| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $ |
| 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 |
| 85 |
|
logical, save :: haveSaneForceField = .false. |
| 86 |
|
logical, save :: haveInteractionHash = .false. |
| 87 |
|
logical, save :: haveGtypeCutoffMap = .false. |
| 88 |
+ |
logical, save :: haveRlist = .false. |
| 89 |
|
|
| 90 |
|
logical, save :: FF_uses_DirectionalAtoms |
| 91 |
|
logical, save :: FF_uses_Dipoles |
| 100 |
|
logical, save :: SIM_requires_prepair_calc |
| 101 |
|
logical, save :: SIM_uses_PBC |
| 102 |
|
|
| 103 |
+ |
integer, save :: corrMethod |
| 104 |
+ |
|
| 105 |
|
public :: init_FF |
| 106 |
|
public :: setDefaultCutoffs |
| 107 |
|
public :: do_force_loop |
| 108 |
|
public :: createInteractionHash |
| 109 |
|
public :: createGtypeCutoffMap |
| 110 |
+ |
public :: getStickyCut |
| 111 |
+ |
public :: getStickyPowerCut |
| 112 |
+ |
public :: getGayBerneCut |
| 113 |
+ |
public :: getEAMCut |
| 114 |
+ |
public :: getShapeCut |
| 115 |
|
|
| 116 |
|
#ifdef PROFILE |
| 117 |
|
public :: getforcetime |
| 258 |
|
logical :: i_is_Shape |
| 259 |
|
|
| 260 |
|
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 261 |
< |
integer :: n_in_i |
| 262 |
< |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
| 261 |
> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
| 262 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
| 263 |
|
real(kind=dp) :: biggestAtypeCutoff |
| 264 |
|
|
| 265 |
|
stat = 0 |
| 275 |
|
nAtypes = getSize(atypes) |
| 276 |
|
|
| 277 |
|
do i = 1, nAtypes |
| 278 |
< |
if (SimHasAtype(i)) then |
| 278 |
> |
if (SimHasAtype(i)) then |
| 279 |
|
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 280 |
|
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
| 281 |
|
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 284 |
|
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
| 285 |
|
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 286 |
|
|
| 287 |
+ |
atypeMaxCutoff(i) = 0.0_dp |
| 288 |
|
if (i_is_LJ) then |
| 289 |
|
thisRcut = getSigma(i) * 2.5_dp |
| 290 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 319 |
|
endif |
| 320 |
|
endif |
| 321 |
|
enddo |
| 322 |
< |
|
| 322 |
> |
|
| 323 |
> |
nGroupTypes = 0 |
| 324 |
> |
|
| 325 |
|
istart = 1 |
| 326 |
|
#ifdef IS_MPI |
| 327 |
|
iend = nGroupsInRow |
| 328 |
|
#else |
| 329 |
|
iend = nGroups |
| 330 |
|
#endif |
| 331 |
< |
outer: do i = istart, iend |
| 332 |
< |
|
| 331 |
> |
|
| 332 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 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. |
| 341 |
> |
|
| 342 |
> |
tol = 1.0d-6 |
| 343 |
> |
|
| 344 |
> |
do i = istart, iend |
| 345 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 346 |
< |
|
| 346 |
> |
groupMaxCutoff(i) = 0.0_dp |
| 347 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 348 |
> |
atom1 = groupListRow(ia) |
| 349 |
|
#ifdef IS_MPI |
| 350 |
< |
jstart = 1 |
| 326 |
< |
jend = nGroupsInCol |
| 350 |
> |
me_i = atid_row(atom1) |
| 351 |
|
#else |
| 352 |
< |
jstart = i+1 |
| 353 |
< |
jend = nGroups |
| 354 |
< |
#endif |
| 355 |
< |
|
| 356 |
< |
|
| 357 |
< |
|
| 358 |
< |
|
| 359 |
< |
|
| 360 |
< |
|
| 361 |
< |
enddo outer |
| 352 |
> |
me_i = atid(atom1) |
| 353 |
> |
#endif |
| 354 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 355 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 356 |
> |
endif |
| 357 |
> |
enddo |
| 358 |
> |
if (nGroupTypes.eq.0) then |
| 359 |
> |
nGroupTypes = nGroupTypes + 1 |
| 360 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 361 |
> |
groupToGtype(i) = nGroupTypes |
| 362 |
> |
else |
| 363 |
> |
do g = 1, nGroupTypes |
| 364 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then |
| 365 |
> |
nGroupTypes = nGroupTypes + 1 |
| 366 |
> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 367 |
> |
groupToGtype(i) = nGroupTypes |
| 368 |
> |
