| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ |
| 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 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 330 |
|
#endif |
| 331 |
|
|
| 332 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 333 |
< |
|
| 333 |
> |
if(.not.allocated(groupToGtype)) then |
| 334 |
> |
allocate(groupToGtype(iend)) |
| 335 |
> |
allocate(groupMaxCutoff(iend)) |
| 336 |
> |
allocate(gtypeMaxCutoff(iend)) |
| 337 |
> |
endif |
| 338 |
|
!! first we do a single loop over the cutoff groups to find the |
| 339 |
|
!! largest cutoff for any atypes present in this group. We also |
| 340 |
|
!! create gtypes at this point. |
| 373 |
|
enddo |
| 374 |
|
|
| 375 |
|
!! allocate the gtypeCutoffMap here. |
| 376 |
< |
|
| 376 |
> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 377 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
| 378 |
|
!! map between groups of two types |
| 379 |
|
|
| 380 |
|
do i = 1, nGroupTypes |
| 381 |
|
do j = 1, nGroupTypes |
| 382 |
|
|
| 383 |
+ |
write(*,*) 'cutoffPolicy = ', cutoffPolicy |
| 384 |
|
select case(cutoffPolicy) |
| 385 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
| 386 |
|
thisRcut = maxval(gtypeMaxCutoff) |
| 396 |
|
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 397 |
|
skin = defaultRlist - defaultRcut |
| 398 |
|
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 399 |
+ |
|
| 400 |
|
enddo |
| 401 |
|
enddo |
| 402 |
|
|
| 403 |
|
haveGtypeCutoffMap = .true. |
| 404 |
+ |
|
| 405 |
|
end subroutine createGtypeCutoffMap |
| 406 |
|
|
| 407 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 467 |
|
call setSimVariables() |
| 468 |
|
endif |
| 469 |
|
|
| 470 |
< |
if (.not. haveRlist) then |
| 471 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 472 |
< |
error = -1 |
| 473 |
< |
return |
| 474 |
< |
endif |
| 470 |
> |
! if (.not. haveRlist) then |
| 471 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 472 |
> |
! error = -1 |
| 473 |
> |
! return |
| 474 |
> |
! endif |
| 475 |
|
|
| 476 |
|
if (.not. haveNeighborList) then |
| 477 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
