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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 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $ |
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!! @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 $ |
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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 |
73 |
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|
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#define __FORTRAN90 |
75 |
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#include "UseTheForce/fSwitchingFunction.h" |
76 |
+ |
#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 |
82 |
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INTEGER, PARAMETER:: PAIR_LOOP = 2 |
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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. |
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|
91 |
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logical, save :: FF_uses_DirectionalAtoms |
92 |
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logical, save :: FF_uses_Dipoles |
93 |
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logical, save :: FF_uses_GayBerne |
94 |
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logical, save :: FF_uses_EAM |
91 |
– |
logical, save :: FF_uses_RF |
95 |
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|
96 |
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logical, save :: SIM_uses_DirectionalAtoms |
97 |
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logical, save :: SIM_uses_EAM |
95 |
– |
logical, save :: SIM_uses_RF |
98 |
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logical, save :: SIM_requires_postpair_calc |
99 |
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logical, save :: SIM_requires_prepair_calc |
100 |
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logical, save :: SIM_uses_PBC |
101 |
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|
102 |
+ |
integer, save :: electrostaticSummationMethod |
103 |
+ |
|
104 |
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public :: init_FF |
105 |
+ |
public :: setDefaultCutoffs |
106 |
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public :: do_force_loop |
107 |
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public :: createInteractionHash |
108 |
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public :: createGtypeCutoffMap |
109 |
+ |
public :: getStickyCut |
110 |
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public :: getStickyPowerCut |
111 |
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public :: getGayBerneCut |
112 |
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public :: getEAMCut |
113 |
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public :: getShapeCut |
114 |
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|
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#ifdef PROFILE |
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public :: getforcetime |
132 |
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real(kind=dp) :: rlistsq |
133 |
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end type gtypeCutoffs |
134 |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
135 |
+ |
|
136 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
137 |
+ |
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
138 |
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|
139 |
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contains |
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|
159 |
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logical :: j_is_GB |
160 |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
162 |
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|
162 |
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real(kind=dp) :: myRcut |
163 |
> |
|
164 |
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status = 0 |
165 |
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|
166 |
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if (.not. associated(atypes)) then |
193 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
194 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
195 |
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|
182 |
– |
if (i_is_LJ) then |
183 |
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thisCut = getDefaultLJCutoff(i) |
184 |
– |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
185 |
– |
endif |
186 |
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|
187 |
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|
188 |
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|
196 |
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do j = i, nAtypes |
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|
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iHash = 0 |
245 |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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248 |