else |
| 369 |
> |
groupToGtype(i) = g |
| 370 |
> |
endif |
| 371 |
> |
enddo |
| 372 |
> |
endif |
| 373 |
> |
enddo |
| 374 |
|
|
| 375 |
< |
haveGtypeCutoffMap = .true. |
| 376 |
< |
end subroutine createGtypeCutoffMap |
| 377 |
< |
|
| 378 |
< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 379 |
< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 380 |
< |
integer, intent(in) :: cutPolicy |
| 375 |
> |
!! allocate the gtypeCutoffMap here. |
| 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) |
| 387 |
> |
case(MIX_CUTOFF_POLICY) |
| 388 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 389 |
> |
case(MAX_CUTOFF_POLICY) |
| 390 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 391 |
> |
case default |
| 392 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 393 |
> |
return |
| 394 |
> |
end select |
| 395 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 396 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 397 |
> |
skin = defaultRlist - defaultRcut |
| 398 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 399 |
|
|
| 400 |
< |
defaultRcut = defRcut |
| 401 |
< |
defaultRsw = defRsw |
| 402 |
< |
defaultRlist = defRlist |
| 403 |
< |
cutoffPolicy = cutPolicy |
| 404 |
< |
end subroutine setDefaultCutoffs |
| 405 |
< |
|
| 406 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 400 |
> |
enddo |
| 401 |
> |
enddo |
| 402 |
> |
|
| 403 |
> |
haveGtypeCutoffMap = .true. |
| 404 |
> |
|
| 405 |
> |
end subroutine createGtypeCutoffMap |
| 406 |
> |
|
| 407 |
> |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 408 |
> |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 409 |
> |
integer, intent(in) :: cutPolicy |
| 410 |
> |
|
| 411 |
> |
defaultRcut = defRcut |
| 412 |
> |
defaultRsw = defRsw |
| 413 |
> |
defaultRlist = defRlist |
| 414 |
> |
cutoffPolicy = cutPolicy |
| 415 |
> |
end subroutine setDefaultCutoffs |
| 416 |
> |
|
| 417 |
> |
subroutine setCutoffPolicy(cutPolicy) |
| 418 |
|
|
| 419 |
|
integer, intent(in) :: cutPolicy |
| 420 |
|
cutoffPolicy = 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!' |
| 496 |
|
end subroutine doReadyCheck |
| 497 |
|
|
| 498 |
|
|
| 499 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 499 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
| 500 |
|
|
| 501 |
< |
logical, intent(in) :: use_RF_c |
| 502 |
< |
|
| 501 |
> |
logical, intent(in) :: use_RF |
| 502 |
> |
logical, intent(in) :: use_UW |
| 503 |
> |
logical, intent(in) :: use_DW |
| 504 |
|
integer, intent(out) :: thisStat |
| 505 |
|
integer :: my_status, nMatches |
| 506 |
+ |
integer :: corrMethod |
| 507 |
|
integer, pointer :: MatchList(:) => null() |
| 508 |
|
real(kind=dp) :: rcut, rrf, rt, dielect |
| 509 |
|
|
| 511 |
|
thisStat = 0 |
| 512 |
|
|
| 513 |
|
!! Fortran's version of a cast: |
| 514 |
< |
FF_uses_RF = use_RF_c |
| 514 |
> |
FF_uses_RF = use_RF |
| 515 |
|
|
| 516 |
+ |
!! set the electrostatic correction method |
| 517 |
+ |
if (use_UW) then |
| 518 |
+ |
corrMethod = 1 |
| 519 |
+ |
elseif (use_DW) then |
| 520 |
+ |
corrMethod = 2 |
| 521 |
+ |
else |
| 522 |
+ |
corrMethod = 0 |
| 523 |
+ |
endif |
| 524 |
+ |
|
| 525 |
|
!! init_FF is called *after* all of the atom types have been |
| 526 |
|
!! defined in atype_module using the new_atype subroutine. |
| 527 |
|
!! |
| 777 |
|
q_group(:,j), d_grp, rgrpsq) |
| 778 |
|
#endif |
| 779 |
|
|
| 780 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
| 780 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 781 |
|
if (update_nlist) then |
| 782 |
|
nlist = nlist + 1 |
| 783 |
|
|
| 1086 |
|
|
| 1087 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1088 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1089 |
< |
pot, eFrame, f, t, do_pot) |
| 1089 |
> |
pot, eFrame, f, t, do_pot, corrMethod) |
| 1090 |
|
|
| 1091 |
|
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1092 |
|
|
