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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 1.36 2005-09-06 17:32:42 chuckv Exp $, $Date: 2005-09-06 17:32:42 $, $Name: not supported by cvs2svn $, $Revision: 1.36 $ |
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!! @version $Id: doForces.F90,v 1.53 2005-10-11 22:00:30 chuckv Exp $, $Date: 2005-10-11 22:00:30 $, $Name: not supported by cvs2svn $, $Revision: 1.53 $ |
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module doForces |
58 |
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use lj |
59 |
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use sticky |
60 |
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use electrostatic_module |
61 |
< |
use reaction_field |
61 |
> |
use reaction_field_module |
62 |
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use gb_pair |
63 |
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use shapes |
64 |
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use vector_class |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
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#include "UseTheForce/fCutoffPolicy.h" |
77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
79 |
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|
80 |
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81 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
86 |
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logical, save :: haveSaneForceField = .false. |
87 |
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logical, save :: haveInteractionHash = .false. |
88 |
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logical, save :: haveGtypeCutoffMap = .false. |
89 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
90 |
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logical, save :: haveRlist = .false. |
91 |
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|
92 |
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logical, save :: FF_uses_DirectionalAtoms |
93 |
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logical, save :: FF_uses_Dipoles |
94 |
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logical, save :: FF_uses_GayBerne |
95 |
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logical, save :: FF_uses_EAM |
94 |
– |
logical, save :: FF_uses_RF |
96 |
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|
97 |
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logical, save :: SIM_uses_DirectionalAtoms |
98 |
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logical, save :: SIM_uses_EAM |
98 |
– |
logical, save :: SIM_uses_RF |
99 |
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logical, save :: SIM_requires_postpair_calc |
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 |
< |
integer, save :: corrMethod |
103 |
> |
integer, save :: electrostaticSummationMethod |
104 |
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|
105 |
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public :: init_FF |
106 |
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public :: setDefaultCutoffs |
124 |
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! Bit hash to determine pair-pair interactions. |
125 |
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integer, dimension(:,:), allocatable :: InteractionHash |
126 |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
127 |
< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
128 |
< |
integer, dimension(:), allocatable :: groupToGtype |
129 |
< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
127 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
128 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
129 |
> |
|
130 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
131 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
132 |
> |
|
133 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
134 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
135 |
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type ::gtypeCutoffs |
136 |
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real(kind=dp) :: rcut |
137 |
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real(kind=dp) :: rcutsq |
141 |
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|
142 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
143 |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
144 |
+ |
real(kind=dp),save :: listSkin |
145 |
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|
146 |
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contains |
147 |
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|
185 |
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|
186 |
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if (.not. allocated(InteractionHash)) then |
187 |
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allocate(InteractionHash(nAtypes,nAtypes)) |
188 |
+ |
else |
