45 |
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46 |
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!! @author Charles F. Vardeman II |
47 |
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!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.66 2005-11-02 20:35:34 chrisfen Exp $, $Date: 2005-11-02 20:35:34 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $ |
49 |
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50 |
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51 |
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module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
62 |
|
use shapes |
63 |
|
use vector_class |
64 |
|
use eam |
85 |
|
logical, save :: haveSaneForceField = .false. |
86 |
|
logical, save :: haveInteractionHash = .false. |
87 |
|
logical, save :: haveGtypeCutoffMap = .false. |
88 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
89 |
|
logical, save :: haveRlist = .false. |
90 |
|
|
91 |
|
logical, save :: FF_uses_DirectionalAtoms |
123 |
|
! Bit hash to determine pair-pair interactions. |
124 |
|
integer, dimension(:,:), allocatable :: InteractionHash |
125 |
|
real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff |
126 |
< |
real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
127 |
< |
integer, dimension(:), allocatable :: groupToGtype |
128 |
< |
real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
126 |
> |
real(kind=dp), dimension(:), allocatable, target :: groupMaxCutoffRow |
127 |
> |
real(kind=dp), dimension(:), pointer :: groupMaxCutoffCol |
128 |
> |
|
129 |
> |
integer, dimension(:), allocatable, target :: groupToGtypeRow |
130 |
> |
integer, dimension(:), pointer :: groupToGtypeCol => null() |
131 |
> |
|
132 |
> |
real(kind=dp), dimension(:), allocatable,target :: gtypeMaxCutoffRow |
133 |
> |
real(kind=dp), dimension(:), pointer :: gtypeMaxCutoffCol |
134 |
|
type ::gtypeCutoffs |
135 |
|
real(kind=dp) :: rcut |
136 |
|
real(kind=dp) :: rcutsq |
140 |
|
|
141 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
142 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
143 |
+ |
real(kind=dp),save :: listSkin |
144 |
|
|
145 |
|
contains |
146 |
|
|
184 |
|
|
185 |
|
if (.not. allocated(InteractionHash)) then |
186 |
|
allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
+ |
else |
188 |
+ |
deallocate(InteractionHash) |
189 |
+ |
allocate(InteractionHash(nAtypes,nAtypes)) |
190 |
|
endif |
191 |
|
|
192 |
|
if (.not. allocated(atypeMaxCutoff)) then |
193 |
|
allocate(atypeMaxCutoff(nAtypes)) |
194 |
+ |
else |
195 |
+ |
deallocate(atypeMaxCutoff) |
196 |
+ |
allocate(atypeMaxCutoff(nAtypes)) |
197 |
|
endif |
198 |
|
|
199 |
|
do i = 1, nAtypes |
270 |
|
logical :: GtypeFound |
271 |
|
|
272 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
273 |
< |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
274 |
|
integer :: nGroupsInRow |
275 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
275 |
> |
integer :: nGroupsInCol |
276 |
> |
integer :: nGroupTypesRow,nGroupTypesCol |
277 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin |
278 |
|
real(kind=dp) :: biggestAtypeCutoff |
279 |
|
|
280 |
|
stat = 0 |
288 |
|
endif |
289 |
|
#ifdef IS_MPI |
290 |
|
nGroupsInRow = getNgroupsInRow(plan_group_row) |
291 |
+ |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
292 |
|
#endif |
293 |
|
nAtypes = getSize(atypes) |
294 |
|
! Set all of the initial cutoffs to zero. |
304 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
305 |
|
|
306 |
|
|
307 |
< |
if (i_is_LJ) then |
308 |
< |
thisRcut = getSigma(i) * 2.5_dp |
309 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
310 |
< |
endif |
311 |
< |
if (i_is_Elect) then |
312 |
< |
thisRcut = defaultRcut |
313 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
314 |
< |
endif |
315 |
< |
if (i_is_Sticky) then |
316 |
< |
thisRcut = getStickyCut(i) |
317 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
318 |
< |
endif |
319 |
< |
if (i_is_StickyP) then |
320 |
< |
thisRcut = getStickyPowerCut(i) |
321 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
322 |
< |
endif |
323 |
< |
if (i_is_GB) then |
324 |
< |
thisRcut = getGayBerneCut(i) |
325 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
307 |
> |
if (haveDefaultCutoffs) then |
308 |
> |
atypeMaxCutoff(i) = defaultRcut |
309 |
> |
else |
310 |
> |
if (i_is_LJ) then |
311 |
> |
thisRcut = getSigma(i) * 2.5_dp |
