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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 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $ |
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> |
!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
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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 |
| 74 |
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#define __FORTRAN90 |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
| 76 |
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#include "UseTheForce/fCutoffPolicy.h" |
| 77 |
+ |
#include "UseTheForce/fCoulombicCorrection.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 79 |
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|
| 80 |
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|
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
| 88 |
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logical, save :: haveGtypeCutoffMap = .false. |
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+ |
logical, save :: haveRlist = .false. |
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|
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logical, save :: FF_uses_DirectionalAtoms |
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logical, save :: FF_uses_Dipoles |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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|
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+ |
integer, save :: corrMethod |
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+ |
|
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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public :: createInteractionHash |
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public :: createGtypeCutoffMap |
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+ |
public :: getStickyCut |
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+ |
public :: getStickyPowerCut |
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+ |
public :: getGayBerneCut |
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+ |
public :: getEAMCut |
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+ |
public :: getShapeCut |
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|
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#ifdef PROFILE |
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public :: getforcetime |
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type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap |
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|
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integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY |
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+ |
integer, save :: coulombicCorrection = NONE |
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real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist |
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+ |
real(kind=dp),save :: rcuti |
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|
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contains |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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< |
|
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> |
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 |
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|
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< |
subroutine createGtypeCutoffMap() |
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> |
subroutine createGtypeCutoffMap(stat) |
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+ |
integer, intent(out), optional :: stat |
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logical :: i_is_LJ |
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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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|
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< |
integer :: myStatus, nAtypes |
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< |
real(kind=dp):: thisSigma, bigSigma |
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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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< |
|
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> |
! Set all of the initial cutoffs to zero. |
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> |
atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
| 286 |
< |
if (SimHasAtype(i)) then |
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> |
if (SimHasAtype(i)) then |
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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_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 (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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thisRcut = getStickyCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 307 |
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endif |
| 308 |
< |
if (i_is_StickyPower) then |
| 308 |
> |
if (i_is_StickyP) then |
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thisRcut = getStickyPowerCut(i) |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 311 |
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endif |
| 312 |
< |
if (i_is_GayBerne) then |
| 312 |
> |
if (i_is_GB) then |
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thisRcut = getGayBerneCut(i) |
| 314 |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 315 |
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endif |
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endif |
| 328 |
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endif |
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enddo |
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< |
|
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> |
|
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> |
nGroupTypes = 0 |
| 332 |
> |
|
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istart = 1 |
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#ifdef IS_MPI |
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iend = nGroupsInRow |
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#else |
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iend = nGroups |
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#endif |
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< |
outer: do i = istart, iend |
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< |
|
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> |
|
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> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
| 341 |
> |
if(.not.allocated(groupToGtype)) then |
| 342 |
> |
allocate(groupToGtype(iend)) |
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> |
allocate(groupMaxCutoff(iend)) |
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> |
allocate(gtypeMaxCutoff(iend)) |
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> |
groupMaxCutoff = 0.0_dp |
