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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 1.37 2005-09-07 19:18:54 gezelter Exp $, $Date: 2005-09-07 19:18:54 $, $Name: not supported by cvs2svn $, $Revision: 1.37 $ |
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!! @version $Id: doForces.F90,v 1.50 2005-10-04 19:32:58 chrisfen Exp $, $Date: 2005-10-04 19:32:58 $, $Name: not supported by cvs2svn $, $Revision: 1.50 $ |
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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" |
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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 |
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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 |
94 |
– |
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 |
98 |
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logical, save :: SIM_uses_RF |
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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 |
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integer, save :: corrMethod |
103 |
> |
integer, save :: electrostaticSummationMethod |
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105 |
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public :: init_FF |
106 |
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public :: setDefaultCutoffs |
136 |
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137 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
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real(kind=dp),save :: listSkin |
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141 |
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contains |
142 |
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|
257 |
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logical :: i_is_GB |
258 |
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logical :: i_is_EAM |
259 |
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logical :: i_is_Shape |
260 |
+ |
logical :: GtypeFound |
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262 |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
263 |
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integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
264 |
+ |
integer :: nGroupsInRow |
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real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
266 |
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real(kind=dp) :: biggestAtypeCutoff |
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|
274 |
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return |
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endif |
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endif |
277 |
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277 |
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#ifdef IS_MPI |
278 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
279 |
> |
#endif |
280 |
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nAtypes = getSize(atypes) |
281 |
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|
281 |
> |
! Set all of the initial cutoffs to zero. |
282 |
> |
atypeMaxCutoff = 0.0_dp |
283 |
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do i = 1, nAtypes |
284 |
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if (SimHasAtype(i)) then |
285 |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
290 |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
291 |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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|
293 |
< |
atypeMaxCutoff(i) = 0.0_dp |
294 |
< |
if (i_is_LJ) then |
295 |
< |
thisRcut = getSigma(i) * 2.5_dp |
296 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
297 |
< |
endif |
298 |
< |
if (i_is_Elect) then |
299 |
< |
thisRcut = defaultRcut |
300 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
301 |
< |
endif |
302 |
< |
if (i_is_Sticky) then |
303 |
< |
thisRcut = getStickyCut(i) |
304 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
305 |
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endif |
306 |
< |
if (i_is_StickyP) then |
307 |
< |
thisRcut = getStickyPowerCut(i) |
308 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
309 |
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endif |
310 |
< |
if (i_is_GB) then |
311 |
< |
thisRcut = getGayBerneCut(i) |
312 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
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endif |
314 |
< |
if (i_is_EAM) then |
315 |
< |
thisRcut = getEAMCut(i) |
316 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
317 |
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endif |
318 |
< |
if (i_is_Shape) then |
319 |
< |
thisRcut = getShapeCut(i) |
320 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
293 |
> |
|
294 |
> |
if (haveDefaultCutoffs) then |
295 |
> |
atypeMaxCutoff(i) = defaultRcut |
296 |
> |
else |
297 |
> |
if (i_is_LJ) then |
298 |
> |
thisRcut = getSigma(i) * 2.5_dp |
299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
> |
endif |
301 |
> |
if (i_is_Elect) then |
302 |
> |
thisRcut = defaultRcut |
303 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
> |
endif |
305 |
> |
if (i_is_Sticky) then |
306 |
> |
thisRcut = getStickyCut(i) |
307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
> |
endif |
309 |
> |
if (i_is_StickyP) then |
310 |
> |
thisRcut = getStickyPowerCut(i) |
311 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
> |
endif |
313 |
> |
if (i_is_GB) then |
314 |
> |
thisRcut = getGayBerneCut(i) |
315 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
> |
endif |
317 |
> |