312 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
> |
endif |
314 |
> |
if (i_is_Elect) then |
315 |
> |
thisRcut = defaultRcut |
316 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
317 |
> |
endif |
318 |
> |
if (i_is_Sticky) then |
319 |
> |
thisRcut = getStickyCut(i) |
320 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
321 |
> |
endif |
322 |
> |
if (i_is_StickyP) then |
323 |
> |
thisRcut = getStickyPowerCut(i) |
324 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
325 |
> |
endif |
326 |
> |
if (i_is_GB) then |
327 |
> |
thisRcut = getGayBerneCut(i) |
328 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
329 |
> |
endif |
330 |
> |
if (i_is_EAM) then |
331 |
> |
thisRcut = getEAMCut(i) |
332 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
333 |
> |
endif |
334 |
> |
if (i_is_Shape) then |
335 |
> |
thisRcut = getShapeCut(i) |
336 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
337 |
> |
endif |
338 |
|
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 |
339 |
|
|
340 |
+ |
|
341 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
342 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
343 |
|
endif |
344 |
+ |
|
345 |
|
endif |
346 |
|
enddo |
347 |
|
|
348 |
< |
nGroupTypes = 0 |
348 |
> |
|
349 |
|
|
350 |
|
istart = 1 |
351 |
+ |
jstart = 1 |
352 |
|
#ifdef IS_MPI |
353 |
|
iend = nGroupsInRow |
354 |
+ |
jend = nGroupsInCol |
355 |
|
#else |
356 |
|
iend = nGroups |
357 |
+ |
jend = nGroups |
358 |
|
#endif |
359 |
|
|
360 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
361 |
< |
if(.not.allocated(groupToGtype)) then |
362 |
< |
allocate(groupToGtype(iend)) |
363 |
< |
allocate(groupMaxCutoff(iend)) |
364 |
< |
allocate(gtypeMaxCutoff(iend)) |
365 |
< |
groupMaxCutoff = 0.0_dp |
366 |
< |
gtypeMaxCutoff = 0.0_dp |
361 |
> |
if(.not.allocated(groupToGtypeRow)) then |
362 |
> |
! allocate(groupToGtype(iend)) |
363 |
> |
allocate(groupToGtypeRow(iend)) |
364 |
> |
else |
365 |
> |
deallocate(groupToGtypeRow) |
366 |
> |
allocate(groupToGtypeRow(iend)) |
367 |
|
endif |
368 |
+ |
if(.not.allocated(groupMaxCutoffRow)) then |
369 |
+ |
allocate(groupMaxCutoffRow(iend)) |
370 |
+ |
else |
371 |
+ |
deallocate(groupMaxCutoffRow) |
372 |
+ |
allocate(groupMaxCutoffRow(iend)) |
373 |
+ |
end if |
374 |
+ |
|
375 |
+ |
if(.not.allocated(gtypeMaxCutoffRow)) then |
376 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
377 |
+ |
else |
378 |
+ |
deallocate(gtypeMaxCutoffRow) |
379 |
+ |
allocate(gtypeMaxCutoffRow(iend)) |
380 |
+ |
endif |
381 |
+ |
|
382 |
+ |
|
383 |
+ |
#ifdef IS_MPI |
384 |
+ |
! We only allocate new storage if we are in MPI because Ncol /= Nrow |
385 |
+ |
if(.not.associated(groupToGtypeCol)) then |
386 |
+ |
allocate(groupToGtypeCol(jend)) |
387 |
+ |
else |
388 |
+ |
deallocate(groupToGtypeCol) |
389 |
+ |
allocate(groupToGtypeCol(jend)) |
390 |
+ |
end if |
391 |
+ |
|
392 |
+ |
if(.not.associated(groupToGtypeCol)) then |
393 |
+ |
allocate(groupToGtypeCol(jend)) |
394 |
+ |
else |
395 |
+ |
deallocate(groupToGtypeCol) |
396 |
+ |
allocate(groupToGtypeCol(jend)) |
397 |
+ |
end if |
398 |
+ |
if(.not.associated(gtypeMaxCutoffCol)) then |
399 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
400 |
+ |
else |
401 |
+ |
deallocate(gtypeMaxCutoffCol) |
402 |
+ |
allocate(gtypeMaxCutoffCol(jend)) |
403 |
+ |
end if |
404 |
+ |
|
405 |
+ |
groupMaxCutoffCol = 0.0_dp |
406 |
+ |
gtypeMaxCutoffCol = 0.0_dp |
407 |
+ |
|
408 |
+ |
#endif |
409 |
+ |
groupMaxCutoffRow = 0.0_dp |
410 |
+ |
gtypeMaxCutoffRow = 0.0_dp |
411 |
+ |
|
412 |
+ |
|
413 |
|
!! first we do a single loop over the cutoff groups to find the |
414 |
|
!! largest cutoff for any atypes present in this group. We also |
415 |
|
!! create gtypes at this point. |
416 |
|
|
417 |
|
tol = 1.0d-6 |
418 |
< |
|
418 |
> |
nGroupTypesRow = 0 |
419 |
> |
|
420 |
|
do i = istart, iend |
421 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
422 |
< |
groupMaxCutoff(i) = 0.0_dp |
422 |
> |
groupMaxCutoffRow(i) = 0.0_dp |
423 |
|
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
424 |
|
atom1 = groupListRow(ia) |
425 |
|
#ifdef IS_MPI |
427 |
|
#else |
428 |
|
me_i = atid(atom1) |
429 |
|
#endif |
430 |
< |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
431 |
< |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
430 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoffRow(i)) then |
431 |
> |
