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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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!! @version $Id: doForces.F90,v 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $ |
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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 |
+ |
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 |
93 |
– |
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 |
97 |
– |
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 :: electrostaticSummationMethod |
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 |
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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 |
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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 |
< |
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277 |
< |
nAtypes = getSize(atypes) |
278 |
< |
|
276 |
> |
#ifdef IS_MPI |
277 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
> |
#endif |
279 |
> |
nAtypes = getSize(atypes) |
280 |
> |
! Set all of the initial cutoffs to zero. |
281 |
> |
atypeMaxCutoff = 0.0_dp |
282 |
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do i = 1, nAtypes |
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 |
< |
if (i_is_LJ) then |
292 |
< |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
293 |
< |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
283 |
> |
if (SimHasAtype(i)) then |
284 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
285 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
286 |
> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
287 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
288 |
> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
289 |
> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
290 |
> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
291 |
> |
|
292 |
> |
|
293 |
> |
if (haveDefaultCutoffs) then |
294 |
> |
atypeMaxCutoff(i) = defaultRcut |
295 |
> |
else |
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 |
> |
endif |
325 |
> |
|
326 |
> |
|
327 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
328 |
> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
329 |
> |
endif |
330 |
> |
|
331 |
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endif |
332 |
< |
if (i_is_Elect) then |
333 |
< |
thisCut = |
334 |
< |
|
332 |
> |
enddo |
333 |
> |
|
334 |
> |
nGroupTypes = 0 |
335 |
> |
|
336 |
> |
istart = 1 |
337 |
> |
#ifdef IS_MPI |
338 |
> |
iend = nGroupsInRow |
339 |
> |
#else |
340 |
> |
iend = nGroups |
341 |
> |
#endif |
342 |
> |
|
343 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
344 |
> |
if(.not.allocated(groupToGtype)) then |
345 |
> |
allocate(groupToGtype(iend)) |
346 |
> |
allocate(groupMaxCutoff(iend)) |
347 |
> |
allocate(gtypeMaxCutoff(iend)) |
348 |
> |
groupMaxCutoff = 0.0_dp |
349 |
> |
gtypeMaxCutoff = 0.0_dp |
350 |
> |
endif |
351 |
> |
!! first we do a single loop over the cutoff groups to find the |
352 |
> |
!! largest cutoff for any atypes present in this group. We also |
353 |
> |
!! create gtypes at this point. |
354 |
> |
|
355 |
> |
tol = 1.0d-6 |
356 |
> |
|
357 |
> |
do i = istart, iend |
358 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
359 |
> |
groupMaxCutoff(i) = 0.0_dp |
360 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
361 |
> |
atom1 = groupListRow(ia) |
362 |
> |
#ifdef IS_MPI |
363 |
> |
me_i = atid_row(atom1) |
364 |
> |
#else |
365 |
> |
me_i = atid(atom1) |
366 |
> |
#endif |
367 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
368 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
369 |
> |
endif |
370 |
> |
enddo |
371 |
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|
372 |
+ |
if (nGroupTypes.eq.0) then |
373 |
+ |
nGroupTypes = nGroupTypes + 1 |
374 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
375 |
+ |
groupToGtype(i) = nGroupTypes |
376 |
+ |
else |
377 |
+ |
GtypeFound = .false. |
378 |
+ |
do g = 1, nGroupTypes |
379 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
380 |
+ |
groupToGtype(i) = g |
381 |
+ |
GtypeFound = .true. |
382 |
+ |
endif |
383 |
+ |
enddo |
384 |
+ |
if (.not.GtypeFound) then |
385 |
+ |
nGroupTypes = nGroupTypes + 1 |
386 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
387 |
+ |
groupToGtype(i) = nGroupTypes |
388 |
+ |
endif |
389 |
+ |
endif |
390 |
+ |
enddo |
391 |
|
|
392 |
+ |
!! allocate the gtypeCutoffMap here. |
393 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
394 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
395 |
+ |
!! map between groups of two types |
396 |
+ |
|
397 |
+ |
do i = 1, nGroupTypes |
398 |
+ |
do j = 1, nGroupTypes |
399 |
+ |
|
400 |
+ |
select case(cutoffPolicy) |
401 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
402 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
403 |
+ |
case(MIX_CUTOFF_POLICY) |
404 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
405 |
+ |
case(MAX_CUTOFF_POLICY) |
406 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
407 |
+ |
case default |
408 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
409 |
+ |
return |
410 |
+ |
end select |
411 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
412 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
413 |
+ |
skin = defaultRlist - defaultRcut |
414 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
415 |
|
|
416 |
< |
