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!! @author Charles F. Vardeman II |
47 |
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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 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
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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 |
74 |
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#define __FORTRAN90 |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
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#include "UseTheForce/fCutoffPolicy.h" |
77 |
+ |
#include "UseTheForce/fCoulombicCorrection.h" |
78 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
79 |
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|
80 |
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|
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 :: haveRlist = .false. |
90 |
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|
91 |
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logical, save :: FF_uses_DirectionalAtoms |
92 |
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logical, save :: FF_uses_Dipoles |
101 |
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logical, save :: SIM_requires_prepair_calc |
102 |
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logical, save :: SIM_uses_PBC |
103 |
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|
104 |
+ |
integer, save :: corrMethod |
105 |
+ |
|
106 |
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public :: init_FF |
107 |
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public :: setDefaultCutoffs |
108 |
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public :: do_force_loop |
109 |
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public :: createInteractionHash |
110 |
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public :: createGtypeCutoffMap |
111 |
+ |
public :: getStickyCut |
112 |
+ |
public :: getStickyPowerCut |
113 |
+ |
public :: getGayBerneCut |
114 |
+ |
public :: getEAMCut |
115 |
+ |
public :: getShapeCut |
116 |
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|
117 |
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#ifdef PROFILE |
118 |
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public :: getforcetime |
136 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
137 |
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|
138 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
139 |
+ |
integer, save :: coulombicCorrection = NONE |
140 |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
141 |
+ |
real(kind=dp),save :: rcuti |
142 |
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|
143 |
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contains |
144 |
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|
163 |
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logical :: j_is_GB |
164 |
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logical :: j_is_EAM |
165 |
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logical :: j_is_Shape |
166 |
< |
|
166 |
> |
real(kind=dp) :: myRcut |
167 |
> |
|
168 |
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status = 0 |
169 |
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|
170 |
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if (.not. associated(atypes)) then |
249 |
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haveInteractionHash = .true. |
250 |
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end subroutine createInteractionHash |
251 |
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|
252 |
< |
subroutine createGtypeCutoffMap() |
252 |
> |
subroutine createGtypeCutoffMap(stat) |
253 |
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|
254 |
+ |
integer, intent(out), optional :: stat |
255 |
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logical :: i_is_LJ |
256 |
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logical :: i_is_Elect |
257 |
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logical :: i_is_Sticky |
259 |
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logical :: i_is_GB |
260 |
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logical :: i_is_EAM |
261 |
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logical :: i_is_Shape |
262 |
+ |
logical :: GtypeFound |
263 |
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|
264 |
< |
integer :: myStatus, nAtypes |
264 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
265 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
266 |
> |
integer :: nGroupsInRow |
267 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
268 |
> |
real(kind=dp) :: biggestAtypeCutoff |
269 |
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|
270 |
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stat = 0 |
271 |
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if (.not. haveInteractionHash) then |
276 |
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return |
277 |
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endif |
278 |
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endif |
279 |
< |
|
280 |
< |
nAtypes = getSize(atypes) |
281 |
< |
|
279 |
> |
#ifdef IS_MPI |
280 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
281 |
> |
#endif |
282 |
> |
nAtypes = getSize(atypes) |
283 |
> |
! Set all of the initial cutoffs to zero. |
284 |
> |
atypeMaxCutoff = 0.0_dp |
285 |