< |
subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat) |
248 |
> |
subroutine createGtypeCutoffMap(stat) |
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|
250 |
< |
real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
251 |
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integer, intent(out) :: stat |
250 |
> |
integer, intent(out), optional :: stat |
251 |
> |
logical :: i_is_LJ |
252 |
> |
logical :: i_is_Elect |
253 |
> |
logical :: i_is_Sticky |
254 |
> |
logical :: i_is_StickyP |
255 |
> |
logical :: i_is_GB |
256 |
> |
logical :: i_is_EAM |
257 |
> |
logical :: i_is_Shape |
258 |
> |
logical :: GtypeFound |
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|
260 |
< |
integer :: myStatus, nAtypes |
260 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
261 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
262 |
> |
integer :: nGroupsInRow |
263 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
264 |
> |
real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
267 |
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if (.not. haveInteractionHash) then |
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return |
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endif |
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endif |
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|
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#ifdef IS_MPI |
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> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
277 |
> |
#endif |
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nAtypes = getSize(atypes) |
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|
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! Set all of the initial cutoffs to zero. |
280 |
> |
atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
282 |
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|
283 |
< |
atypeMaxCutoff(i) = |
284 |
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|
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 |
> |
|
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 |
> |
|
329 |
> |
istart = 1 |
330 |
> |
#ifdef IS_MPI |
331 |
> |
iend = nGroupsInRow |
332 |
> |
#else |
333 |
> |
iend = nGroups |
334 |
> |
#endif |
335 |
> |
|
336 |
> |
!! 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 |
> |
groupMaxCutoff = 0.0_dp |
342 |
> |
gtypeMaxCutoff = 0.0_dp |
343 |
> |
endif |
344 |
> |
!! first we do a single loop over the cutoff groups to find the |
345 |
> |
!! largest cutoff for any atypes present in this group. We also |
346 |
> |
!! create gtypes at this point. |
347 |
> |
|
348 |
> |
tol = 1.0d-6 |
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|
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+ |
do i = istart, iend |
351 |
+ |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
352 |
+ |
groupMaxCutoff(i) = 0.0_dp |
353 |
+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
354 |
+ |
atom1 = groupListRow(ia) |
355 |
+ |
#ifdef IS_MPI |
356 |
+ |
me_i = atid_row(atom1) |
357 |
+ |
#else |
358 |
+ |
me_i = atid(atom1) |
359 |
+ |
#endif |
360 |
+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
361 |
+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
362 |
+ |
endif |
363 |
+ |
enddo |
364 |
|
|
365 |
+ |
if (nGroupTypes.eq.0) then |
366 |
+ |
nGroupTypes = nGroupTypes + 1 |
367 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
368 |
+ |
groupToGtype(i) = nGroupTypes |
369 |
+ |
else |
370 |
+ |
GtypeFound = .false. |
371 |
+ |
do g = 1, nGroupTypes |
372 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
373 |
+ |
groupToGtype(i) = g |
374 |
+ |
GtypeFound = .true. |
375 |
+ |
endif |
376 |
+ |
enddo |
377 |
+ |
if (.not.GtypeFound) then |
378 |
+ |
nGroupTypes = nGroupTypes + 1 |
379 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
380 |
+ |
groupToGtype(i) = nGroupTypes |
381 |
+ |
endif |
382 |
+ |
endif |
383 |
+ |
enddo |
384 |
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|
385 |
+ |
!! allocate the gtypeCutoffMap here. |
386 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
387 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
388 |
+ |
!! map between groups of two types |
389 |
+ |
|
390 |
+ |
do i = 1, nGroupTypes |
391 |
+ |
do j = 1, nGroupTypes |
392 |
+ |
|
393 |
+ |
select case(cutoffPolicy) |
394 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
395 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
396 |
+ |
case(MIX_CUTOFF_POLICY) |
397 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
398 |
+ |
case(MAX_CUTOFF_POLICY) |
399 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
400 |
+ |
case default |
401 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
402 |
+ |
return |
403 |
+ |
end select |
404 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
405 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
406 |
+ |
skin = defaultRlist - defaultRcut |
