45 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
48 |
< |
!! @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 1.41 2005-09-14 20:28:05 gezelter Exp $, $Date: 2005-09-14 20:28:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
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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 |
+ |
logical, save :: haveRlist = .false. |
89 |
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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 |
+ |
integer, save :: corrMethod |
104 |
+ |
|
105 |
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public :: init_FF |
106 |
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public :: setDefaultCutoffs |
107 |
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public :: do_force_loop |
108 |
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public :: createInteractionHash |
109 |
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public :: createGtypeCutoffMap |
110 |
+ |
public :: getStickyCut |
111 |
+ |
public :: getStickyPowerCut |
112 |
+ |
public :: getGayBerneCut |
113 |
+ |
public :: getEAMCut |
114 |
+ |
public :: getShapeCut |
115 |
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|
116 |
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#ifdef PROFILE |
117 |
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public :: getforcetime |
160 |
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logical :: j_is_GB |
161 |
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logical :: j_is_EAM |
162 |
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logical :: j_is_Shape |
163 |
< |
|
163 |
> |
real(kind=dp) :: myRcut |
164 |
> |
|
165 |
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status = 0 |
166 |
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|
167 |
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if (.not. associated(atypes)) then |
246 |
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haveInteractionHash = .true. |
247 |
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end subroutine createInteractionHash |
248 |
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|
249 |
< |
subroutine createGtypeCutoffMap() |
249 |
> |
subroutine createGtypeCutoffMap(stat) |
250 |
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|
251 |
+ |
integer, intent(out), optional :: stat |
252 |
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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 |
256 |
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logical :: i_is_GB |
257 |
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logical :: i_is_EAM |
258 |
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logical :: i_is_Shape |
259 |
+ |
logical :: GtypeFound |
260 |
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|
261 |
< |
integer :: myStatus, nAtypes |
261 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
262 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
263 |
> |
integer :: nGroupsInRow |
264 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
265 |
> |
real(kind=dp) :: biggestAtypeCutoff |
266 |
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|
267 |
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stat = 0 |
268 |
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if (.not. haveInteractionHash) then |
273 |
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return |
274 |
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endif |
275 |
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endif |
276 |
< |
|
276 |
> |
#ifdef IS_MPI |
277 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
> |
#endif |
279 |
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nAtypes = getSize(atypes) |
280 |
< |
|
280 |
> |
|
281 |
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do i = 1, nAtypes |
282 |
< |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
283 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
284 |
< |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
285 |
< |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
286 |
< |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
287 |
< |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
288 |
< |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
289 |
< |
|
290 |
< |
if (i_is_LJ) then |
291 |
< |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
292 |
< |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
293 |
< |
endif |
294 |
< |