189 |
+ |
deallocate(InteractionHash) |
190 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
191 |
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endif |
192 |
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|
193 |
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if (.not. allocated(atypeMaxCutoff)) then |
194 |
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allocate(atypeMaxCutoff(nAtypes)) |
195 |
+ |
else |
196 |
+ |
deallocate(atypeMaxCutoff) |
197 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
198 |
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endif |
199 |
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|
200 |
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do i = 1, nAtypes |
268 |
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logical :: i_is_GB |
269 |
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logical :: i_is_EAM |
270 |
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logical :: i_is_Shape |
271 |
+ |
logical :: GtypeFound |
272 |
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|
273 |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
274 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
275 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
274 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
275 |
> |
integer :: nGroupsInRow |
276 |
> |
integer :: nGroupsInCol |
277 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
278 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
279 |
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real(kind=dp) :: biggestAtypeCutoff |
280 |
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|
281 |
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stat = 0 |
287 |
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return |
288 |
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endif |
289 |
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endif |
290 |
< |
|
290 |
> |
#ifdef IS_MPI |
291 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
292 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
293 |
> |
#endif |
294 |
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nAtypes = getSize(atypes) |
295 |
< |
|
295 |
> |
! Set all of the initial cutoffs to zero. |
296 |
> |
atypeMaxCutoff = 0.0_dp |
297 |
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do i = 1, nAtypes |
298 |
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if (SimHasAtype(i)) then |
299 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
304 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
305 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
306 |
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|
307 |
< |
atypeMaxCutoff(i) = 0.0_dp |
308 |
< |
if (i_is_LJ) then |
309 |
< |
thisRcut = getSigma(i) * 2.5_dp |
310 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
< |
endif |
312 |
< |
if (i_is_Elect) then |
313 |
< |
thisRcut = defaultRcut |
314 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
< |
endif |
316 |
< |
if (i_is_Sticky) then |
317 |
< |
thisRcut = getStickyCut(i) |
318 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
< |
endif |
320 |
< |
if (i_is_StickyP) then |
321 |
< |
thisRcut = getStickyPowerCut(i) |
322 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
323 |
< |
endif |
324 |
< |
if (i_is_GB) then |
325 |
< |
thisRcut = getGayBerneCut(i) |
326 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
327 |
< |
endif |
328 |
< |
if (i_is_EAM) then |
329 |
< |
thisRcut = getEAMCut(i) |
330 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
331 |
< |
endif |
332 |
< |
if (i_is_Shape) then |
333 |
< |
thisRcut = getShapeCut(i) |
334 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
|
308 |
> |
if (haveDefaultCutoffs) then |
309 |
> |
atypeMaxCutoff(i) = defaultRcut |
310 |
> |
else |
311 |
> |
if (i_is_LJ) then |
312 |
> |
thisRcut = getSigma(i) * 2.5_dp |
313 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
314 |
> |
endif |
315 |
> |
if (i_is_Elect) then |
316 |
> |
thisRcut = defaultRcut |
317 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
318 |
> |
endif |
319 |
> |
if (i_is_Sticky) then |
320 |
> |
thisRcut = getStickyCut(i) |
321 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
322 |
> |
endif |
323 |
> |
if (i_is_StickyP) then |
324 |
> |
thisRcut = getStickyPowerCut(i) |
325 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
326 |
> |
endif |
327 |
> |
if (i_is_GB) then |
328 |
> |
thisRcut = getGayBerneCut(i) |
329 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
330 |
> |
endif |
331 |
> |
if (i_is_EAM) then |
332 |
> |
thisRcut = getEAMCut(i) |
333 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
334 |
> |
endif |
335 |
> |
if (i_is_Shape) then |
336 |
> |
thisRcut = getShapeCut(i) |
337 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
338 |
> |
endif |
339 |
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endif |
