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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $ |
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> |
!! @version $Id: doForces.F90,v 1.49 2005-09-23 20:31:02 chuckv Exp $, $Date: 2005-09-23 20:31:02 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $ |
| 49 |
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module doForces |
| 58 |
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use lj |
| 59 |
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use sticky |
| 60 |
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use electrostatic_module |
| 61 |
< |
use reaction_field |
| 61 |
> |
use reaction_field_module |
| 62 |
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use gb_pair |
| 63 |
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use shapes |
| 64 |
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use vector_class |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
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#include "UseTheForce/fCutoffPolicy.h" |
| 77 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 78 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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| 80 |
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| 81 |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
| 86 |
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logical, save :: haveSaneForceField = .false. |
| 87 |
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logical, save :: haveInteractionHash = .false. |
| 88 |
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logical, save :: haveGtypeCutoffMap = .false. |
| 89 |
+ |
logical, save :: haveDefaultCutoffs = .false. |
| 90 |
+ |
logical, save :: haveRlist = .false. |
| 91 |
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|
| 92 |
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
| 94 |
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logical, save :: FF_uses_GayBerne |
| 95 |
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logical, save :: FF_uses_EAM |
| 93 |
– |
logical, save :: FF_uses_RF |
| 96 |
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|
| 97 |
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logical, save :: SIM_uses_DirectionalAtoms |
| 98 |
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logical, save :: SIM_uses_EAM |
| 97 |
– |
logical, save :: SIM_uses_RF |
| 99 |
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logical, save :: SIM_requires_postpair_calc |
| 100 |
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logical, save :: SIM_requires_prepair_calc |
| 101 |
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logical, save :: SIM_uses_PBC |
| 102 |
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|
| 103 |
+ |
integer, save :: electrostaticSummationMethod |
| 104 |
+ |
|
| 105 |
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public :: init_FF |
| 106 |
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public :: setDefaultCutoffs |
| 107 |
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public :: do_force_loop |
| 108 |
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public :: createInteractionHash |
| 109 |
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public :: createGtypeCutoffMap |
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+ |
public :: getStickyCut |
| 111 |
+ |
public :: getStickyPowerCut |
| 112 |
+ |
public :: getGayBerneCut |
| 113 |
+ |
public :: getEAMCut |
| 114 |
+ |
public :: getShapeCut |
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|
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#ifdef PROFILE |
| 117 |
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public :: getforcetime |
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|
| 137 |
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: listSkin |
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|
| 141 |
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contains |
| 142 |
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|
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logical :: j_is_GB |
| 162 |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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< |
|
| 164 |
> |
real(kind=dp) :: myRcut |
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> |
|
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status = 0 |
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|
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if (.not. associated(atypes)) then |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
| 249 |
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|
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< |
subroutine createGtypeCutoffMap() |
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> |
subroutine createGtypeCutoffMap(stat) |
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|
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+ |
integer, intent(out), optional :: stat |
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logical :: i_is_LJ |
| 254 |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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+ |
logical :: GtypeFound |
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|
| 262 |
< |
integer :: myStatus, nAtypes |
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> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
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> |
integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes |
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> |
integer :: nGroupsInRow |
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> |
