45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
48 |
> |
!! @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 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
58 |
|
use lj |
59 |
|
use sticky |
60 |
|
use electrostatic_module |
61 |
< |
use reaction_field |
61 |
> |
use reaction_field_module |
62 |
|
use gb_pair |
63 |
|
use shapes |
64 |
|
use vector_class |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
|
#include "UseTheForce/fCutoffPolicy.h" |
77 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
78 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
79 |
|
|
80 |
|
|
81 |
|
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
86 |
|
logical, save :: haveSaneForceField = .false. |
87 |
|
logical, save :: haveInteractionHash = .false. |
88 |
|
logical, save :: haveGtypeCutoffMap = .false. |
89 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
90 |
|
logical, save :: haveRlist = .false. |
91 |
|
|
92 |
|
logical, save :: FF_uses_DirectionalAtoms |
93 |
|
logical, save :: FF_uses_Dipoles |
94 |
|
logical, save :: FF_uses_GayBerne |
95 |
|
logical, save :: FF_uses_EAM |
94 |
– |
logical, save :: FF_uses_RF |
96 |
|
|
97 |
|
logical, save :: SIM_uses_DirectionalAtoms |
98 |
|
logical, save :: SIM_uses_EAM |
98 |
– |
logical, save :: SIM_uses_RF |
99 |
|
logical, save :: SIM_requires_postpair_calc |
100 |
|
logical, save :: SIM_requires_prepair_calc |
101 |
|
logical, save :: SIM_uses_PBC |
102 |
|
|
103 |
< |
integer, save :: corrMethod |
103 |
> |
integer, save :: electrostaticSummationMethod |
104 |
|
|
105 |
|
public :: init_FF |
106 |
|
public :: setDefaultCutoffs |
256 |
|
logical :: i_is_GB |
257 |
|
logical :: i_is_EAM |
258 |
|
logical :: i_is_Shape |
259 |
+ |
logical :: GtypeFound |
260 |
|
|
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 |
|
|
273 |
|
return |
274 |
|
endif |
275 |
|
endif |
276 |
< |
|
276 |
> |
#ifdef IS_MPI |
277 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
278 |
> |
#endif |
279 |
|
nAtypes = getSize(atypes) |
280 |
< |
|
280 |
> |
! Set all of the initial cutoffs to zero. |
281 |
> |
atypeMaxCutoff = 0.0_dp |
282 |
|
do i = 1, nAtypes |
283 |
|
if (SimHasAtype(i)) then |
284 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
289 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
290 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
291 |
|
|
292 |
< |
atypeMaxCutoff(i) = 0.0_dp |
293 |
< |
if (i_is_LJ) then |
294 |
< |
thisRcut = getSigma(i) * 2.5_dp |
295 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
296 |
< |
endif |
297 |
< |
if (i_is_Elect) then |
298 |
< |
thisRcut = defaultRcut |
299 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
300 |
< |
endif |
301 |
< |
if (i_is_Sticky) then |
302 |
< |
thisRcut = getStickyCut(i) |
303 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
304 |
< |
endif |
305 |
< |
if (i_is_StickyP) then |
306 |
< |
thisRcut = getStickyPowerCut(i) |
307 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
308 |
< |
endif |
309 |
< |
if (i_is_GB) then |
310 |
< |
thisRcut = getGayBerneCut(i) |
311 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
312 |
< |
endif |
313 |
< |
if (i_is_EAM) then |
314 |
< |
thisRcut = getEAMCut(i) |
315 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
316 |
< |
endif |
317 |
< |
if (i_is_Shape) then |
318 |
< |
thisRcut = getShapeCut(i) |
319 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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 |
|
endif |
332 |
|
enddo |
333 |
|
|
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 |
366 |
|
#endif |
367 |
|
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
368 |
|
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
369 |
< |
endif |
369 |
> |
endif |
370 |
|
enddo |
371 |
+ |
|
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)).gt.tol) then |
365 |
< |
nGroupTypes = nGroupTypes + 1 |
366 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
367 |
< |
groupToGtype(i) = nGroupTypes |
368 |
< |
else |