if (i_is_EAM) then |
318 |
> |
thisRcut = getEAMCut(i) |
319 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
320 |
> |
endif |
321 |
> |
if (i_is_Shape) then |
322 |
> |
thisRcut = getShapeCut(i) |
323 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
324 |
> |
endif |
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endif |
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+ |
|
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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|
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endif |
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enddo |
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allocate(groupToGtype(iend)) |
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allocate(groupMaxCutoff(iend)) |
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allocate(gtypeMaxCutoff(iend)) |
349 |
+ |
groupMaxCutoff = 0.0_dp |
350 |
+ |
gtypeMaxCutoff = 0.0_dp |
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endif |
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!! first we do a single loop over the cutoff groups to find the |
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!! largest cutoff for any atypes present in this group. We also |
367 |
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#endif |
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if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
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groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
370 |
< |
endif |
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> |
endif |
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enddo |
372 |
+ |
|
373 |
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if (nGroupTypes.eq.0) then |
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nGroupTypes = nGroupTypes + 1 |
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gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
376 |
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groupToGtype(i) = nGroupTypes |
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else |
378 |
+ |
GtypeFound = .false. |
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do g = 1, nGroupTypes |
380 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
365 |
< |
nGroupTypes = nGroupTypes + 1 |
366 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
367 |
< |
groupToGtype(i) = nGroupTypes |
368 |
< |
else |
380 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
381 |
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groupToGtype(i) = g |
382 |
+ |
GtypeFound = .true. |
383 |
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endif |
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enddo |
385 |
+ |
if (.not.GtypeFound) then |
386 |
+ |
nGroupTypes = nGroupTypes + 1 |
387 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
388 |
+ |
groupToGtype(i) = nGroupTypes |
389 |
+ |
endif |
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endif |
391 |
< |
enddo |
392 |
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|
391 |
> |
enddo |
392 |
> |
|
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!! allocate the gtypeCutoffMap here. |
394 |
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allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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!! then we do a double loop over all the group TYPES to find the cutoff |
412 |
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gtypeCutoffMap(i,j)%rcut = thisRcut |
413 |
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gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
414 |
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skin = defaultRlist - defaultRcut |
415 |
+ |
listSkin = skin ! set neighbor list skin thickness |
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gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
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|
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+ |
! sanity check |
419 |
+ |
|
420 |
+ |
if (haveDefaultCutoffs) then |
421 |
+ |
if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then |
422 |
+ |
call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff") |
423 |
+ |
endif |
424 |
+ |
endif |
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enddo |
426 |
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enddo |
427 |
< |
|
427 |
> |
|
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haveGtypeCutoffMap = .true. |
429 |
< |
|
404 |
< |
end subroutine createGtypeCutoffMap |
405 |
< |
|
406 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
407 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
408 |
< |
integer, intent(in) :: cutPolicy |
409 |
< |
|
410 |
< |
defaultRcut = defRcut |
411 |
< |
defaultRsw = defRsw |
412 |
< |
defaultRlist = defRlist |
413 |
< |
cutoffPolicy = cutPolicy |
414 |
< |
end subroutine setDefaultCutoffs |
415 |
< |
|
416 |
< |
subroutine setCutoffPolicy(cutPolicy) |
429 |
> |
end subroutine createGtypeCutoffMap |
430 |
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431 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
432 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
433 |
|
integer, intent(in) :: cutPolicy |
434 |
+ |
|
435 |
+ |
defaultRcut = defRcut |
436 |
+ |
defaultRsw = defRsw |
437 |
+ |
defaultRlist = defRlist |
438 |
|
cutoffPolicy = cutPolicy |
420 |
– |
call createGtypeCutoffMap() |
439 |
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|
440 |
+ |
haveDefaultCutoffs = .true. |
441 |
+ |
end subroutine setDefaultCutoffs |
442 |
+ |
|
443 |
+ |
subroutine setCutoffPolicy(cutPolicy) |
444 |
+ |
|
445 |
+ |
