45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $ |
48 |
> |
!! @version $Id: doForces.F90,v 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
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 |
91 |
|
logical, save :: FF_uses_Dipoles |
92 |
|
logical, save :: FF_uses_GayBerne |
93 |
|
logical, save :: FF_uses_EAM |
94 |
– |
logical, save :: FF_uses_RF |
94 |
|
|
95 |
|
logical, save :: SIM_uses_DirectionalAtoms |
96 |
|
logical, save :: SIM_uses_EAM |
98 |
– |
logical, save :: SIM_uses_RF |
97 |
|
logical, save :: SIM_requires_postpair_calc |
98 |
|
logical, save :: SIM_requires_prepair_calc |
99 |
|
logical, save :: SIM_uses_PBC |
100 |
|
|
101 |
< |
integer, save :: corrMethod |
101 |
> |
integer, save :: electrostaticSummationMethod |
102 |
|
|
103 |
|
public :: init_FF |
104 |
|
public :: setDefaultCutoffs |
134 |
|
|
135 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
136 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
137 |
+ |
real(kind=dp),save :: rcuti |
138 |
|
|
139 |
|
contains |
140 |
|
|
255 |
|
logical :: i_is_GB |
256 |
|
logical :: i_is_EAM |
257 |
|
logical :: i_is_Shape |
258 |
+ |
logical :: GtypeFound |
259 |
|
|
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 |
265 |
|
|
272 |
|
return |
273 |
|
endif |
274 |
|
endif |
275 |
< |
|
275 |
> |
#ifdef IS_MPI |
276 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
277 |
> |
#endif |
278 |
|
nAtypes = getSize(atypes) |
279 |
< |
|
279 |
> |
! Set all of the initial cutoffs to zero. |
280 |
> |
atypeMaxCutoff = 0.0_dp |
281 |
|
do i = 1, nAtypes |
282 |
< |
if (SimHasAtype(i)) then |
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) |
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 |
332 |
|
#else |
333 |
|
iend = nGroups |
334 |
|
#endif |
335 |
< |
|
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 |
|
|
333 |
– |
!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes |
334 |
– |
!! present in this group. We also create gtypes at this point. |
348 |
|
tol = 1.0d-6 |
349 |
|
|
350 |
|
do i = istart, iend |
359 |
|
#endif |
360 |
|
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
361 |
|
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
362 |
< |
endif |
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)).gt.tol) then |
358 |
< |
nGroupTypes = nGroupTypes + 1 |
359 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
360 |
< |
groupToGtype(i) = nGroupTypes |
361 |
< |
else |
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 |
367 |
< |
|
368 |
< |
!! allocate the gtypeCutoffMap here. |
383 |
> |
enddo |
384 |
|
|
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 |
|
|
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 |
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 |
|
enddo |
410 |
|
enddo |
411 |
|
|
420 |
|
defaultRsw = defRsw |
421 |
|
defaultRlist = defRlist |
422 |
|
cutoffPolicy = cutPolicy |
423 |
+ |
rcuti = 1.0_dp / defaultRcut |
424 |
|
end subroutine setDefaultCutoffs |
425 |
|
|
426 |
|
subroutine setCutoffPolicy(cutPolicy) |
428 |
|
integer, intent(in) :: cutPolicy |
429 |
|
cutoffPolicy = cutPolicy |
430 |
|
call createGtypeCutoffMap() |
412 |
– |
|
431 |
|
end subroutine setCutoffPolicy |
432 |
|
|
433 |
|
|
434 |
|
subroutine setSimVariables() |
435 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
436 |
|
SIM_uses_EAM = SimUsesEAM() |
419 |
– |
SIM_uses_RF = SimUsesRF() |
437 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
438 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
439 |
|
SIM_uses_PBC = SimUsesPBC() |
474 |
|
call setSimVariables() |
475 |
|
endif |
476 |
|
|
477 |
< |
if (.not. haveRlist) then |
478 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
479 |
< |
error = -1 |
480 |