groupMaxCutoffRow(i)=atypeMaxCutoff(me_i) |
432 |
|
endif |
433 |
|
enddo |
434 |
|
|
435 |
< |
if (nGroupTypes.eq.0) then |
436 |
< |
nGroupTypes = nGroupTypes + 1 |
437 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
438 |
< |
groupToGtype(i) = nGroupTypes |
435 |
> |
if (nGroupTypesRow.eq.0) then |
436 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
437 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
438 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
439 |
|
else |
440 |
|
GtypeFound = .false. |
441 |
< |
do g = 1, nGroupTypes |
442 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
443 |
< |
groupToGtype(i) = g |
441 |
> |
do g = 1, nGroupTypesRow |
442 |
> |
if ( abs(groupMaxCutoffRow(i) - gtypeMaxCutoffRow(g)).lt.tol) then |
443 |
> |
groupToGtypeRow(i) = g |
444 |
|
GtypeFound = .true. |
445 |
|
endif |
446 |
|
enddo |
447 |
|
if (.not.GtypeFound) then |
448 |
< |
nGroupTypes = nGroupTypes + 1 |
449 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
450 |
< |
groupToGtype(i) = nGroupTypes |
448 |
> |
nGroupTypesRow = nGroupTypesRow + 1 |
449 |
> |
gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i) |
450 |
> |
groupToGtypeRow(i) = nGroupTypesRow |
451 |
|
endif |
452 |
|
endif |
453 |
|
enddo |
454 |
|
|
455 |
+ |
#ifdef IS_MPI |
456 |
+ |
do j = jstart, jend |
457 |
+ |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
458 |
+ |
groupMaxCutoffCol(j) = 0.0_dp |
459 |
+ |
do ja = groupStartCol(j), groupStartCol(j+1)-1 |
460 |
+ |
atom1 = groupListCol(ja) |
461 |
+ |
|
462 |
+ |
me_j = atid_col(atom1) |
463 |
+ |
|
464 |
+ |
if (atypeMaxCutoff(me_j).gt.groupMaxCutoffCol(j)) then |
465 |
+ |
groupMaxCutoffCol(j)=atypeMaxCutoff(me_j) |
466 |
+ |
endif |
467 |
+ |
enddo |
468 |
+ |
|
469 |
+ |
if (nGroupTypesCol.eq.0) then |
470 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
471 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
472 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
473 |
+ |
else |
474 |
+ |
GtypeFound = .false. |
475 |
+ |
do g = 1, nGroupTypesCol |
476 |
+ |
if ( abs(groupMaxCutoffCol(j) - gtypeMaxCutoffCol(g)).lt.tol) then |
477 |
+ |
groupToGtypeCol(j) = g |
478 |
+ |
GtypeFound = .true. |
479 |
+ |
endif |
480 |
+ |
enddo |
481 |
+ |
if (.not.GtypeFound) then |
482 |
+ |
nGroupTypesCol = nGroupTypesCol + 1 |
483 |
+ |
gtypeMaxCutoffCol(nGroupTypesCol) = groupMaxCutoffCol(j) |
484 |
+ |
groupToGtypeCol(j) = nGroupTypesCol |
485 |
+ |
endif |
486 |
+ |
endif |
487 |
+ |
enddo |
488 |
+ |
|
489 |
+ |
#else |
490 |
+ |
! Set pointers to information we just found |
491 |
+ |
nGroupTypesCol = nGroupTypesRow |
492 |
+ |
groupToGtypeCol => groupToGtypeRow |
493 |
+ |
gtypeMaxCutoffCol => gtypeMaxCutoffRow |
494 |
+ |
groupMaxCutoffCol => groupMaxCutoffRow |
495 |
+ |
#endif |
496 |
+ |
|
497 |
+ |
|
498 |
+ |
|
499 |
+ |
|
500 |
+ |
|
501 |
|
!! allocate the gtypeCutoffMap here. |
502 |
< |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
502 |
> |
allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol)) |
503 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
504 |
|
!! map between groups of two types |
505 |
< |
|
506 |
< |
do i = 1, nGroupTypes |
507 |
< |
do j = 1, nGroupTypes |
505 |
> |
tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol)) |
506 |
> |
|
507 |
> |
do i = 1, nGroupTypesRow |
508 |
> |
do j = 1, nGroupTypesCol |
509 |
|
|
510 |
|
select case(cutoffPolicy) |
511 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
512 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
512 |
> |
thisRcut = tradRcut |
513 |
|
case(MIX_CUTOFF_POLICY) |
514 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
514 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoffRow(i) + gtypeMaxCutoffCol(j)) |
515 |
|
case(MAX_CUTOFF_POLICY) |
516 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
516 |
> |
thisRcut = max(gtypeMaxCutoffRow(i), gtypeMaxCutoffCol(j)) |
517 |
|
case default |
518 |
|
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
519 |
|
return |
521 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
522 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
523 |
|
skin = defaultRlist - defaultRcut |
524 |
+ |
listSkin = skin ! set neighbor list skin thickness |
525 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
526 |
|
|
527 |
+ |
! sanity check |
528 |
+ |
|
529 |
+ |
if (haveDefaultCutoffs) then |
530 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
