45 |
|
|
46 |
|
!! @author Charles F. Vardeman II |
47 |
|
!! @author Matthew Meineke |
48 |
< |
!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
48 |
> |
!! @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 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
74 |
|
#define __FORTRAN90 |
75 |
|
#include "UseTheForce/fSwitchingFunction.h" |
76 |
|
#include "UseTheForce/fCutoffPolicy.h" |
77 |
– |
#include "UseTheForce/fCoulombicCorrection.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 |
95 |
– |
logical, save :: FF_uses_RF |
96 |
|
|
97 |
|
logical, save :: SIM_uses_DirectionalAtoms |
98 |
|
logical, save :: SIM_uses_EAM |
99 |
– |
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 |
135 |
|
type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
136 |
|
|
137 |
|
integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
139 |
– |
integer, save :: coulombicCorrection = NONE |
138 |
|
real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
139 |
< |
real(kind=dp),save :: rcuti |
139 |
> |
real(kind=dp),save :: listSkin |
140 |
|
|
141 |
|
contains |
142 |
|
|
291 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
292 |
|
|
293 |
|
|
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 |
< |
endif |
306 |
< |
if (i_is_StickyP) then |
307 |
< |
thisRcut = getStickyPowerCut(i) |
308 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
309 |
< |
endif |
310 |
< |
if (i_is_GB) then |
311 |
< |
thisRcut = getGayBerneCut(i) |
312 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
313 |
< |
endif |
314 |
< |
if (i_is_EAM) then |
315 |
< |
thisRcut = getEAMCut(i) |
316 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
317 |
< |
endif |
318 |
< |
if (i_is_Shape) then |
319 |
< |
thisRcut = getShapeCut(i) |
320 |
< |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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 |
325 |
|
endif |
326 |
|
|
327 |
+ |
|
328 |
|
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
329 |
|
biggestAtypeCutoff = atypeMaxCutoff(i) |
330 |
|
endif |
331 |
+ |
|
332 |
|
endif |
333 |
|
enddo |
334 |
|
|
412 |
|
gtypeCutoffMap(i,j)%rcut = thisRcut |
413 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
414 |
|
skin = defaultRlist - defaultRcut |
415 |
+ |
listSkin = skin ! set neighbor list skin thickness |
416 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
417 |
|
|
418 |
+ |
! 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 |
425 |
|
enddo |
426 |
|
enddo |
427 |
< |
|
427 |
> |
|
428 |
|
haveGtypeCutoffMap = .true. |
429 |
|
end subroutine createGtypeCutoffMap |
430 |
|
|
436 |
|
defaultRsw = defRsw |
437 |
|
defaultRlist = defRlist |
438 |
|
cutoffPolicy = cutPolicy |
439 |
< |
rcuti = 1.0_dp / defaultRcut |
439 |
> |
|
440 |
> |
haveDefaultCutoffs = .true. |
441 |
|
end subroutine setDefaultCutoffs |
442 |
|
|
443 |
|
subroutine setCutoffPolicy(cutPolicy) |
454 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
455 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
456 |
|
SIM_uses_PBC = SimUsesPBC() |
444 |
– |
SIM_uses_RF = SimUsesRF() |
457 |
|
|
458 |
|
haveSIMvariables = .true. |
459 |
|
|
520 |
|
end subroutine doReadyCheck |
521 |
|
|
522 |
|
|
523 |
< |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
523 |
> |
subroutine init_FF(thisESM, thisStat) |
524 |
|
|
525 |
< |
logical, intent(in) :: use_RF |
514 |
< |
integer, intent(in) :: correctionMethod |
515 |
< |
real(kind=dp), intent(in) :: dampingAlpha |
525 |
> |
integer, intent(in) :: thisESM |
526 |
|
integer, intent(out) :: thisStat |
527 |
|
integer :: my_status, nMatches |
528 |
|
integer, pointer :: MatchList(:) => null() |
531 |
|
!! assume things are copacetic, unless they aren't |
532 |
|
thisStat = 0 |
533 |
|
|
534 |
< |
!! Fortran's version of a cast: |
525 |
< |
FF_uses_RF = use_RF |
534 |
> |
electrostaticSummationMethod = thisESM |
535 |
|
|
527 |
– |
!! set the electrostatic correction method |
528 |
– |
select case(coulombicCorrection) |
529 |
– |
case(NONE) |
530 |
– |
corrMethod = 0 |
531 |
– |
case(UNDAMPED_WOLF) |
532 |
– |
corrMethod = 1 |
533 |
– |
case(WOLF) |
534 |
– |
corrMethod = 2 |
535 |
– |
case (REACTION_FIELD) |
536 |
– |
corrMethod = 3 |
537 |
– |
case default |
538 |
– |
call handleError("init_FF", "Unknown Coulombic Correction Method") |
539 |
– |
return |
540 |
– |
end select |
541 |
– |
|
536 |
|
!! 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 ((corrMethod == 3) .or. FF_uses_RF) then |
573 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
574 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
575 |
|
thisStat = -1 |
576 |
|
haveSaneForceField = .false. |
661 |
|
integer :: propPack_i, propPack_j |
662 |
|
integer :: loopStart, loopEnd, loop |
663 |
|
integer :: iHash |
664 |
< |
real(kind=dp) :: listSkin = 1.0 |
664 |
> |
|
665 |
|
|
666 |
|
!! 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 |
|
|
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) .or. (corrMethod == 3)) then |
992 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
993 |
|
|
994 |
|
#ifdef IS_MPI |
995 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
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, rcuti) |
1100 |
> |
pot, eFrame, f, t, do_pot) |
1101 |
|
|
1102 |
< |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) 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) |
1381 |
|
|
1382 |
|
function FF_RequiresPostpairCalc() result(doesit) |
1383 |
|
logical :: doesit |
1384 |
< |
doesit = FF_uses_RF |
1390 |
< |
if (corrMethod == 3) doesit = .true. |
1384 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
1385 |
|
end function FF_RequiresPostpairCalc |
1386 |
|
|
1387 |
|
#ifdef PROFILE |