real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin |
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> |
real(kind=dp) :: biggestAtypeCutoff |
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|
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stat = 0 |
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if (.not. haveInteractionHash) then |
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return |
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endif |
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endif |
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< |
|
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> |
#ifdef IS_MPI |
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> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
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> |
#endif |
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nAtypes = getSize(atypes) |
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< |
|
| 281 |
> |
! Set all of the initial cutoffs to zero. |
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> |
atypeMaxCutoff = 0.0_dp |
| 283 |
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do i = 1, nAtypes |
| 284 |
< |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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< |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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< |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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< |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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< |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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< |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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< |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
| 291 |
< |
|
| 292 |
< |
if (i_is_LJ) then |
| 293 |
< |
thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER |
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< |
if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut |
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> |
if (SimHasAtype(i)) then |
| 285 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
| 286 |
> |
call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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> |
call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
| 288 |
> |
call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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> |
call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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> |
call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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> |
call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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> |
|
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> |
|
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> |
if (haveDefaultCutoffs) then |
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> |
atypeMaxCutoff(i) = defaultRcut |
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> |
else |
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> |
if (i_is_LJ) then |
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> |
thisRcut = getSigma(i) * 2.5_dp |
| 299 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_Elect) then |
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> |
thisRcut = defaultRcut |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_Sticky) then |
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> |
thisRcut = getStickyCut(i) |
| 307 |
> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
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 |
< |
if (i_is_Elect) then |
| 334 |
< |
thisCut = |
| 335 |
< |
|
| 333 |
> |
enddo |
| 334 |
> |
|
| 335 |
> |
nGroupTypes = 0 |
| 336 |
> |
|
| 337 |
> |
istart = 1 |
| 338 |
> |
#ifdef IS_MPI |
| 339 |
> |
iend = nGroupsInRow |
| 340 |
> |
#else |
| 341 |
> |
iend = nGroups |
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> |
#endif |
| 343 |
> |
|
| 344 |
> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 345 |
> |
if(.not.allocated(groupToGtype)) then |
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> |
allocate(groupToGtype(iend)) |
| 347 |
> |
allocate(groupMaxCutoff(iend)) |
| 348 |
> |
allocate(gtypeMaxCutoff(iend)) |
| 349 |
> |
groupMaxCutoff = 0.0_dp |
| 350 |
> |
gtypeMaxCutoff = 0.0_dp |
| 351 |
> |
endif |
| 352 |
> |
!! first we do a single loop over the cutoff groups to find the |
| 353 |
> |
!! largest cutoff for any atypes present in this group. We also |
| 354 |
> |
!! create gtypes at this point. |
| 355 |
> |
|
| 356 |
> |
tol = 1.0d-6 |
| 357 |
> |
|
| 358 |
> |
do i = istart, iend |
| 359 |
> |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 360 |
> |
groupMaxCutoff(i) = 0.0_dp |
| 361 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
| 362 |
> |
atom1 = groupListRow(ia) |
| 363 |
> |
#ifdef IS_MPI |
| 364 |
> |
me_i = atid_row(atom1) |
| 365 |
> |
#else |
| 366 |
> |
me_i = atid(atom1) |
| 367 |
> |
#endif |
| 368 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 369 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
| 370 |
> |
endif |
| 371 |
> |
enddo |
| 372 |
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|
| 373 |
+ |
if (nGroupTypes.eq.0) then |
| 374 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 375 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 376 |
+ |
groupToGtype(i) = nGroupTypes |
| 377 |
+ |
else |
| 378 |
+ |
GtypeFound = .false. |
| 379 |
+ |
do g = 1, nGroupTypes |
| 380 |