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 |
< |
|
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 |
397 |
|
do i = 1, nGroupTypes |
398 |
|
do j = 1, nGroupTypes |
399 |
|
|
383 |
– |
write(*,*) 'cutoffPolicy = ', cutoffPolicy |
400 |
|
select case(cutoffPolicy) |
401 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
402 |
|
thisRcut = maxval(gtypeMaxCutoff) |
413 |
|
skin = defaultRlist - defaultRcut |
414 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
415 |
|
|
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 |
< |
|
425 |
> |
|
426 |
|
haveGtypeCutoffMap = .true. |
427 |
< |
|
405 |
< |
end subroutine createGtypeCutoffMap |
406 |
< |
|
407 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
408 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
409 |
< |
integer, intent(in) :: cutPolicy |
410 |
< |
|
411 |
< |
defaultRcut = defRcut |
412 |
< |
defaultRsw = defRsw |
413 |
< |
defaultRlist = defRlist |
414 |
< |
cutoffPolicy = cutPolicy |
415 |
< |
end subroutine setDefaultCutoffs |
416 |
< |
|
417 |
< |
subroutine setCutoffPolicy(cutPolicy) |
427 |
> |
end subroutine createGtypeCutoffMap |
428 |
|
|
429 |
+ |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
430 |
+ |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
431 |
|
integer, intent(in) :: cutPolicy |
432 |
+ |
|
433 |
+ |
defaultRcut = defRcut |
434 |
+ |
defaultRsw = defRsw |
435 |
+ |
defaultRlist = defRlist |
436 |
|
cutoffPolicy = cutPolicy |
437 |
< |
call createGtypeCutoffMap() |
437 |
> |
|
438 |
> |
haveDefaultCutoffs = .true. |
439 |
> |
end subroutine setDefaultCutoffs |
440 |
> |
|
441 |
> |
subroutine setCutoffPolicy(cutPolicy) |
442 |
|
|
443 |
+ |
integer, intent(in) :: cutPolicy |
444 |
+ |
cutoffPolicy = cutPolicy |
445 |
+ |
call createGtypeCutoffMap() |
446 |
|
end subroutine setCutoffPolicy |
447 |
|
|
448 |
|
|
449 |
|
subroutine setSimVariables() |
450 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
451 |
|
SIM_uses_EAM = SimUsesEAM() |
429 |
– |
SIM_uses_RF = SimUsesRF() |
452 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
453 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
454 |
|
SIM_uses_PBC = SimUsesPBC() |
518 |
|
end subroutine doReadyCheck |
519 |
|
|
520 |
|
|
521 |
< |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
521 |
> |
subroutine init_FF(thisESM, thisStat) |
522 |
|
|
523 |
< |
logical, intent(in) :: use_RF |
502 |
< |
logical, intent(in) :: use_UW |
503 |
< |
logical, intent(in) :: use_DW |
523 |
> |
integer, intent(in) :: thisESM |
524 |
|
integer, intent(out) :: thisStat |
525 |
|
integer :: my_status, nMatches |
506 |
– |
integer :: corrMethod |
526 |
|
integer, pointer :: MatchList(:) => null() |
527 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
528 |
|
|
529 |
|
!! assume things are copacetic, unless they aren't |
530 |
|
thisStat = 0 |
531 |
|
|
532 |
< |
!! Fortran's version of a cast: |
514 |
< |
FF_uses_RF = use_RF |
532 |
> |
electrostaticSummationMethod = thisESM |
533 |
|
|
516 |
– |
!! set the electrostatic correction method |
517 |
– |
if (use_UW) then |
518 |
– |
corrMethod = 1 |
519 |
– |
elseif (use_DW) then |
520 |
– |
corrMethod = 2 |
521 |
– |
else |
522 |
– |
corrMethod = 0 |
523 |
– |
endif |
524 |
– |
|
534 |
|
!! init_FF is called *after* all of the atom types have been |
535 |
|
!! defined in atype_module using the new_atype subroutine. |
536 |
|
!! |
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. |
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 < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
790 |
|
if (update_nlist) then |
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) |
1064 |
– |
real ( kind = dp ) :: ebalance |
1073 |
|
integer :: me_i, me_j |
1074 |
|
|
1075 |
|
integer :: iHash |
1094 |
|
|
1095 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1096 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1097 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
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 |