haveGtypeCutoffMap = .true. |
416 |
> |
! sanity check |
417 |
> |
|
418 |
> |
if (haveDefaultCutoffs) then |
419 |
> |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
420 |
> |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
421 |
> |
endif |
422 |
> |
endif |
423 |
> |
enddo |
424 |
> |
enddo |
425 |
> |
|
426 |
> |
haveGtypeCutoffMap = .true. |
427 |
|
end subroutine createGtypeCutoffMap |
428 |
< |
|
428 |
> |
|
429 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
430 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
431 |
|
integer, intent(in) :: cutPolicy |
434 |
|
defaultRsw = defRsw |
435 |
|
defaultRlist = defRlist |
436 |
|
cutoffPolicy = cutPolicy |
437 |
+ |
|
438 |
+ |
haveDefaultCutoffs = .true. |
439 |
|
end subroutine setDefaultCutoffs |
440 |
|
|
441 |
|
subroutine setCutoffPolicy(cutPolicy) |
443 |
|
integer, intent(in) :: cutPolicy |
444 |
|
cutoffPolicy = cutPolicy |
445 |
|
call createGtypeCutoffMap() |
446 |
< |
|
302 |
< |
end subroutine setDefaultCutoffs |
446 |
> |
end subroutine setCutoffPolicy |
447 |
|
|
448 |
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|
449 |
|
subroutine setSimVariables() |
450 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
451 |
|
SIM_uses_EAM = SimUsesEAM() |
308 |
– |
SIM_uses_RF = SimUsesRF() |
452 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
453 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
454 |
|
SIM_uses_PBC = SimUsesPBC() |
489 |
|
call setSimVariables() |
490 |
|
endif |
491 |
|
|
492 |
< |
if (.not. haveRlist) then |
493 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
494 |
< |
error = -1 |
495 |
< |
return |
496 |
< |
endif |
492 |
> |
! if (.not. haveRlist) then |
493 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
494 |
> |
! error = -1 |
495 |
> |
! return |
496 |
> |
! endif |
497 |
|
|
498 |
|
if (.not. haveNeighborList) then |
499 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
518 |
|
end subroutine doReadyCheck |
519 |
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|
520 |
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|
521 |
< |
subroutine init_FF(use_RF_c, thisStat) |
521 |
> |
subroutine init_FF(thisESM, thisStat) |
522 |
|
|
523 |
< |
logical, intent(in) :: use_RF_c |
381 |
< |
|
523 |
> |
integer, intent(in) :: thisESM |
524 |
|
integer, intent(out) :: thisStat |
525 |
|
integer :: my_status, nMatches |
526 |
|
integer, pointer :: MatchList(:) => null() |
529 |
|
!! assume things are copacetic, unless they aren't |
530 |
|
thisStat = 0 |
531 |
|
|
532 |
< |
!! Fortran's version of a cast: |
391 |
< |
FF_uses_RF = use_RF_c |
532 |
> |
electrostaticSummationMethod = thisESM |
533 |
|
|
534 |
|
!! init_FF is called *after* all of the atom types have been |
535 |
|
!! defined in atype_module using the new_atype subroutine. |
560 |
|
|
561 |
|
haveSaneForceField = .true. |
562 |
|
|
563 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
563 |
> |
!! check to make sure the reaction field setting makes sense |
564 |
|
|
565 |
|
if (FF_uses_Dipoles) then |
566 |
< |
if (FF_uses_RF) then |
566 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
567 |
|
dielect = getDielect() |
568 |
|
call initialize_rf(dielect) |
569 |
|
endif |
570 |
|
else |
571 |
< |
if (FF_uses_RF) then |
571 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
572 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
573 |
|
thisStat = -1 |
574 |
|
haveSaneForceField = .false. |
750 |
|
#endif |
751 |
|
outer: do i = istart, iend |
752 |
|
|
612 |
– |
#ifdef IS_MPI |
613 |
– |
me_i = atid_row(i) |
614 |
– |
#else |
615 |
– |
me_i = atid(i) |
616 |
– |
#endif |
617 |
– |
|
753 |
|
if (update_nlist) point(i) = nlist + 1 |
754 |
|
|
755 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
784 |
|
me_j = atid(j) |
785 |
|
call get_interatomic_vector(q_group(:,i), & |
786 |
|
q_group(:,j), d_grp, rgrpsq) |
787 |
< |
#endif |
787 |
> |
#endif |
788 |
|
|
789 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
789 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
790 |
|
if (update_nlist) then |
791 |
|
nlist = nlist + 1 |
792 |
|
|
986 |
|
|
987 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
988 |
|
|
989 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
989 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
990 |
|
|
991 |
|
#ifdef IS_MPI |
992 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1070 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1071 |
|
real ( kind = dp ) :: r |
1072 |
|
real ( kind = dp ), intent(inout) :: d(3) |
938 |
– |
real ( kind = dp ) :: ebalance |
1073 |
|
integer :: me_i, me_j |
1074 |
|
|
1075 |
|
integer :: iHash |
1096 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1097 |
|
pot, eFrame, f, t, do_pot) |
1098 |
|
|
1099 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1099 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1100 |
|
|
1101 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1102 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1159 |
|
|
1160 |
|
integer :: me_i, me_j, iHash |
1161 |
|
|
1162 |
+ |
r = sqrt(rijsq) |
1163 |
+ |
|
1164 |
|
#ifdef IS_MPI |
1165 |
|
me_i = atid_row(i) |
1166 |
|
me_j = atid_col(j) |
1378 |
|
|
1379 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1380 |
|
logical :: doesit |
1381 |
< |
doesit = FF_uses_RF |
1381 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1382 |
|
end function FF_RequiresPostpairCalc |
1383 |
|
|
1384 |
|
#ifdef PROFILE |