531 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
532 |
+ |
endif |
533 |
+ |
endif |
534 |
|
enddo |
535 |
|
enddo |
536 |
+ |
if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow) |
537 |
+ |
if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow) |
538 |
+ |
if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff) |
539 |
+ |
#ifdef IS_MPI |
540 |
+ |
if(associated(groupMaxCutoffCol)) deallocate(groupMaxCutoffCol) |
541 |
+ |
if(associated(gtypeMaxCutoffCol)) deallocate(gtypeMaxCutoffCol) |
542 |
+ |
#endif |
543 |
+ |
groupMaxCutoffCol => null() |
544 |
+ |
gtypeMaxCutoffCol => null() |
545 |
|
|
546 |
|
haveGtypeCutoffMap = .true. |
547 |
|
end subroutine createGtypeCutoffMap |
554 |
|
defaultRsw = defRsw |
555 |
|
defaultRlist = defRlist |
556 |
|
cutoffPolicy = cutPolicy |
557 |
+ |
|
558 |
+ |
haveDefaultCutoffs = .true. |
559 |
|
end subroutine setDefaultCutoffs |
560 |
|
|
561 |
|
subroutine setCutoffPolicy(cutPolicy) |
644 |
|
integer, intent(out) :: thisStat |
645 |
|
integer :: my_status, nMatches |
646 |
|
integer, pointer :: MatchList(:) => null() |
511 |
– |
real(kind=dp) :: rcut, rrf, rt, dielect |
647 |
|
|
648 |
|
!! assume things are copacetic, unless they aren't |
649 |
|
thisStat = 0 |
679 |
|
|
680 |
|
haveSaneForceField = .true. |
681 |
|
|
547 |
– |
!! check to make sure the reaction field setting makes sense |
548 |
– |
|
549 |
– |
if (FF_uses_Dipoles) then |
550 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
551 |
– |
dielect = getDielect() |
552 |
– |
call initialize_rf(dielect) |
553 |
– |
endif |
554 |
– |
else |
555 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) then |
556 |
– |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
557 |
– |
thisStat = -1 |
558 |
– |
haveSaneForceField = .false. |
559 |
– |
return |
560 |
– |
endif |
561 |
– |
endif |
562 |
– |
|
682 |
|
if (FF_uses_EAM) then |
683 |
|
call init_EAM_FF(my_status) |
684 |
|
if (my_status /= 0) then |
689 |
|
end if |
690 |
|
endif |
691 |
|
|
573 |
– |
if (FF_uses_GayBerne) then |
574 |
– |
call check_gb_pair_FF(my_status) |
575 |
– |
if (my_status .ne. 0) then |
576 |
– |
thisStat = -1 |
577 |
– |
haveSaneForceField = .false. |
578 |
– |
return |
579 |
– |
endif |
580 |
– |
endif |
581 |
– |
|
692 |
|
if (.not. haveNeighborList) then |
693 |
|
!! Create neighbor lists |
694 |
|
call expandNeighborList(nLocal, my_status) |
722 |
|
|
723 |
|
!! Stress Tensor |
724 |
|
real( kind = dp), dimension(9) :: tau |
725 |
< |
real ( kind = dp ) :: pot |
725 |
> |
real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
726 |
|
logical ( kind = 2) :: do_pot_c, do_stress_c |
727 |
|
logical :: do_pot |
728 |
|
logical :: do_stress |
729 |
|
logical :: in_switching_region |
730 |
|
#ifdef IS_MPI |
731 |
< |
real( kind = DP ) :: pot_local |
731 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
732 |
|
integer :: nAtomsInRow |
733 |
|
integer :: nAtomsInCol |
734 |
|
integer :: nprocs |
743 |
|
integer :: nlist |
744 |
|
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
745 |
|
real( kind = DP ) :: sw, dswdr, swderiv, mf |
746 |
+ |
real( kind = DP ) :: rVal |
747 |
|
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
748 |
+ |
real(kind=dp), dimension(3) :: fstrs, f2strs |
749 |
|
real(kind=dp) :: rfpot, mu_i, virial |
750 |
|
integer :: me_i, me_j, n_in_i, n_in_j |
751 |
|
logical :: is_dp_i |
755 |
|
integer :: propPack_i, propPack_j |
756 |
|
integer :: loopStart, loopEnd, loop |
757 |
|
integer :: iHash |
758 |
< |
real(kind=dp) :: listSkin = 1.0 |
758 |
> |
integer :: i1 |
759 |
> |
|
760 |
|
|
761 |
|
!! initialize local variables |
762 |
|
|
881 |
|
me_j = atid(j) |
882 |
|
call get_interatomic_vector(q_group(:,i), & |
883 |
|
q_group(:,j), d_grp, rgrpsq) |
884 |
< |
#endif |
884 |
> |
#endif |
885 |
|
|
886 |
< |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
886 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rListsq) then |
887 |
|
if (update_nlist) then |
888 |
|
nlist = nlist + 1 |
889 |
|
|
903 |
|
|
904 |
|
list(nlist) = j |
905 |
|
endif |
906 |
+ |
|
907 |
+ |
if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then |
908 |
|
|
909 |
< |
if (loop .eq. PAIR_LOOP) then |
910 |
< |
vij = 0.0d0 |
911 |
< |
fij(1:3) = 0.0d0 |
912 |
< |
endif |
913 |
< |
|
914 |
< |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
915 |
< |
in_switching_region) |
916 |
< |
|
917 |
< |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
