| 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 1.39 2005-09-07 22:08:39 gezelter Exp $, $Date: 2005-09-07 22:08:39 $, $Name: not supported by cvs2svn $, $Revision: 1.39 $ |
| 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 |
| 276 |
|
nAtypes = getSize(atypes) |
| 277 |
|
|
| 278 |
|
do i = 1, nAtypes |
| 279 |
< |
if (SimHasAtype(i)) then |
| 279 |
> |
if (SimHasAtype(i)) then |
| 280 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 281 |
|
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 282 |
|
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 285 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 286 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 287 |
|
|
| 288 |
+ |
atypeMaxCutoff(i) = 0.0_dp |
| 289 |
|
if (i_is_LJ) then |
| 290 |
|
thisRcut = getSigma(i) * 2.5_dp |
| 291 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 329 |
|
#else |
| 330 |
|
iend = nGroups |
| 331 |
|
#endif |
| 332 |
< |
|
| 332 |
> |
|
| 333 |
|
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 334 |
+ |
if(.not.allocated(groupToGtype)) then |
| 335 |
+ |
allocate(groupToGtype(iend)) |
| 336 |
+ |
allocate(groupMaxCutoff(iend)) |
| 337 |
+ |
allocate(gtypeMaxCutoff(iend)) |
| 338 |
+ |
endif |
| 339 |
+ |
!! first we do a single loop over the cutoff groups to find the |
| 340 |
+ |
!! largest cutoff for any atypes present in this group. We also |
| 341 |
+ |
!! create gtypes at this point. |
| 342 |
|
|
| 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. |
| 343 |
|
tol = 1.0d-6 |
| 344 |
|
|
| 345 |
|
do i = istart, iend |
| 354 |
|
#endif |
| 355 |
|
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 356 |
|
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 357 |
< |
endif |
| 357 |
> |
endif |
| 358 |
|
enddo |
| 359 |
+ |
|
| 360 |
|
if (nGroupTypes.eq.0) then |
| 361 |
|
nGroupTypes = nGroupTypes + 1 |
| 362 |
|
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 363 |
|
groupToGtype(i) = nGroupTypes |
| 364 |
|
else |
| 365 |
+ |
GtypeFound = .false. |
| 366 |
|
do g = 1, nGroupTypes |
| 367 |
< |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
| 358 |
< |
nGroupTypes = nGroupTypes + 1 |
| 359 |
< |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 360 |
< |
groupToGtype(i) = nGroupTypes |
| 361 |
< |
else |
| 367 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 368 |
|
groupToGtype(i) = g |
| 369 |
+ |
GtypeFound = .true. |
| 370 |
|
endif |
| 371 |
|
enddo |
| 372 |
+ |
if (.not.GtypeFound) then |
| 373 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 374 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 375 |
+ |
groupToGtype(i) = nGroupTypes |
| 376 |
+ |
endif |
| 377 |
|
endif |
| 378 |
< |
enddo |
| 367 |
< |
|
| 368 |
< |
!! allocate the gtypeCutoffMap here. |
| 378 |
> |
enddo |
| 379 |
|
|
| 380 |
+ |
!! allocate the gtypeCutoffMap here. |
| 381 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 382 |
|
!! then we do a double loop over all the group TYPES to find the cutoff |
| 383 |
|
!! map between groups of two types |
| 384 |
|
|
| 386 |
|
do j = 1, nGroupTypes |
| 387 |
|
|
| 388 |
|
select case(cutoffPolicy) |
| 389 |
< |
case(TRADITIONAL_CUTOFF_POLICY) |
| 390 |
< |
thisRcut = maxval(gtypeMaxCutoff) |
| 391 |
< |
case(MIX_CUTOFF_POLICY) |
| 392 |
< |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 393 |
< |
case(MAX_CUTOFF_POLICY) |
| 394 |
< |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 395 |
< |
case default |
| 396 |
< |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 397 |
< |
return |
| 398 |
< |
end select |
| 399 |
< |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 400 |
< |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 401 |
< |
skin = defaultRlist - defaultRcut |
| 402 |
< |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 389 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 390 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
| 391 |
> |
case(MIX_CUTOFF_POLICY) |
| 392 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 393 |
> |
case(MAX_CUTOFF_POLICY) |
| 394 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 395 |
> |
case default |
| 396 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 397 |
> |
return |
| 398 |
> |
end select |
| 399 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 400 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 401 |
> |
skin = defaultRlist - defaultRcut |
| 402 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 403 |
> |
|
| 404 |
|
enddo |
| 405 |
|
enddo |
| 406 |
|
|
| 407 |
|
haveGtypeCutoffMap = .true. |
| 408 |
< |
end subroutine createGtypeCutoffMap |
| 409 |
< |
|
| 410 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 411 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 412 |
< |
integer, intent(in) :: cutPolicy |
| 413 |
< |
|
| 414 |
< |
defaultRcut = defRcut |
| 415 |
< |
defaultRsw = defRsw |
| 416 |
< |
defaultRlist = defRlist |
| 417 |
< |
cutoffPolicy = cutPolicy |
| 418 |
< |
end subroutine setDefaultCutoffs |
| 419 |
< |
|
| 420 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 408 |
> |
|
| 409 |
> |
end subroutine createGtypeCutoffMap |
| 410 |
> |
|
| 411 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 412 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 413 |
> |
integer, intent(in) :: cutPolicy |
| 414 |
> |
|
| 415 |
> |
defaultRcut = defRcut |
| 416 |
> |
defaultRsw = defRsw |
| 417 |
> |
defaultRlist = defRlist |
| 418 |
> |
cutoffPolicy = cutPolicy |
| 419 |
> |
end subroutine setDefaultCutoffs |
| 420 |
> |
|
| 421 |
> |
subroutine setCutoffPolicy(cutPolicy) |
| 422 |
|
|
| 423 |
|
integer, intent(in) :: cutPolicy |
| 424 |
|
cutoffPolicy = cutPolicy |
| 471 |
|
call setSimVariables() |
| 472 |
|
endif |
| 473 |
|
|
| 474 |
< |
if (.not. haveRlist) then |
| 475 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 476 |
< |
error = -1 |
| 477 |
< |
return |
| 478 |
< |
endif |
| 474 |
> |
! if (.not. haveRlist) then |
| 475 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 476 |
> |
! error = -1 |
| 477 |
> |
! return |
| 478 |
> |
! endif |
| 479 |
|
|
| 480 |
|
if (.not. haveNeighborList) then |
| 481 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