340 |
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|
341 |
+ |
|
342 |
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
343 |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
344 |
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endif |
345 |
+ |
|
346 |
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endif |
347 |
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enddo |
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|
349 |
< |
nGroupTypes = 0 |
349 |
> |
|
350 |
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|
351 |
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istart = 1 |
352 |
+ |
jstart = 1 |
353 |
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#ifdef IS_MPI |
354 |
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iend = nGroupsInRow |
355 |
+ |
jend = nGroupsInCol |
356 |
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#else |
357 |
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iend = nGroups |
358 |
+ |
jend = nGroups |
359 |
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#endif |
360 |
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|
361 |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
362 |
< |
if(.not.allocated(groupToGtype)) then |
363 |
< |
allocate(groupToGtype(iend)) |
364 |
< |
allocate(groupMaxCutoff(iend)) |
365 |
< |
allocate(gtypeMaxCutoff(iend)) |
362 |
> |
if(.not.allocated(groupToGtypeRow)) then |
363 |
> |
! allocate(groupToGtype(iend)) |
364 |
> |
allocate(groupToGtypeRow(iend)) |
365 |
> |
else |
366 |
> |
deallocate(groupToGtypeRow) |
367 |
> |
allocate(groupToGtypeRow(iend)) |
368 |
|
endif |
369 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
370 |
+ |
allocate(groupMaxCutoffRow(iend)) |
371 |
+ |
else |
372 |
+ |
deallocate(groupMaxCutoffRow) |
373 |
+ |
allocate(groupMaxCutoffRow(iend)) |
374 |
+ |
end if |
375 |
+ |
|
376 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
377 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
378 |
+ |
else |
379 |
+ |
deallocate(gtypeMaxCutoffRow) |
380 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
381 |
+ |
endif |
382 |
+ |
|
383 |
+ |
|
384 |
+ |
#ifdef IS_MPI |
385 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
386 |
+ |
if(.not.associated(groupToGtypeCol)) then |
387 |
+ |
allocate(groupToGtypeCol(jend)) |
388 |
+ |
else |
389 |
+ |
deallocate(groupToGtypeCol) |
390 |
+ |
allocate(groupToGtypeCol(jend)) |
391 |
+ |
end if |
392 |
+ |
|
393 |
+ |
if(.not.associated(groupToGtypeCol)) then |
394 |
+ |
allocate(groupToGtypeCol(jend)) |
395 |
+ |
else |
396 |
+ |
deallocate(groupToGtypeCol) |
397 |
+ |
allocate(groupToGtypeCol(jend)) |
398 |
+ |
end if |
399 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
400 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
401 |
+ |
else |
402 |
+ |
deallocate(gtypeMaxCutoffCol) |
403 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
404 |
+ |
end if |
405 |
+ |
|
406 |
+ |
groupMaxCutoffCol = 0.0_dp |
407 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
408 |
+ |
|
409 |
+ |
#endif |
410 |
+ |
groupMaxCutoffRow = 0.0_dp |
411 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
412 |
+ |
|
413 |
+ |
|
414 |
|
!! first we do a single loop over the cutoff groups to find the |
415 |
|
!! largest cutoff for any atypes present in this group. We also |
416 |
|
!! create gtypes at this point. |
417 |
|
|
418 |
|
tol = 1.0d-6 |
419 |
< |
|
419 |
> |
nGroupTypesRow = 0 |
420 |
> |
|
421 |
|
do i = istart, iend |
422 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
423 |
< |
groupMaxCutoff(i) = 0.0_dp |
423 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
424 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
425 |
|
atom1 = groupListRow(ia) |
426 |
|
#ifdef IS_MPI |
428 |
|
#else |
429 |
|
me_i = atid(atom1) |
430 |
|
#endif |
431 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
432 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
433 |
< |
endif |
431 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
432 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
433 |
> |
endif |
434 |
|
enddo |
435 |
< |
if (nGroupTypes.eq.0) then |
436 |
< |
nGroupTypes = nGroupTypes + 1 |
437 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
438 |
< |
groupToGtype(i) = nGroupTypes |
435 |
> |
|
436 |
> |
if (nGroupTypesRow.eq.0) then |
437 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
438 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
439 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
440 |
> |
else |
441 |
> |
GtypeFound = .false. |
442 |
> |
do g = 1, nGroupTypesRow |
443 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
444 |
> |
groupToGtypeRow(i) = g |
445 |
> |
GtypeFound = .true. |
446 |
> |
endif |
447 |
> |
enddo |
448 |
> |
if (.not.GtypeFound) then |
449 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