918 |
< |
|
919 |
< |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
920 |
< |
|
921 |
< |
atom1 = groupListRow(ia) |
922 |
< |
|
923 |
< |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
924 |
< |
|
925 |
< |
atom2 = groupListCol(jb) |
926 |
< |
|
927 |
< |
if (skipThisPair(atom1, atom2)) cycle inner |
928 |
< |
|
929 |
< |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
930 |
< |
d_atm(1:3) = d_grp(1:3) |
931 |
< |
ratmsq = rgrpsq |
932 |
< |
else |
909 |
> |
if (loop .eq. PAIR_LOOP) then |
910 |
> |
vij = 0.0d0 |
911 |
> |
fij(1:3) = 0.0d0 |
912 |
> |
endif |
913 |
> |
|
914 |
> |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
915 |
> |
in_switching_region) |
916 |
> |
|
917 |
> |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
918 |
> |
|
919 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
920 |
> |
|
921 |
> |
atom1 = groupListRow(ia) |
922 |
> |
|
923 |
> |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
924 |
> |
|
925 |
> |
atom2 = groupListCol(jb) |
926 |
> |
|
927 |
> |
if (skipThisPair(atom1, atom2)) cycle inner |
928 |
> |
|
929 |
> |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
930 |
> |
d_atm(1:3) = d_grp(1:3) |
931 |
> |
ratmsq = rgrpsq |
932 |
> |
else |
933 |
|
#ifdef IS_MPI |
934 |
< |
call get_interatomic_vector(q_Row(:,atom1), & |
935 |
< |
q_Col(:,atom2), d_atm, ratmsq) |
934 |
> |
call get_interatomic_vector(q_Row(:,atom1), & |
935 |
> |
q_Col(:,atom2), d_atm, ratmsq) |
936 |
|
#else |
937 |
< |
call get_interatomic_vector(q(:,atom1), & |
938 |
< |
q(:,atom2), d_atm, ratmsq) |
937 |
> |
call get_interatomic_vector(q(:,atom1), & |
938 |
> |
q(:,atom2), d_atm, ratmsq) |
939 |
|
#endif |
940 |
< |
endif |
941 |
< |
|
942 |
< |
if (loop .eq. PREPAIR_LOOP) then |
940 |
> |
endif |
941 |
> |
|
942 |
> |
if (loop .eq. PREPAIR_LOOP) then |
943 |
|
#ifdef IS_MPI |
944 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
945 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
946 |
< |
eFrame, A, f, t, pot_local) |
944 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
945 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
946 |
> |
eFrame, A, f, t, pot_local) |
947 |
|
#else |
948 |
< |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
949 |
< |
rgrpsq, d_grp, do_pot, do_stress, & |
950 |
< |
eFrame, A, f, t, pot) |
948 |
> |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
949 |
> |
rgrpsq, d_grp, do_pot, do_stress, & |
950 |
> |
eFrame, A, f, t, pot) |
951 |
|
#endif |
952 |
< |
else |
952 |
> |
else |
953 |
|
#ifdef IS_MPI |
954 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
955 |
< |
do_pot, & |
956 |
< |
eFrame, A, f, t, pot_local, vpair, fpair) |
954 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
955 |
> |
do_pot, eFrame, A, f, t, pot_local, vpair, & |
956 |
> |
fpair, d_grp, rgrp, fstrs) |
957 |
|
#else |
958 |
< |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
959 |
< |
do_pot, & |
960 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
958 |
> |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
959 |
> |
do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
960 |
> |
d_grp, rgrp, fstrs) |
961 |
|
#endif |
962 |
+ |
f2strs(1:3) = f2strs(1:3) + fstrs(1:3) |
963 |
+ |
vij = vij + vpair |
964 |
+ |
fij(1:3) = fij(1:3) + fpair(1:3) |
965 |
+ |
endif |
966 |
+ |
enddo inner |
967 |
+ |
enddo |
968 |
|
|
969 |
< |
vij = vij + vpair |
970 |
< |
fij(1:3) = fij(1:3) + fpair(1:3) |
971 |
< |
endif |
972 |
< |
enddo inner |
973 |
< |
enddo |
974 |
< |
|
975 |
< |
if (loop .eq. PAIR_LOOP) then |
976 |
< |
if (in_switching_region) then |
977 |
< |
swderiv = vij*dswdr/rgrp |
978 |
< |
fij(1) = fij(1) + swderiv*d_grp(1) |
858 |
< |
fij(2) = fij(2) + swderiv*d_grp(2) |
859 |
< |
fij(3) = fij(3) + swderiv*d_grp(3) |
860 |
< |
|
861 |
< |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
862 |
< |
atom1=groupListRow(ia) |
863 |
< |
mf = mfactRow(atom1) |
969 |
> |
if (loop .eq. PAIR_LOOP) then |
970 |
> |
if (in_switching_region) then |
971 |
> |
swderiv = vij*dswdr/rgrp |
972 |
> |
fij(1) = fij(1) + swderiv*d_grp(1) |
973 |
> |
fij(2) = fij(2) + swderiv*d_grp(2) |
974 |
> |
fij(3) = fij(3) + swderiv*d_grp(3) |
975 |
> |
|
976 |
> |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
977 |
> |
atom1=groupListRow(ia) |
978 |
> |
mf = mfactRow(atom1) |
979 |
|
#ifdef IS_MPI |
980 |
< |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