+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 381 |
+ |
groupToGtype(i) = g |
| 382 |
+ |
GtypeFound = .true. |
| 383 |
+ |
endif |
| 384 |
+ |
enddo |
| 385 |
+ |
if (.not.GtypeFound) then |
| 386 |
+ |
nGroupTypes = nGroupTypes + 1 |
| 387 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 388 |
+ |
groupToGtype(i) = nGroupTypes |
| 389 |
+ |
endif |
| 390 |
+ |
endif |
| 391 |
+ |
enddo |
| 392 |
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|
| 393 |
+ |
!! allocate the gtypeCutoffMap here. |
| 394 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 395 |
+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 396 |
+ |
!! map between groups of two types |
| 397 |
+ |
|
| 398 |
+ |
do i = 1, nGroupTypes |
| 399 |
+ |
do j = 1, nGroupTypes |
| 400 |
+ |
|
| 401 |
+ |
select case(cutoffPolicy) |
| 402 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
| 403 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
| 404 |
+ |
case(MIX_CUTOFF_POLICY) |
| 405 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 406 |
+ |
case(MAX_CUTOFF_POLICY) |
| 407 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 408 |
+ |
case default |
| 409 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 410 |
+ |
return |
| 411 |
+ |
end select |
| 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 |
< |
haveGtypeCutoffMap = .true. |
| 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 |
> |
|
| 428 |
> |
haveGtypeCutoffMap = .true. |
| 429 |
|
end subroutine createGtypeCutoffMap |
| 430 |
< |
|
| 430 |
> |
|
| 431 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 432 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 433 |
|
integer, intent(in) :: cutPolicy |
| 436 |
|
defaultRsw = defRsw |
| 437 |
|
defaultRlist = defRlist |
| 438 |
|
cutoffPolicy = cutPolicy |
| 439 |
+ |
|
| 440 |
+ |
haveDefaultCutoffs = .true. |
| 441 |
|
end subroutine setDefaultCutoffs |
| 442 |
|
|
| 443 |
|
subroutine setCutoffPolicy(cutPolicy) |
| 445 |
|
integer, intent(in) :: cutPolicy |
| 446 |
|
cutoffPolicy = cutPolicy |
| 447 |
|
call createGtypeCutoffMap() |
| 448 |
< |
|
| 302 |
< |
end subroutine setDefaultCutoffs |
| 448 |
> |
end subroutine setCutoffPolicy |
| 449 |
|
|
| 450 |
|
|
| 451 |
|
subroutine setSimVariables() |
| 452 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 453 |
|
SIM_uses_EAM = SimUsesEAM() |
| 308 |
– |
SIM_uses_RF = SimUsesRF() |
| 454 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 455 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 456 |
|
SIM_uses_PBC = SimUsesPBC() |
| 491 |
|
call setSimVariables() |
| 492 |
|
endif |
| 493 |
|
|
| 494 |
< |
if (.not. haveRlist) then |
| 495 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 496 |
< |
error = -1 |
| 497 |
< |
return |
| 498 |
< |
endif |
| 494 |
> |
! if (.not. haveRlist) then |
| 495 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 496 |
> |
! error = -1 |
| 497 |
> |
! return |
| 498 |
> |
! endif |
| 499 |
|
|
| 500 |
|
if (.not. haveNeighborList) then |
| 501 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 520 |
|
end subroutine doReadyCheck |
| 521 |
|
|
| 522 |
|
|
| 523 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 523 |
> |
subroutine init_FF(thisESM, thisStat) |
| 524 |
|
|
| 525 |
< |
logical, intent(in) :: use_RF_c |
| 381 |
< |
|
| 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: |
| 391 |
< |
FF_uses_RF = use_RF_c |
| 534 |
> |
electrostaticSummationMethod = thisESM |
| 535 |
|
|
| 536 |
|
!! init_FF is called *after* all of the atom types have been |
| 537 |
|
!! defined in atype_module using the new_atype subroutine. |
| 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 (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 |
|
|
| 752 |
|
#endif |
| 753 |
|
outer: do i = istart, iend |
| 754 |
|
|
| 612 |
– |
#ifdef IS_MPI |
| 613 |
– |
me_i = atid_row(i) |
| 614 |
– |
#else |
| 615 |
– |
me_i = atid(i) |
| 616 |
– |
#endif |
| 617 |
– |
|
| 755 |
|
if (update_nlist) point(i) = nlist + 1 |
| 756 |
|
|
| 757 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 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 < InteractionHash(me_i,me_j)%rListsq) then |
| 791 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 792 |
|
if (update_nlist) then |
| 793 |
|
nlist = nlist + 1 |
| 794 |
|
|
| 988 |
|
|
| 989 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 990 |
|
|
| 991 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 991 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 992 |
|
|
| 993 |
|
#ifdef IS_MPI |
| 994 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1072 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1073 |
|
real ( kind = dp ) :: r |
| 1074 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 938 |
– |
real ( kind = dp ) :: ebalance |
| 1075 |
|
integer :: me_i, me_j |
| 1076 |
|
|
| 1077 |
|
integer :: iHash |
| 1098 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1099 |
|
pot, eFrame, f, t, do_pot) |
| 1100 |
|
|
| 1101 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1101 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1102 |
|
|
| 1103 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1104 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1160 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1161 |
|
|
| 1162 |
|
integer :: me_i, me_j, iHash |
| 1163 |
+ |
|
| 1164 |
+ |
r = sqrt(rijsq) |
| 1165 |
|
|
| 1166 |
|
#ifdef IS_MPI |
| 1167 |
|
me_i = atid_row(i) |
| 1380 |
|
|
| 1381 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1382 |
|
logical :: doesit |
| 1383 |
< |
doesit = FF_uses_RF |
| 1383 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1384 |
|
end function FF_RequiresPostpairCalc |
| 1385 |
|
|
| 1386 |
|
#ifdef PROFILE |