450 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
451 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
452 |
> |
endif |
453 |
> |
endif |
454 |
> |
enddo |
455 |
> |
|
456 |
> |
#ifdef IS_MPI |
457 |
> |
do j = jstart, jend |
458 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
459 |
> |
groupMaxCutoffCol(j) = 0.0_dp |
460 |
> |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
461 |
> |
atom1 = groupListCol(ja) |
462 |
> |
|
463 |
> |
me_j = atid_col(atom1) |
464 |
> |
|
465 |
> |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
466 |
> |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
467 |
> |
endif |
468 |
> |
enddo |
469 |
> |
|
470 |
> |
if (nGroupTypesCol.eq.0) then |
471 |
> |
nGroupTypesCol = nGroupTypesCol + 1 |
472 |
> |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
473 |
> |
groupToGtypeCol(j) = nGroupTypesCol |
474 |
|
else |
475 |
< |
do g = 1, nGroupTypes |
476 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
477 |
< |
nGroupTypes = nGroupTypes + 1 |
478 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
479 |
< |
groupToGtype(i) = nGroupTypes |
368 |
< |
else |
369 |
< |
groupToGtype(i) = g |
475 |
> |
GtypeFound = .false. |
476 |
> |
do g = 1, nGroupTypesCol |
477 |
> |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
478 |
> |
groupToGtypeCol(j) = g |
479 |
> |
GtypeFound = .true. |
480 |
|
endif |
481 |
|
enddo |
482 |
+ |
if (.not.GtypeFound) then |
483 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
484 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
485 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
486 |
+ |
endif |
487 |
|
endif |
488 |
< |
enddo |
489 |
< |
|
488 |
> |
enddo |
489 |
> |
|
490 |
> |
#else |
491 |
> |
! Set pointers to information we just found |
492 |
> |
nGroupTypesCol = nGroupTypesRow |
493 |
> |
groupToGtypeCol => groupToGtypeRow |
494 |
> |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
495 |
> |
groupMaxCutoffCol => groupMaxCutoffRow |
496 |
> |
#endif |
497 |
> |
|
498 |
> |
|
499 |
> |
|
500 |
> |
|
501 |
> |
|
502 |
|
!! allocate the gtypeCutoffMap here. |
503 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
503 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
504 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
505 |
|
!! map between groups of two types |
506 |
< |
|
507 |
< |
do i = 1, nGroupTypes |
508 |
< |
do j = 1, nGroupTypes |
506 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
507 |
> |
|
508 |
> |
do i = 1, nGroupTypesRow |
509 |
> |
do j = 1, nGroupTypesCol |
510 |
|
|
511 |
|
select case(cutoffPolicy) |
512 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
513 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
513 |
> |
thisRcut = tradRcut |
514 |
|
case(MIX_CUTOFF_POLICY) |
515 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
515 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
516 |
|
case(MAX_CUTOFF_POLICY) |
517 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
517 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
518 |
|
case default |
519 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
520 |
|
return |
522 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
523 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
524 |
|
skin = defaultRlist - defaultRcut |
525 |
+ |
listSkin = skin ! set neighbor list skin thickness |
526 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
527 |
+ |
|
528 |
+ |
! sanity check |
529 |
+ |
|
530 |
+ |
if (haveDefaultCutoffs) then |
531 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
532 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
533 |
+ |
endif |
534 |
+ |
endif |
535 |
|
enddo |
536 |
|
enddo |
537 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
538 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
539 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
540 |
+ |
#ifdef IS_MPI |
541 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
542 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
543 |
+ |
#endif |
544 |
+ |
groupMaxCutoffCol => null() |
545 |
+ |
gtypeMaxCutoffCol => null() |
546 |
|
|
547 |
|
haveGtypeCutoffMap = .true. |
548 |
< |
|
403 |
< |
end subroutine createGtypeCutoffMap |
404 |
< |
|
405 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
406 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
407 |
< |
integer, intent(in) :: cutPolicy |
408 |
< |
|
409 |
< |
defaultRcut = defRcut |
410 |
< |
defaultRsw = defRsw |
411 |
< |
defaultRlist = defRlist |
412 |
< |
cutoffPolicy = cutPolicy |
413 |
< |
end subroutine setDefaultCutoffs |
414 |
< |
|
415 |
< |
subroutine setCutoffPolicy(cutPolicy) |
548 |
> |
end subroutine createGtypeCutoffMap |
549 |
|
|
550 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
551 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
552 |
|
integer, intent(in) :: cutPolicy |
553 |
+ |
|
554 |
+ |
defaultRcut = defRcut |