< |
return |
481 |
< |
endif |
477 |
> |
! if (.not. haveRlist) then |
478 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
479 |
> |
! error = -1 |
480 |
> |
! return |
481 |
> |
! endif |
482 |
|
|
483 |
|
if (.not. haveNeighborList) then |
484 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
503 |
|
end subroutine doReadyCheck |
504 |
|
|
505 |
|
|
506 |
< |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
506 |
> |
subroutine init_FF(thisESM, dampingAlpha, thisStat) |
507 |
|
|
508 |
< |
logical, intent(in) :: use_RF |
509 |
< |
logical, intent(in) :: use_UW |
493 |
< |
logical, intent(in) :: use_DW |
508 |
> |
integer, intent(in) :: thisESM |
509 |
> |
real(kind=dp), intent(in) :: dampingAlpha |
510 |
|
integer, intent(out) :: thisStat |
511 |
|
integer :: my_status, nMatches |
496 |
– |
integer :: corrMethod |
512 |
|
integer, pointer :: MatchList(:) => null() |
513 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
514 |
|
|
515 |
|
!! assume things are copacetic, unless they aren't |
516 |
|
thisStat = 0 |
517 |
|
|
518 |
< |
!! Fortran's version of a cast: |
504 |
< |
FF_uses_RF = use_RF |
518 |
> |
electrostaticSummationMethod = thisESM |
519 |
|
|
506 |
– |
!! set the electrostatic correction method |
507 |
– |
if (use_UW) then |
508 |
– |
corrMethod = 1 |
509 |
– |
elseif (use_DW) then |
510 |
– |
corrMethod = 2 |
511 |
– |
else |
512 |
– |
corrMethod = 0 |
513 |
– |
endif |
514 |
– |
|
520 |
|
!! init_FF is called *after* all of the atom types have been |
521 |
|
!! defined in atype_module using the new_atype subroutine. |
522 |
|
!! |
546 |
|
|
547 |
|
haveSaneForceField = .true. |
548 |
|
|
549 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
549 |
> |
!! check to make sure the reaction field setting makes sense |
550 |
|
|
551 |
|
if (FF_uses_Dipoles) then |
552 |
< |
if (FF_uses_RF) then |
552 |
> |
if (electrostaticSummationMethod == 3) then |
553 |
|
dielect = getDielect() |
554 |
|
call initialize_rf(dielect) |
555 |
|
endif |
556 |
|
else |
557 |
< |
if (FF_uses_RF) then |
557 |
> |
if (electrostaticSummationMethod == 3) then |
558 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
559 |
|
thisStat = -1 |
560 |
|
haveSaneForceField = .false. |
972 |
|
|
973 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
974 |
|
|
975 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
975 |
> |
if (electrostaticSummationMethod == 3) then |
976 |
|
|
977 |
|
#ifdef IS_MPI |
978 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
1056 |
|
real ( kind = dp ), intent(inout) :: rijsq |
1057 |
|
real ( kind = dp ) :: r |
1058 |
|
real ( kind = dp ), intent(inout) :: d(3) |
1054 |
– |
real ( kind = dp ) :: ebalance |
1059 |
|
integer :: me_i, me_j |
1060 |
|
|
1061 |
|
integer :: iHash |
1080 |
|
|
1081 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1082 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
1083 |
< |
pot, eFrame, f, t, do_pot, corrMethod) |
1083 |
> |
pot, eFrame, f, t, do_pot) |
1084 |
|
|
1085 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
1085 |
> |
if (electrostaticSummationMethod == 3) then |
1086 |
|
|
1087 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
1088 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
1144 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
1145 |
|
|
1146 |
|
integer :: me_i, me_j, iHash |
1147 |
+ |
|
1148 |
+ |
r = sqrt(rijsq) |
1149 |
|
|
1150 |
|
#ifdef IS_MPI |
1151 |
|
me_i = atid_row(i) |
1364 |
|
|
1365 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1366 |
|
logical :: doesit |
1367 |
< |
doesit = FF_uses_RF |
1367 |
> |
if (electrostaticSummationMethod == 3) doesit = .true. |
1368 |
|
end function FF_RequiresPostpairCalc |
1369 |
|
|
1370 |
|
#ifdef PROFILE |