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do i = 1, nAtypes |
286 |
< |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
287 |
< |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
288 |
< |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
289 |
< |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
290 |
< |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
291 |
< |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
292 |
< |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
293 |
< |
|
294 |
< |
if (i_is_LJ) then |
295 |
< |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
296 |
< |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
297 |
< |
endif |
298 |
< |
if (i_is_Elect) then |
299 |
< |
thisCut = |
286 |
> |
if (SimHasAtype(i)) then |
287 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
288 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
289 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
290 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
291 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
292 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
293 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
294 |
> |
|
295 |
> |
|
296 |
> |
if (i_is_LJ) then |
297 |
> |
thisRcut = getSigma(i) * 2.5_dp |
298 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
299 |
> |
endif |
300 |
> |
if (i_is_Elect) then |
301 |
> |
thisRcut = defaultRcut |
302 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
303 |
> |
endif |
304 |
> |
if (i_is_Sticky) then |
305 |
> |
thisRcut = getStickyCut(i) |
306 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
endif |
308 |
> |
if (i_is_StickyP) then |
309 |
> |
thisRcut = getStickyPowerCut(i) |
310 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
311 |
> |
endif |
312 |
> |
if (i_is_GB) then |
313 |
> |
thisRcut = getGayBerneCut(i) |
314 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
315 |
> |
endif |
316 |
> |
if (i_is_EAM) then |
317 |
> |
thisRcut = getEAMCut(i) |
318 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
319 |
> |
endif |
320 |
> |
if (i_is_Shape) then |
321 |
> |
thisRcut = getShapeCut(i) |
322 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
323 |
> |
endif |
324 |
> |
|
325 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
326 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
327 |
> |
endif |
328 |
> |
endif |
329 |
> |
enddo |
330 |
> |
|
331 |
> |
nGroupTypes = 0 |
332 |
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|
333 |
+ |
istart = 1 |
334 |
+ |
#ifdef IS_MPI |
335 |
+ |
iend = nGroupsInRow |
336 |
+ |
#else |
337 |
+ |
iend = nGroups |
338 |
+ |
#endif |
339 |
+ |
|
340 |
+ |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
341 |
+ |
if(.not.allocated(groupToGtype)) then |
342 |
+ |
allocate(groupToGtype(iend)) |
343 |
+ |
allocate(groupMaxCutoff(iend)) |
344 |
+ |
allocate(gtypeMaxCutoff(iend)) |
345 |
+ |
groupMaxCutoff = 0.0_dp |
346 |
+ |
gtypeMaxCutoff = 0.0_dp |
347 |
+ |
endif |
348 |
+ |
!! first we do a single loop over the cutoff groups to find the |
349 |
+ |
!! largest cutoff for any atypes present in this group. We also |
350 |
+ |
!! create gtypes at this point. |
351 |
+ |
|
352 |
+ |
tol = 1.0d-6 |
353 |
+ |
|
354 |
+ |
do i = istart, iend |
355 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
356 |
+ |
groupMaxCutoff(i) = 0.0_dp |
357 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
358 |
+ |
atom1 = groupListRow(ia) |
359 |
+ |
#ifdef IS_MPI |
360 |
+ |
me_i = atid_row(atom1) |
361 |
+ |
#else |
362 |
+ |
me_i = atid(atom1) |
363 |
+ |
#endif |
364 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
365 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
366 |
+ |
endif |
367 |
+ |
enddo |
368 |
|
|
369 |
+ |
if (nGroupTypes.eq.0) then |
370 |
+ |
nGroupTypes = nGroupTypes + 1 |
371 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
372 |
+ |
groupToGtype(i) = nGroupTypes |
373 |
+ |
else |
374 |
+ |
GtypeFound = .false. |
375 |
+ |
do g = 1, nGroupTypes |
376 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
377 |
+ |
groupToGtype(i) = g |
378 |
+ |
GtypeFound = .true. |
379 |
+ |
endif |
380 |
+ |
enddo |
381 |
+ |
if (.not.GtypeFound) then |
382 |
+ |
nGroupTypes = nGroupTypes + 1 |
383 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
384 |
+ |
groupToGtype(i) = nGroupTypes |
385 |
+ |
endif |
386 |
+ |
endif |
387 |
+ |
enddo |
388 |
|
|
389 |
+ |
!! allocate the gtypeCutoffMap here. |
390 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
391 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
392 |
+ |
!! map between groups of two types |
393 |
+ |
|
394 |
+ |
do i = 1, nGroupTypes |
395 |
+ |
do j = 1, nGroupTypes |
396 |
+ |
|
397 |
+ |
select case(cutoffPolicy) |
398 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
399 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
400 |
+ |
case(MIX_CUTOFF_POLICY) |
401 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
402 |
+ |
case(MAX_CUTOFF_POLICY) |
403 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
404 |
+ |
case default |
405 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
406 |
+ |
return |
407 |
+ |
end select |
408 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
409 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
410 |
+ |
skin = defaultRlist - defaultRcut |
411 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
