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 1.41 2005-09-14 20:28:05 gezelter Exp $, $Date: 2005-09-14 20:28:05 $, $Name: not supported by cvs2svn $, $Revision: 1.41 $ |
49 |
|
|
50 |
|
|
51 |
|
module doForces |
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 |
|
|
281 |
|
do i = 1, nAtypes |
357 |
|
#endif |
358 |
|
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
359 |
|
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
360 |
< |
endif |
360 |
> |
endif |
361 |
|
enddo |
362 |
+ |
|
363 |
|
if (nGroupTypes.eq.0) then |
364 |
|
nGroupTypes = nGroupTypes + 1 |
365 |
|
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
366 |
|
groupToGtype(i) = nGroupTypes |
367 |
|
else |
368 |
< |
do g = 1, nGroupTypes |
369 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
370 |
< |
nGroupTypes = nGroupTypes + 1 |
366 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
367 |
< |
groupToGtype(i) = nGroupTypes |
368 |
< |
else |
368 |
> |
GtypeFound = .false. |
369 |
> |
do g = 1, nGroupTypes |
370 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
371 |
|
groupToGtype(i) = g |
372 |
+ |
GtypeFound = .true. |
373 |
|
endif |
374 |
|
enddo |
375 |
+ |
if (.not.GtypeFound) then |
376 |
+ |
nGroupTypes = nGroupTypes + 1 |
377 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
378 |
+ |
groupToGtype(i) = nGroupTypes |
379 |
+ |
endif |
380 |
|
endif |
381 |
< |
enddo |
382 |
< |
|
381 |
> |
enddo |
382 |
> |
|
383 |
|
!! allocate the gtypeCutoffMap here. |
384 |
|
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
385 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
388 |
|
do i = 1, nGroupTypes |
389 |
|
do j = 1, nGroupTypes |
390 |
|
|
383 |
– |
write(*,*) 'cutoffPolicy = ', cutoffPolicy |
391 |
|
select case(cutoffPolicy) |
392 |
|
case(TRADITIONAL_CUTOFF_POLICY) |
393 |
|
thisRcut = maxval(gtypeMaxCutoff) |
1158 |
|
|
1159 |
|
integer :: me_i, me_j, iHash |
1160 |
|
|
1161 |
+ |
r = sqrt(rijsq) |
1162 |
+ |
|
1163 |
|
#ifdef IS_MPI |
1164 |
|
me_i = atid_row(i) |
1165 |
|
me_j = atid_col(j) |