981 |
< |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
982 |
< |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
980 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
981 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
982 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
983 |
|
#else |
984 |
< |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
985 |
< |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
986 |
< |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
984 |
> |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
985 |
> |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
986 |
> |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
987 |
|
#endif |
988 |
< |
enddo |
989 |
< |
|
990 |
< |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
991 |
< |
atom2=groupListCol(jb) |
992 |
< |
mf = mfactCol(atom2) |
988 |
> |
enddo |
989 |
> |
|
990 |
> |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
991 |
> |
atom2=groupListCol(jb) |
992 |
> |
mf = mfactCol(atom2) |
993 |
|
#ifdef IS_MPI |
994 |
< |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
995 |
< |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
996 |
< |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
994 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
995 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
996 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
997 |
|
#else |
998 |
< |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
999 |
< |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1000 |
< |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
998 |
> |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
999 |
> |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
1000 |
> |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
1001 |
|
#endif |
1002 |
< |
enddo |
1003 |
< |
endif |
1002 |
> |
enddo |
1003 |
> |
endif |
1004 |
|
|
1005 |
< |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1005 |
> |
if (do_stress) call add_stress_tensor(d_grp, fij) |
1006 |
> |
endif |
1007 |
|
endif |
1008 |
< |
end if |
1008 |
> |
endif |
1009 |
|
enddo |
1010 |
+ |
|
1011 |
|
enddo outer |
1012 |
|
|
1013 |
|
if (update_nlist) then |
1067 |
|
|
1068 |
|
if (do_pot) then |
1069 |
|
! scatter/gather pot_row into the members of my column |
1070 |
< |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
1071 |
< |
|
1070 |
> |
do i = 1,LR_POT_TYPES |
1071 |
> |
call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
1072 |
> |
end do |
1073 |
|
! scatter/gather pot_local into all other procs |
1074 |
|
! add resultant to get total pot |
1075 |
|
do i = 1, nlocal |
1076 |
< |
pot_local = pot_local + pot_Temp(i) |
1076 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
1077 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1078 |
|
enddo |
1079 |
|
|
1080 |
|
pot_Temp = 0.0_DP |
1081 |
< |
|
1082 |
< |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
1081 |
> |
do i = 1,LR_POT_TYPES |
1082 |
> |
call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1083 |
> |
end do |
1084 |
|
do i = 1, nlocal |
1085 |
< |
pot_local = pot_local + pot_Temp(i) |
1085 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1086 |
> |
+ pot_Temp(1:LR_POT_TYPES,i) |
1087 |
|
enddo |
1088 |
|
|
1089 |
|
endif |
1090 |
|
#endif |
1091 |
|
|
1092 |
< |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
1092 |
> |
if (SIM_requires_postpair_calc) then |
1093 |
> |
do i = 1, nlocal |
1094 |
> |
|
1095 |
> |
! we loop only over the local atoms, so we don't need row and column |
1096 |
> |
! lookups for the types |
1097 |
> |
|
1098 |
> |
me_i = atid(i) |
1099 |
> |
|
1100 |
> |
! is the atom electrostatic? See if it would have an |
1101 |
> |
! electrostatic interaction with itself |
1102 |
> |
iHash = InteractionHash(me_i,me_i) |
1103 |
|
|
1104 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
974 |
< |
|
1104 |
> |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1105 |
|
#ifdef IS_MPI |
1106 |
< |
call scatter(rf_Row,rf,plan_atom_row_3d) |
1107 |
< |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
978 |
< |
do i = 1,nlocal |
979 |
< |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
980 |
< |
end do |
981 |
< |
#endif |
982 |
< |
|
983 |
< |
do i = 1, nLocal |
984 |
< |
|
985 |
< |
rfpot = 0.0_DP |
986 |
< |
#ifdef IS_MPI |
987 |
< |
me_i = atid_row(i) |
1106 |
> |
call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
