else |
329 |
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iend = nGroups |
330 |
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#endif |
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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)) |
336 |
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allocate(gtypeMaxCutoff(iend)) |
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endif |
338 |
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!! first we do a single loop over the cutoff groups to find the |
339 |
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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 |
345 |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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groupMaxCutoff(i) = 0.0_dp |
347 |
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do ia = groupStartRow(i), groupStartRow(i+1)-1 |
348 |
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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 |
354 |
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if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
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groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
356 |
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endif |
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enddo |
358 |
> |
if (nGroupTypes.eq.0) then |
359 |
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nGroupTypes = nGroupTypes + 1 |
360 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
361 |
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groupToGtype(i) = nGroupTypes |
362 |
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else |
363 |
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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 |
366 |
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gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
367 |
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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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> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
377 |
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!! then we do a double loop over all the group TYPES to find the cutoff |
378 |
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!! map between groups of two types |
379 |
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|
380 |
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do i = 1, nGroupTypes |
381 |
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do j = 1, nGroupTypes |
382 |
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|
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write(*,*) 'cutoffPolicy = ', cutoffPolicy |
384 |
> |
select case(cutoffPolicy) |
385 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
386 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
387 |
> |
case(MIX_CUTOFF_POLICY) |
388 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
389 |
> |
case(MAX_CUTOFF_POLICY) |
390 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
391 |
> |
case default |
392 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
393 |
> |
return |
394 |
> |
end select |
395 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
396 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
397 |
> |
skin = defaultRlist - defaultRcut |
398 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
399 |
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|
400 |
< |
subroutine setCutoffPolicy(cutPolicy) |
400 |
> |
enddo |
401 |
> |
enddo |
402 |
> |
|
403 |
> |
haveGtypeCutoffMap = .true. |
404 |
> |
|
405 |
> |
end subroutine createGtypeCutoffMap |
406 |
> |
|
407 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
408 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
409 |
> |
integer, intent(in) :: cutPolicy |
410 |
> |
|
411 |
> |
defaultRcut = defRcut |
412 |
> |
defaultRsw = defRsw |
413 |
> |
defaultRlist = defRlist |
414 |
> |
cutoffPolicy = cutPolicy |
415 |
> |
end subroutine setDefaultCutoffs |
416 |
> |
|
417 |
> |
subroutine setCutoffPolicy(cutPolicy) |
418 |
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|
419 |
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integer, intent(in) :: cutPolicy |
420 |
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cutoffPolicy = cutPolicy |
421 |
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call createGtypeCutoffMap() |
422 |
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423 |
< |
end subroutine setDefaultCutoffs |
423 |
> |
end subroutine setCutoffPolicy |
424 |
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425 |
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426 |
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subroutine setSimVariables() |
467 |
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call setSimVariables() |
468 |
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endif |
469 |
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470 |
< |
if (.not. haveRlist) then |
471 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
472 |
< |
error = -1 |
473 |
< |
return |
474 |
< |
endif |
470 |
> |
! if (.not. haveRlist) then |
471 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
472 |
> |
! error = -1 |
473 |
> |
! return |
474 |
> |
! endif |
475 |
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476 |
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if (.not. haveNeighborList) then |
477 |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
496 |
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end subroutine doReadyCheck |
497 |
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498 |
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499 |
< |
subroutine init_FF(use_RF_c, thisStat) |
499 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
500 |
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501 |
< |
logical, intent(in) :: use_RF_c |
502 |
< |
|
501 |
> |
logical, intent(in) :: use_RF |
502 |
> |
logical, intent(in) :: use_UW |
503 |
> |
logical, intent(in) :: use_DW |
504 |
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integer, intent(out) :: thisStat |
505 |
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integer :: my_status, nMatches |
506 |
+ |
integer :: corrMethod |
507 |
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integer, pointer :: MatchList(:) => null() |
508 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
509 |
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511 |
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thisStat = 0 |
512 |
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513 |
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!! Fortran's version of a cast: |
514 |
< |
FF_uses_RF = use_RF_c |
514 |
> |
FF_uses_RF = use_RF |
515 |
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|
516 |
+ |
!! set the electrostatic correction method |
517 |
+ |
if (use_UW) then |
518 |
+ |
corrMethod = 1 |
519 |
+ |
elseif (use_DW) then |
520 |
+ |
corrMethod = 2 |
521 |
+ |
else |
522 |
+ |
corrMethod = 0 |
523 |
+ |
endif |
524 |
+ |
|
525 |
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!! init_FF is called *after* all of the atom types have been |
526 |
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!! defined in atype_module using the new_atype subroutine. |
527 |
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!! |
740 |
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iend = nGroups - 1 |
741 |
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#endif |
742 |
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outer: do i = istart, iend |
611 |
– |
|
612 |
– |
#ifdef IS_MPI |
613 |
– |
me_i = atid_row(i) |
614 |
– |
#else |
615 |
– |
me_i = atid(i) |
616 |
– |
#endif |
743 |
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744 |
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if (update_nlist) point(i) = nlist + 1 |
745 |
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777 |
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q_group(:,j), d_grp, rgrpsq) |
778 |
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#endif |
779 |
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780 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
780 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
781 |
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if (update_nlist) then |
782 |
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nlist = nlist + 1 |
783 |
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1086 |
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1087 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1088 |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1089 |
< |
pot, eFrame, f, t, do_pot) |
1089 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
1090 |
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|
1091 |
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if (FF_uses_RF .and. SIM_uses_RF) then |
1092 |
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