if (i_is_Elect) then |
295 |
< |
thisCut = |
282 |
> |
if (SimHasAtype(i)) then |
283 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
284 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
285 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
286 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
287 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
288 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
289 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
290 |
> |
|
291 |
> |
atypeMaxCutoff(i) = 0.0_dp |
292 |
> |
if (i_is_LJ) then |
293 |
> |
thisRcut = getSigma(i) * 2.5_dp |
294 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
295 |
> |
endif |
296 |
> |
if (i_is_Elect) then |
297 |
> |
thisRcut = defaultRcut |
298 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
299 |
> |
endif |
300 |
> |
if (i_is_Sticky) then |
301 |
> |
thisRcut = getStickyCut(i) |
302 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
303 |
> |
endif |
304 |
> |
if (i_is_StickyP) then |
305 |
> |
thisRcut = getStickyPowerCut(i) |
306 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
endif |
308 |
> |
if (i_is_GB) then |
309 |
> |
thisRcut = getGayBerneCut(i) |
310 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
> |
endif |
312 |
> |
if (i_is_EAM) then |
313 |
> |
thisRcut = getEAMCut(i) |
314 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
> |
endif |
316 |
> |
if (i_is_Shape) then |
317 |
> |
thisRcut = getShapeCut(i) |
318 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
> |
endif |
320 |
> |
|
321 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
322 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
323 |
> |
endif |
324 |
> |
endif |
325 |
> |
enddo |
326 |
> |
|
327 |
> |
nGroupTypes = 0 |
328 |
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|
329 |
+ |
istart = 1 |
330 |
+ |
#ifdef IS_MPI |
331 |
+ |
iend = nGroupsInRow |
332 |
+ |
#else |
333 |
+ |
iend = nGroups |
334 |
+ |
#endif |
335 |
+ |
|
336 |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
337 |
+ |
if(.not.allocated(groupToGtype)) then |
338 |
+ |
allocate(groupToGtype(iend)) |
339 |
+ |
allocate(groupMaxCutoff(iend)) |
340 |
+ |
allocate(gtypeMaxCutoff(iend)) |
341 |
+ |
endif |
342 |
+ |
!! first we do a single loop over the cutoff groups to find the |
343 |
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!! largest cutoff for any atypes present in this group. We also |
344 |
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!! create gtypes at this point. |
345 |
+ |
|
346 |
+ |
tol = 1.0d-6 |
347 |
+ |
|
348 |
+ |
do i = istart, iend |
349 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
350 |
+ |
groupMaxCutoff(i) = 0.0_dp |
351 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
352 |
+ |
atom1 = groupListRow(ia) |
353 |
+ |
#ifdef IS_MPI |
354 |
+ |
me_i = atid_row(atom1) |
355 |
+ |
#else |
356 |
+ |
me_i = atid(atom1) |
357 |
+ |
#endif |
358 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
359 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
360 |
+ |
endif |
361 |
+ |
enddo |
362 |
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|
363 |
+ |
if (nGroupTypes.eq.0) then |
364 |
+ |
nGroupTypes = nGroupTypes + 1 |
365 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
366 |
+ |
groupToGtype(i) = nGroupTypes |
367 |
+ |
else |
368 |
+ |
GtypeFound = .false. |
369 |
+ |
do g = 1, nGroupTypes |
370 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
371 |
+ |
groupToGtype(i) = g |
372 |
+ |
GtypeFound = .true. |
373 |
+ |
endif |
374 |
+ |
enddo |
375 |
+ |
if (.not.GtypeFound) then |
376 |
+ |
nGroupTypes = nGroupTypes + 1 |
377 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
378 |
+ |
groupToGtype(i) = nGroupTypes |
379 |
+ |
endif |
380 |
+ |
endif |
381 |
+ |
enddo |
382 |
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|
383 |
+ |
!! allocate the gtypeCutoffMap here. |
384 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
385 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
386 |
+ |
!! map between groups of two types |
387 |
+ |
|
388 |
+ |
do i = 1, nGroupTypes |
389 |
+ |
do j = 1, nGroupTypes |
390 |
+ |
|
391 |
+ |
select case(cutoffPolicy) |
392 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
393 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
394 |
+ |
case(MIX_CUTOFF_POLICY) |
395 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
396 |
+ |
case(MAX_CUTOFF_POLICY) |
397 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