1107 |
> |
t, do_pot) |
1108 |
|
#else |
1109 |
< |
me_i = atid(i) |
1109 |
> |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
1110 |
> |
t, do_pot) |
1111 |
|
#endif |
1112 |
< |
iHash = InteractionHash(me_i,me_j) |
1112 |
> |
endif |
1113 |
> |
|
1114 |
> |
|
1115 |
> |
if (electrostaticSummationMethod.eq.REACTION_FIELD) then |
1116 |
|
|
1117 |
< |
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1118 |
< |
|
1119 |
< |
mu_i = getDipoleMoment(me_i) |
1120 |
< |
|
1121 |
< |
!! The reaction field needs to include a self contribution |
1122 |
< |
!! to the field: |
1123 |
< |
call accumulate_self_rf(i, mu_i, eFrame) |
1124 |
< |
!! Get the reaction field contribution to the |
1125 |
< |
!! potential and torques: |
1126 |
< |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
1117 |
> |
! loop over the excludes to accumulate RF stuff we've |
1118 |
> |
! left out of the normal pair loop |
1119 |
> |
|
1120 |
> |
do i1 = 1, nSkipsForAtom(i) |
1121 |
> |
j = skipsForAtom(i, i1) |
1122 |
> |
|
1123 |
> |
! prevent overcounting of the skips |
1124 |
> |
if (i.lt.j) then |
1125 |
> |
call get_interatomic_vector(q(:,i), & |
1126 |
> |
q(:,j), d_atm, ratmsq) |
1127 |
> |
rVal = dsqrt(ratmsq) |
1128 |
> |
call get_switch(ratmsq, sw, dswdr, rVal, group_switch, & |
1129 |
> |
in_switching_region) |
1130 |
|
#ifdef IS_MPI |
1131 |
< |
pot_local = pot_local + rfpot |
1131 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1132 |
> |
vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot) |
1133 |
|
#else |
1134 |
< |
pot = pot + rfpot |
1135 |
< |
|
1136 |
< |
#endif |
1137 |
< |
endif |
1138 |
< |
enddo |
1139 |
< |
endif |
1134 |
> |
call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, & |
1135 |
> |
vpair, pot(ELECTROSTATIC_POT), f, t, do_pot) |
1136 |
> |
#endif |
1137 |
> |
endif |
1138 |
> |
enddo |
1139 |
> |
endif |
1140 |
> |
enddo |
1141 |
|
endif |
1142 |
< |
|
1014 |
< |
|
1142 |
> |
|
1143 |
|
#ifdef IS_MPI |
1144 |
< |
|
1144 |
> |
|
1145 |
|
if (do_pot) then |
1146 |
< |
pot = pot + pot_local |
1147 |
< |
!! we assume the c code will do the allreduce to get the total potential |
1020 |
< |
!! we could do it right here if we needed to... |
1146 |
> |
call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, & |
1147 |
> |
mpi_comm_world,mpi_err) |
1148 |
|
endif |
1149 |
< |
|
1149 |
> |
|
1150 |
|
if (do_stress) then |
1151 |
|
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
1152 |
|
mpi_comm_world,mpi_err) |
1153 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
1154 |
|
mpi_comm_world,mpi_err) |
1155 |
|
endif |
1156 |
< |
|
1156 |
> |
|
1157 |
|
#else |
1158 |
< |
|
1158 |
> |
|
1159 |
|
if (do_stress) then |
1160 |
|
tau = tau_Temp |
1161 |
|
virial = virial_Temp |
1162 |
|
endif |
1163 |
< |
|
1163 |
> |
|
1164 |
|
#endif |
1165 |
< |
|
1165 |
> |
|
1166 |
|
end subroutine do_force_loop |
1167 |
|
|
1168 |
+ |
!!$ subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1169 |
+ |
!!$ eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
1170 |
|
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
1171 |
< |
eFrame, A, f, t, pot, vpair, fpair) |
1171 |
> |
eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, fstrs) |
1172 |
|
|
1173 |
< |
real( kind = dp ) :: pot, vpair, sw |
1173 |
> |
real( kind = dp ) :: vpair, sw |
1174 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1175 |
|
real( kind = dp ), dimension(3) :: fpair |
1176 |
+ |
real( kind = dp ), dimension(3) :: fstrs |
1177 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
1178 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1179 |
|
real( kind = dp ), dimension(9,nLocal) :: A |
1183 |
|
logical, intent(inout) :: do_pot |
1184 |
|
integer, intent(in) :: i, j |
1185 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1186 |
< |
real ( kind = dp ) :: r |
1186 |
> |
real ( kind = dp ), intent(inout) :: r_grp |
1187 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1188 |
+ |
real ( kind = dp ), intent(inout) :: d_grp(3) |
1189 |
+ |
real ( kind = dp ) :: r |
1190 |
|
integer :: me_i, me_j |
1191 |
|
|
1192 |
|
integer :: iHash |
1204 |
|
#endif |
1205 |
|
|
1206 |
|
iHash = InteractionHash(me_i, me_j) |
1207 |
< |
|
1207 |
> |
|
1208 |
|
if ( iand(iHash, LJ_PAIR).ne.0 ) then |
1209 |
< |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
1209 |
> |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1210 |
> |