integer, intent(in) :: cutPolicy |
446 |
+ |
cutoffPolicy = cutPolicy |
447 |
+ |
call createGtypeCutoffMap() |
448 |
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end subroutine setCutoffPolicy |
449 |
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|
450 |
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|
451 |
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subroutine setSimVariables() |
452 |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
453 |
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SIM_uses_EAM = SimUsesEAM() |
428 |
– |
SIM_uses_RF = SimUsesRF() |
454 |
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SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
455 |
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SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
456 |
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SIM_uses_PBC = SimUsesPBC() |
520 |
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end subroutine doReadyCheck |
521 |
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|
522 |
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|
523 |
< |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
523 |
> |
subroutine init_FF(thisESM, thisStat) |
524 |
|
|
525 |
< |
logical, intent(in) :: use_RF |
501 |
< |
logical, intent(in) :: use_UW |
502 |
< |
logical, intent(in) :: use_DW |
525 |
> |
integer, intent(in) :: thisESM |
526 |
|
integer, intent(out) :: thisStat |
527 |
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integer :: my_status, nMatches |
505 |
– |
integer :: corrMethod |
528 |
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integer, pointer :: MatchList(:) => null() |
529 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
530 |
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|
531 |
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!! assume things are copacetic, unless they aren't |
532 |
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thisStat = 0 |
533 |
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|
534 |
< |
!! Fortran's version of a cast: |
513 |
< |
FF_uses_RF = use_RF |
534 |
> |
electrostaticSummationMethod = thisESM |
535 |
|
|
515 |
– |
!! set the electrostatic correction method |
516 |
– |
if (use_UW) then |
517 |
– |
corrMethod = 1 |
518 |
– |
elseif (use_DW) then |
519 |
– |
corrMethod = 2 |
520 |
– |
else |
521 |
– |
corrMethod = 0 |
522 |
– |
endif |
523 |
– |
|
536 |
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!! init_FF is called *after* all of the atom types have been |
537 |
|
!! defined in atype_module using the new_atype subroutine. |
538 |
|
!! |
562 |
|
|
563 |
|
haveSaneForceField = .true. |
564 |
|
|
565 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
565 |
> |
!! check to make sure the reaction field setting makes sense |
566 |
|
|
567 |
|
if (FF_uses_Dipoles) then |
568 |
< |
if (FF_uses_RF) then |
568 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
569 |
|
dielect = getDielect() |
570 |
|
call initialize_rf(dielect) |
571 |
|
endif |
572 |
|
else |
573 |
< |
if (FF_uses_RF) then |
573 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
574 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
575 |
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thisStat = -1 |
576 |
|
haveSaneForceField = .false. |
661 |
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integer :: propPack_i, propPack_j |
662 |
|
integer :: loopStart, loopEnd, loop |
663 |
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integer :: iHash |
664 |
< |
real(kind=dp) :: listSkin = 1.0 |
664 |
> |
|
665 |
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|
666 |
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!! initialize local variables |
667 |
|
|
786 |
|
me_j = atid(j) |
787 |
|
call get_interatomic_vector(q_group(:,i), & |
788 |
|
q_group(:,j), d_grp, rgrpsq) |
789 |
< |
#endif |
789 |
> |
#endif |
790 |
|
|
791 |
|
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
792 |
|
if (update_nlist) then |
909 |
|
endif |
910 |
|
end if |
911 |
|
enddo |
912 |
+ |
|
913 |
|
enddo outer |
914 |
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|
915 |
|
if (update_nlist) then |
989 |
|
|
990 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
991 |
|
|
992 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
992 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
993 |
|
|
994 |
|
#ifdef IS_MPI |
995 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1073 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1074 |
|
real ( kind = dp ) :: r |
1075 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1063 |
– |
real ( kind = dp ) :: ebalance |
1076 |
|
integer :: me_i, me_j |
1077 |
|
|
1078 |
|
integer :: iHash |
1097 |
|
|
1098 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1099 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1100 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
1100 |
> |
pot, eFrame, f, t, do_pot) |
1101 |
|
|
1102 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1102 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
1103 |
|
|
1104 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1105 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1162 |
|
|
1163 |
|
integer :: me_i, me_j, iHash |
1164 |
|
|
1165 |
+ |
r = sqrt(rijsq) |
1166 |
+ |
|
1167 |
|
#ifdef IS_MPI |
1168 |
|
me_i = atid_row(i) |
1169 |
|
me_j = atid_col(j) |
1381 |
|
|
1382 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1383 |
|
logical :: doesit |
1384 |
< |
doesit = FF_uses_RF |
1384 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1385 |
|
end function FF_RequiresPostpairCalc |
1386 |
|
|
1387 |
|
#ifdef PROFILE |