412 |
|
|
413 |
< |
haveGtypeCutoffMap = .true. |
413 |
> |
enddo |
414 |
> |
enddo |
415 |
> |
|
416 |
> |
haveGtypeCutoffMap = .true. |
417 |
|
end subroutine createGtypeCutoffMap |
418 |
< |
|
418 |
> |
|
419 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
420 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
421 |
|
integer, intent(in) :: cutPolicy |
424 |
|
defaultRsw = defRsw |
425 |
|
defaultRlist = defRlist |
426 |
|
cutoffPolicy = cutPolicy |
427 |
+ |
rcuti = 1.0_dp / defaultRcut |
428 |
|
end subroutine setDefaultCutoffs |
429 |
|
|
430 |
|
subroutine setCutoffPolicy(cutPolicy) |
432 |
|
integer, intent(in) :: cutPolicy |
433 |
|
cutoffPolicy = cutPolicy |
434 |
|
call createGtypeCutoffMap() |
435 |
< |
|
302 |
< |
end subroutine setDefaultCutoffs |
435 |
> |
end subroutine setCutoffPolicy |
436 |
|
|
437 |
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|
438 |
|
subroutine setSimVariables() |
439 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
440 |
|
SIM_uses_EAM = SimUsesEAM() |
308 |
– |
SIM_uses_RF = SimUsesRF() |
441 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
442 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
443 |
|
SIM_uses_PBC = SimUsesPBC() |
444 |
+ |
SIM_uses_RF = SimUsesRF() |
445 |
|
|
446 |
|
haveSIMvariables = .true. |
447 |
|
|
479 |
|
call setSimVariables() |
480 |
|
endif |
481 |
|
|
482 |
< |
if (.not. haveRlist) then |
483 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
484 |
< |
error = -1 |
485 |
< |
return |
486 |
< |
endif |
482 |
> |
! if (.not. haveRlist) then |
483 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
484 |
> |
! error = -1 |
485 |
> |
! return |
486 |
> |
! endif |
487 |
|
|
488 |
|
if (.not. haveNeighborList) then |
489 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
508 |
|
end subroutine doReadyCheck |
509 |
|
|
510 |
|
|
511 |
< |
subroutine init_FF(use_RF_c, thisStat) |
511 |
> |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
512 |
|
|
513 |
< |
logical, intent(in) :: use_RF_c |
514 |
< |
|
513 |
> |
logical, intent(in) :: use_RF |
514 |
> |
integer, intent(in) :: correctionMethod |
515 |
> |
real(kind=dp), intent(in) :: dampingAlpha |
516 |
|
integer, intent(out) :: thisStat |
517 |
|
integer :: my_status, nMatches |
518 |
|
integer, pointer :: MatchList(:) => null() |
522 |
|
thisStat = 0 |
523 |
|
|
524 |
|
!! Fortran's version of a cast: |
525 |
< |
FF_uses_RF = use_RF_c |
525 |
> |
FF_uses_RF = use_RF |
526 |
|
|
527 |
+ |
!! set the electrostatic correction method |
528 |
+ |
select case(coulombicCorrection) |
529 |
+ |
case(NONE) |
530 |
+ |
corrMethod = 0 |
531 |
+ |
case(UNDAMPED_WOLF) |
532 |
+ |
corrMethod = 1 |
533 |
+ |
case(WOLF) |
534 |
+ |
corrMethod = 2 |
535 |
+ |
case (REACTION_FIELD) |
536 |
+ |
corrMethod = 3 |
537 |
+ |
case default |
538 |
+ |
call handleError("init_FF", "Unknown Coulombic Correction Method") |
539 |
+ |
return |
540 |
+ |
end select |
541 |
+ |
|
542 |
|
!! init_FF is called *after* all of the atom types have been |
543 |
|
!! defined in atype_module using the new_atype subroutine. |
544 |
|
!! |
576 |
|
call initialize_rf(dielect) |
577 |
|
endif |
578 |
|
else |
579 |
< |
if (FF_uses_RF) then |
579 |
> |
if ((corrMethod == 3) .or. FF_uses_RF) then |
580 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
581 |
|
thisStat = -1 |
582 |
|
haveSaneForceField = .false. |
758 |
|
#endif |
759 |
|
outer: do i = istart, iend |
760 |
|
|
612 |
– |
#ifdef IS_MPI |
613 |
– |
me_i = atid_row(i) |
614 |
– |
#else |
615 |
– |
me_i = atid(i) |
616 |
– |
#endif |
617 |
– |
|
761 |
|
if (update_nlist) point(i) = nlist + 1 |
762 |
|
|
763 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
794 |
|
q_group(:,j), d_grp, rgrpsq) |
795 |
|
#endif |
796 |
|
|
797 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
797 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
798 |
|
if (update_nlist) then |
799 |
|
nlist = nlist + 1 |
800 |
|
|
994 |
|
|
995 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
996 |
|
|
997 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
997 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
998 |
|
|
999 |
|
#ifdef IS_MPI |
1000 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1078 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1079 |
|
real ( kind = dp ) :: r |
1080 |
|
real ( kind = dp ), intent(inout) :: d(3) |
938 |
– |
real ( kind = dp ) :: ebalance |
1081 |
|
integer :: me_i, me_j |
1082 |
|
|
1083 |
|
integer :: iHash |
1102 |
|
|
1103 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1104 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1105 |
< |
pot, eFrame, f, t, do_pot) |
1105 |
> |
pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
1106 |
|
|
1107 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1107 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
1108 |
|
|
1109 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1110 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1167 |
|
|
1168 |
|
integer :: me_i, me_j, iHash |
1169 |
|
|
1170 |
+ |
r = sqrt(rijsq) |
1171 |
+ |
|
1172 |
|
#ifdef IS_MPI |
1173 |
|
me_i = atid_row(i) |
1174 |
|
me_j = atid_col(j) |
1387 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1388 |
|
logical :: doesit |
1389 |
|
doesit = FF_uses_RF |
1390 |
+ |
if (corrMethod == 3) doesit = .true. |
1391 |
|
end function FF_RequiresPostpairCalc |
1392 |
|
|
1393 |
|
#ifdef PROFILE |