555 |
+ |
defaultRsw = defRsw |
556 |
+ |
defaultRlist = defRlist |
557 |
|
cutoffPolicy = cutPolicy |
419 |
– |
call createGtypeCutoffMap() |
558 |
|
|
559 |
+ |
haveDefaultCutoffs = .true. |
560 |
+ |
end subroutine setDefaultCutoffs |
561 |
+ |
|
562 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
563 |
+ |
|
564 |
+ |
integer, intent(in) :: cutPolicy |
565 |
+ |
cutoffPolicy = cutPolicy |
566 |
+ |
call createGtypeCutoffMap() |
567 |
|
end subroutine setCutoffPolicy |
568 |
|
|
569 |
|
|
570 |
|
subroutine setSimVariables() |
571 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
572 |
|
SIM_uses_EAM = SimUsesEAM() |
427 |
– |
SIM_uses_RF = SimUsesRF() |
573 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
574 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
575 |
|
SIM_uses_PBC = SimUsesPBC() |
639 |
|
end subroutine doReadyCheck |
640 |
|
|
641 |
|
|
642 |
< |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
642 |
> |
subroutine init_FF(thisESM, thisStat) |
643 |
|
|
644 |
< |
logical, intent(in) :: use_RF |
500 |
< |
logical, intent(in) :: use_UW |
501 |
< |
logical, intent(in) :: use_DW |
644 |
> |
integer, intent(in) :: thisESM |
645 |
|
integer, intent(out) :: thisStat |
646 |
|
integer :: my_status, nMatches |
504 |
– |
integer :: corrMethod |
647 |
|
integer, pointer :: MatchList(:) => null() |
648 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
649 |
|
|
650 |
|
!! assume things are copacetic, unless they aren't |
651 |
|
thisStat = 0 |
652 |
|
|
653 |
< |
!! Fortran's version of a cast: |
512 |
< |
FF_uses_RF = use_RF |
653 |
> |
electrostaticSummationMethod = thisESM |
654 |
|
|
514 |
– |
!! set the electrostatic correction method |
515 |
– |
if (use_UW) then |
516 |
– |
corrMethod = 1 |
517 |
– |
elseif (use_DW) then |
518 |
– |
corrMethod = 2 |
519 |
– |
else |
520 |
– |
corrMethod = 0 |
521 |
– |
endif |
522 |
– |
|
655 |
|
!! init_FF is called *after* all of the atom types have been |
656 |
|
!! defined in atype_module using the new_atype subroutine. |
657 |
|
!! |
681 |
|
|
682 |
|
haveSaneForceField = .true. |
683 |
|
|
684 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
684 |
> |
!! check to make sure the reaction field setting makes sense |
685 |
|
|
686 |
|
if (FF_uses_Dipoles) then |
687 |
< |
if (FF_uses_RF) then |
687 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
688 |
|
dielect = getDielect() |
689 |
|
call initialize_rf(dielect) |
690 |
|
endif |
691 |
|
else |
692 |
< |
if (FF_uses_RF) then |
692 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
693 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
694 |
|
thisStat = -1 |
695 |
|
haveSaneForceField = .false. |
780 |
|
integer :: propPack_i, propPack_j |
781 |
|
integer :: loopStart, loopEnd, loop |
782 |
|
integer :: iHash |
783 |
< |
real(kind=dp) :: listSkin = 1.0 |
783 |
> |
|
784 |
|
|
785 |
|
!! initialize local variables |
786 |
|
|
905 |
|
me_j = atid(j) |
906 |
|
call get_interatomic_vector(q_group(:,i), & |
907 |
|
q_group(:,j), d_grp, rgrpsq) |
908 |
< |
#endif |
908 |
> |
#endif |
909 |
|
|
910 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
910 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
911 |
|
if (update_nlist) then |
912 |
|
nlist = nlist + 1 |
913 |
|
|
1028 |
|
endif |
1029 |
|
end if |
1030 |
|
enddo |
1031 |
+ |
|
1032 |
|
enddo outer |
1033 |
|
|
1034 |
|
if (update_nlist) then |
1108 |
|
|
1109 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1110 |
|
|
1111 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1111 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1112 |
|
|
1113 |
|
#ifdef IS_MPI |
1114 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1192 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1193 |
|
real ( kind = dp ) :: r |
1194 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1062 |
– |
real ( kind = dp ) :: ebalance |
1195 |
|
integer :: me_i, me_j |
1196 |
|
|
1197 |
|
integer :: iHash |
1216 |
|
|
1217 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1218 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1219 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
1219 |
> |
pot, eFrame, f, t, do_pot) |
1220 |
|
|
1221 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1221 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1222 |
|
|
1223 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1224 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1281 |
|
|
1282 |
|
integer :: me_i, me_j, iHash |
1283 |
|
|
1284 |
+ |
r = sqrt(rijsq) |
1285 |
+ |
|
1286 |
|
#ifdef IS_MPI |
1287 |
|
me_i = atid_row(i) |
1288 |
|
me_j = atid_col(j) |
1500 |
|
|
1501 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1502 |
|
logical :: doesit |
1503 |
< |
doesit = FF_uses_RF |
1503 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1504 |
|
end function FF_RequiresPostpairCalc |
1505 |
|
|
1506 |
|
#ifdef PROFILE |