407 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
408 |
|
|
409 |
< |
haveGtypeCutoffMap = .true. |
409 |
> |
enddo |
410 |
> |
enddo |
411 |
> |
|
412 |
> |
haveGtypeCutoffMap = .true. |
413 |
|
end subroutine createGtypeCutoffMap |
414 |
|
|
415 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
416 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
417 |
+ |
integer, intent(in) :: cutPolicy |
418 |
+ |
|
419 |
+ |
defaultRcut = defRcut |
420 |
+ |
defaultRsw = defRsw |
421 |
+ |
defaultRlist = defRlist |
422 |
+ |
cutoffPolicy = cutPolicy |
423 |
+ |
end subroutine setDefaultCutoffs |
424 |
+ |
|
425 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
426 |
+ |
|
427 |
+ |
integer, intent(in) :: cutPolicy |
428 |
+ |
cutoffPolicy = cutPolicy |
429 |
+ |
call createGtypeCutoffMap() |
430 |
+ |
end subroutine setCutoffPolicy |
431 |
+ |
|
432 |
+ |
|
433 |
|
subroutine setSimVariables() |
434 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
435 |
|
SIM_uses_EAM = SimUsesEAM() |
274 |
– |
SIM_uses_RF = SimUsesRF() |
436 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
437 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
438 |
|
SIM_uses_PBC = SimUsesPBC() |
473 |
|
call setSimVariables() |
474 |
|
endif |
475 |
|
|
476 |
< |
if (.not. haveRlist) then |
477 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
478 |
< |
error = -1 |
479 |
< |
return |
480 |
< |
endif |
476 |
> |
! if (.not. haveRlist) then |
477 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
478 |
> |
! error = -1 |
479 |
> |
! return |
480 |
> |
! endif |
481 |
|
|
482 |
|
if (.not. haveNeighborList) then |
483 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
502 |
|
end subroutine doReadyCheck |
503 |
|
|
504 |
|
|
505 |
< |
subroutine init_FF(use_RF_c, thisStat) |
505 |
> |
subroutine init_FF(thisESM, thisStat) |
506 |
|
|
507 |
< |
logical, intent(in) :: use_RF_c |
347 |
< |
|
507 |
> |
integer, intent(in) :: thisESM |
508 |
|
integer, intent(out) :: thisStat |
509 |
|
integer :: my_status, nMatches |
510 |
|
integer, pointer :: MatchList(:) => null() |
513 |
|
!! assume things are copacetic, unless they aren't |
514 |
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thisStat = 0 |
515 |
|
|
516 |
< |
!! Fortran's version of a cast: |
357 |
< |
FF_uses_RF = use_RF_c |
516 |
> |
electrostaticSummationMethod = thisESM |
517 |
|
|
518 |
|
!! init_FF is called *after* all of the atom types have been |
519 |
|
!! defined in atype_module using the new_atype subroutine. |
544 |
|
|
545 |
|
haveSaneForceField = .true. |
546 |
|
|
547 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
547 |
> |
!! check to make sure the reaction field setting makes sense |
548 |
|
|
549 |
|
if (FF_uses_Dipoles) then |
550 |
< |
if (FF_uses_RF) then |
550 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
551 |
|
dielect = getDielect() |
552 |
|
call initialize_rf(dielect) |
553 |
|
endif |
554 |
|
else |
555 |
< |
if (FF_uses_RF) then |
555 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
556 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
557 |
|
thisStat = -1 |
558 |
|
haveSaneForceField = .false. |
734 |
|
#endif |
735 |
|
outer: do i = istart, iend |
736 |
|
|
578 |
– |
#ifdef IS_MPI |
579 |
– |
me_i = atid_row(i) |
580 |
– |
#else |
581 |
– |
me_i = atid(i) |
582 |
– |
#endif |
583 |
– |
|
737 |
|
if (update_nlist) point(i) = nlist + 1 |
738 |
|
|
739 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
770 |
|
q_group(:,j), d_grp, rgrpsq) |
771 |
|
#endif |
772 |
|
|
773 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
773 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
774 |
|
if (update_nlist) then |
775 |
|
nlist = nlist + 1 |
776 |
|
|
970 |
|
|
971 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
972 |
|
|
973 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
973 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
974 |
|
|
975 |
|
#ifdef IS_MPI |
976 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1054 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1055 |
|
real ( kind = dp ) :: r |
1056 |
|
real ( kind = dp ), intent(inout) :: d(3) |
904 |
– |
real ( kind = dp ) :: ebalance |
1057 |
|
integer :: me_i, me_j |
1058 |
|
|
1059 |
|
integer :: iHash |
1080 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1081 |
|
pot, eFrame, f, t, do_pot) |
1082 |
|
|
1083 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
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) |
1143 |
|
|
1144 |
|
integer :: me_i, me_j, iHash |
1145 |
|
|
1146 |
+ |
r = sqrt(rijsq) |
1147 |
+ |
|
1148 |
|
#ifdef IS_MPI |
1149 |
|
me_i = atid_row(i) |
1150 |
|
me_j = atid_col(j) |
1362 |
|
|
1363 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1364 |
|
logical :: doesit |
1365 |
< |
doesit = FF_uses_RF |
1365 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1366 |
|
end function FF_RequiresPostpairCalc |
1367 |
|
|
1368 |
|
#ifdef PROFILE |