pot(VDW_POT), f, do_pot) |
1211 |
|
endif |
1212 |
< |
|
1212 |
> |
|
1213 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1214 |
+ |
!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1215 |
+ |
!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
1216 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1217 |
< |
pot, eFrame, f, t, do_pot) |
1082 |
< |
|
1083 |
< |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1084 |
< |
|
1085 |
< |
! CHECK ME (RF needs to know about all electrostatic types) |
1086 |
< |
call accumulate_rf(i, j, r, eFrame, sw) |
1087 |
< |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
1088 |
< |
endif |
1089 |
< |
|
1217 |
> |
pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, fstrs) |
1218 |
|
endif |
1219 |
< |
|
1219 |
> |
|
1220 |
|
if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1221 |
|
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1222 |
< |
pot, A, f, t, do_pot) |
1222 |
> |
pot(HB_POT), A, f, t, do_pot) |
1223 |
|
endif |
1224 |
< |
|
1224 |
> |
|
1225 |
|
if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1226 |
|
call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1227 |
< |
pot, A, f, t, do_pot) |
1227 |
> |
pot(HB_POT), A, f, t, do_pot) |
1228 |
|
endif |
1229 |
< |
|
1229 |
> |
|
1230 |
|
if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1231 |
|
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1232 |
< |
pot, A, f, t, do_pot) |
1232 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1233 |
|
endif |
1234 |
|
|
1235 |
|
if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then |
1236 |
< |
! call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1237 |
< |
! pot, A, f, t, do_pot) |
1236 |
> |
call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1237 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1238 |
|
endif |
1239 |
< |
|
1239 |
> |
|
1240 |
|
if ( iand(iHash, EAM_PAIR).ne.0 ) then |
1241 |
< |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
1242 |
< |
do_pot) |
1241 |
> |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1242 |
> |
pot(METALLIC_POT), f, do_pot) |
1243 |
|
endif |
1244 |
< |
|
1244 |
> |
|
1245 |
|
if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1246 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1247 |
< |
pot, A, f, t, do_pot) |
1247 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1248 |
|
endif |
1249 |
< |
|
1249 |
> |
|
1250 |
|
if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1251 |
|
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1252 |
< |
pot, A, f, t, do_pot) |
1252 |
> |
pot(VDW_POT), A, f, t, do_pot) |
1253 |
|
endif |
1254 |
< |
|
1254 |
> |
|
1255 |
|
end subroutine do_pair |
1256 |
|
|
1257 |
|
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1258 |
|
do_pot, do_stress, eFrame, A, f, t, pot) |
1259 |
|
|
1260 |
< |
real( kind = dp ) :: pot, sw |
1260 |
> |
real( kind = dp ) :: sw |
1261 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1262 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1263 |
|
real (kind=dp), dimension(9,nLocal) :: A |
1264 |
|
real (kind=dp), dimension(3,nLocal) :: f |
1293 |
|
|
1294 |
|
subroutine do_preforce(nlocal,pot) |
1295 |
|
integer :: nlocal |
1296 |
< |
real( kind = dp ) :: pot |
1296 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1297 |
|
|
1298 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1299 |
< |
call calc_EAM_preforce_Frho(nlocal,pot) |
1299 |
> |
call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT)) |
1300 |
|
endif |
1301 |
|
|
1302 |
|
|
1382 |
|
pot_Col = 0.0_dp |
1383 |
|
pot_Temp = 0.0_dp |
1384 |
|
|
1256 |
– |
rf_Row = 0.0_dp |
1257 |
– |
rf_Col = 0.0_dp |
1258 |
– |
rf_Temp = 0.0_dp |
1259 |
– |
|
1385 |
|
#endif |
1386 |
|
|
1387 |
|
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1388 |
|
call clean_EAM() |
1389 |
|
endif |
1390 |
|
|
1266 |
– |
rf = 0.0_dp |
1391 |
|
tau_Temp = 0.0_dp |
1392 |
|
virial_Temp = 0.0_dp |
1393 |
|
end subroutine zero_work_arrays |
1484 |
|
doesit = FF_uses_EAM |
1485 |
|
end function FF_RequiresPrepairCalc |
1486 |
|
|
1363 |
– |
function FF_RequiresPostpairCalc() result(doesit) |
1364 |
– |
logical :: doesit |
1365 |
– |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1366 |
– |
end function FF_RequiresPostpairCalc |
1367 |
– |
|
1487 |
|
#ifdef PROFILE |
1488 |
|
function getforcetime() result(totalforcetime) |
1489 |
|
real(kind=dp) :: totalforcetime |