398 |
+ |
case default |
399 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
400 |
+ |
return |
401 |
+ |
end select |
402 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
403 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
404 |
+ |
skin = defaultRlist - defaultRcut |
405 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
406 |
|
|
407 |
< |
haveGtypeCutoffMap = .true. |
408 |
< |
end subroutine createGtypeCutoffMap |
409 |
< |
|
410 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
411 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
412 |
< |
integer, intent(in) :: cutPolicy |
413 |
< |
|
414 |
< |
defaultRcut = defRcut |
415 |
< |
defaultRsw = defRsw |
416 |
< |
defaultRlist = defRlist |
417 |
< |
cutoffPolicy = cutPolicy |
418 |
< |
end subroutine setDefaultCutoffs |
419 |
< |
|
420 |
< |
subroutine setCutoffPolicy(cutPolicy) |
407 |
> |
enddo |
408 |
> |
enddo |
409 |
> |
|
410 |
> |
haveGtypeCutoffMap = .true. |
411 |
> |
|
412 |
> |
end subroutine createGtypeCutoffMap |
413 |
> |
|
414 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
415 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
416 |
> |
integer, intent(in) :: cutPolicy |
417 |
> |
|
418 |
> |
defaultRcut = defRcut |
419 |
> |
defaultRsw = defRsw |
420 |
> |
defaultRlist = defRlist |
421 |
> |
cutoffPolicy = cutPolicy |
422 |
> |
end subroutine setDefaultCutoffs |
423 |
> |
|
424 |
> |
subroutine setCutoffPolicy(cutPolicy) |
425 |
|
|
426 |
|
integer, intent(in) :: cutPolicy |
427 |
|
cutoffPolicy = cutPolicy |
428 |
|
call createGtypeCutoffMap() |
429 |
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|
430 |
< |
end subroutine setDefaultCutoffs |
430 |
> |
end subroutine setCutoffPolicy |
431 |
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|
432 |
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|
433 |
|
subroutine setSimVariables() |
474 |
|
call setSimVariables() |
475 |
|
endif |
476 |
|
|
477 |
< |
if (.not. haveRlist) then |
478 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
479 |
< |
error = -1 |
480 |
< |
return |
481 |
< |
endif |
477 |
> |
! if (.not. haveRlist) then |
478 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
479 |
> |
! error = -1 |
480 |
> |
! return |
481 |
> |
! endif |
482 |
|
|
483 |
|
if (.not. haveNeighborList) then |
484 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
503 |
|
end subroutine doReadyCheck |
504 |
|
|
505 |
|
|
506 |
< |
subroutine init_FF(use_RF_c, thisStat) |
506 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
507 |
|
|
508 |
< |
logical, intent(in) :: use_RF_c |
509 |
< |
|
508 |
> |
logical, intent(in) :: use_RF |
509 |
> |
logical, intent(in) :: use_UW |
510 |
> |
logical, intent(in) :: use_DW |
511 |
|
integer, intent(out) :: thisStat |
512 |
|
integer :: my_status, nMatches |
513 |
+ |
integer :: corrMethod |
514 |
|
integer, pointer :: MatchList(:) => null() |
515 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
516 |
|
|
518 |
|
thisStat = 0 |
519 |
|
|
520 |
|
!! Fortran's version of a cast: |
521 |
< |
FF_uses_RF = use_RF_c |
521 |
> |
FF_uses_RF = use_RF |
522 |
|
|
523 |
+ |
!! set the electrostatic correction method |
524 |
+ |
if (use_UW) then |
525 |
+ |
corrMethod = 1 |
526 |
+ |
elseif (use_DW) then |
527 |
+ |
corrMethod = 2 |
528 |
+ |
else |
529 |
+ |
corrMethod = 0 |
530 |
+ |
endif |
531 |
+ |
|
532 |
|
!! init_FF is called *after* all of the atom types have been |
533 |
|
!! defined in atype_module using the new_atype subroutine. |
534 |
|
!! |
747 |
|
iend = nGroups - 1 |
748 |
|
#endif |
749 |
|
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 |
750 |
|
|
751 |
|
if (update_nlist) point(i) = nlist + 1 |
752 |
|
|
784 |
|
q_group(:,j), d_grp, rgrpsq) |
785 |
|
#endif |
786 |
|
|
787 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
787 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
788 |
|
if (update_nlist) then |
789 |
|
nlist = nlist + 1 |
790 |
|
|
1093 |
|
|
1094 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1095 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1096 |
< |
pot, eFrame, f, t, do_pot) |
1096 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
1097 |
|
|
1098 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
1099 |
|
|
1157 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1158 |
|
|
1159 |
|
integer :: me_i, me_j, iHash |
1160 |
+ |
|
1161 |
+ |
r = sqrt(rijsq) |
1162 |
|
|
1163 |
|
#ifdef IS_MPI |
1164 |
|
me_i = atid_row(i) |