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> |
gtypeMaxCutoff = 0.0_dp |
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> |
endif |
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> |
!! first we do a single loop over the cutoff groups to find the |
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> |
!! largest cutoff for any atypes present in this group. We also |
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> |
!! create gtypes at this point. |
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> |
|
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> |
tol = 1.0d-6 |
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> |
|
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> |
do i = istart, iend |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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< |
|
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> |
groupMaxCutoff(i) = 0.0_dp |
| 357 |
> |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
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> |
atom1 = groupListRow(ia) |
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|
#ifdef IS_MPI |
| 360 |
< |
jstart = 1 |
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< |
jend = nGroupsInCol |
| 360 |
> |
me_i = atid_row(atom1) |
| 361 |
|
#else |
| 362 |
< |
jstart = i+1 |
| 363 |
< |
jend = nGroups |
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< |
#endif |
| 362 |
> |
me_i = atid(atom1) |
| 363 |
> |
#endif |
| 364 |
> |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
| 365 |
> |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
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> |
endif |
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> |
enddo |
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|
| 369 |
< |
|
| 370 |
< |
|
| 371 |
< |
|
| 369 |
> |
if (nGroupTypes.eq.0) then |
| 370 |
> |
nGroupTypes = nGroupTypes + 1 |
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> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 372 |
> |
groupToGtype(i) = nGroupTypes |
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> |
else |
| 374 |
> |
GtypeFound = .false. |
| 375 |
> |
do g = 1, nGroupTypes |
| 376 |
> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 377 |
> |
groupToGtype(i) = g |
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> |
GtypeFound = .true. |
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> |
endif |
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> |
enddo |
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> |
if (.not.GtypeFound) then |
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> |
nGroupTypes = nGroupTypes + 1 |
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> |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
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> |
groupToGtype(i) = nGroupTypes |
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> |
endif |
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> |
endif |
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> |
enddo |
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|
| 389 |
+ |
!! allocate the gtypeCutoffMap here. |
| 390 |
+ |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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+ |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 392 |
+ |
!! map between groups of two types |
| 393 |
+ |
|
| 394 |
+ |
do i = 1, nGroupTypes |
| 395 |
+ |
do j = 1, nGroupTypes |
| 396 |
+ |
|
| 397 |
+ |
select case(cutoffPolicy) |
| 398 |
+ |
case(TRADITIONAL_CUTOFF_POLICY) |
| 399 |
+ |
thisRcut = maxval(gtypeMaxCutoff) |
| 400 |
+ |
case(MIX_CUTOFF_POLICY) |
| 401 |
+ |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 402 |
+ |
case(MAX_CUTOFF_POLICY) |
| 403 |
+ |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 404 |
+ |
case default |
| 405 |
+ |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 406 |
+ |
return |
| 407 |
+ |
end select |
| 408 |
+ |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 409 |
+ |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 410 |
+ |
skin = defaultRlist - defaultRcut |
| 411 |
+ |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 412 |
|
|
| 413 |
< |
|
| 414 |
< |
haveGtypeCutoffMap = .true. |
| 413 |
> |
enddo |
| 414 |
> |
enddo |
| 415 |
> |
|
| 416 |
> |
haveGtypeCutoffMap = .true. |
| 417 |
|
end subroutine createGtypeCutoffMap |
| 418 |
< |
|
| 418 |
> |
|
| 419 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 420 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 421 |
|
integer, intent(in) :: cutPolicy |
| 424 |
|
defaultRsw = defRsw |
| 425 |
|
defaultRlist = defRlist |
| 426 |
|
cutoffPolicy = cutPolicy |
| 427 |
+ |
rcuti = 1.0_dp / defaultRcut |
| 428 |
|
end subroutine setDefaultCutoffs |
| 429 |
|
|
| 430 |
|
subroutine setCutoffPolicy(cutPolicy) |
| 432 |
|
integer, intent(in) :: cutPolicy |
| 433 |
|
cutoffPolicy = cutPolicy |
| 434 |
|
call createGtypeCutoffMap() |
| 435 |
< |
|
| 353 |
< |
end subroutine setDefaultCutoffs |
| 435 |
> |
end subroutine setCutoffPolicy |
| 436 |
|
|
| 437 |
|
|
| 438 |
|
subroutine setSimVariables() |
| 439 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 440 |
|
SIM_uses_EAM = SimUsesEAM() |
| 359 |
– |
SIM_uses_RF = SimUsesRF() |
| 441 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 442 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 443 |
|
SIM_uses_PBC = SimUsesPBC() |
| 444 |
+ |
SIM_uses_RF = SimUsesRF() |
| 445 |
|
|
| 446 |
|
haveSIMvariables = .true. |
| 447 |
|
|
| 479 |
|
call setSimVariables() |
| 480 |
|
endif |
| 481 |
|
|
| 482 |
< |
if (.not. haveRlist) then |
| 483 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 484 |
< |
error = -1 |
| 485 |
< |
return |
| 486 |
< |
endif |
| 482 |
> |
! if (.not. haveRlist) then |
| 483 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 484 |
> |
! error = -1 |
| 485 |
> |
! return |
| 486 |
> |
! endif |
| 487 |
|
|
| 488 |
|
if (.not. haveNeighborList) then |
| 489 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 508 |
|
end subroutine doReadyCheck |
| 509 |
|
|
| 510 |
|
|
| 511 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 511 |
> |
subroutine init_FF(use_RF, correctionMethod, dampingAlpha, thisStat) |
| 512 |
|
|
| 513 |
< |
logical, intent(in) :: use_RF_c |
| 514 |
< |
|
| 513 |
> |
logical, intent(in) :: use_RF |
| 514 |
> |
integer, intent(in) :: correctionMethod |
| 515 |
> |
real(kind=dp), intent(in) :: dampingAlpha |
| 516 |
|
integer, intent(out) :: thisStat |
| 517 |
|
integer :: my_status, nMatches |
| 518 |
|
integer, pointer :: MatchList(:) => null() |
| 522 |
|
thisStat = 0 |
| 523 |
|
|
| 524 |
|
!! Fortran's version of a cast: |
| 525 |
< |
FF_uses_RF = use_RF_c |
| 525 |
> |
FF_uses_RF = use_RF |
| 526 |
|
|
| 527 |
+ |
!! set the electrostatic correction method |
| 528 |
+ |
select case(coulombicCorrection) |
| 529 |
+ |
case(NONE) |
| 530 |
+ |
corrMethod = 0 |
| 531 |
+ |
case(UNDAMPED_WOLF) |
| 532 |
+ |
corrMethod = 1 |
| 533 |
+ |
case(WOLF) |
| 534 |
+ |
corrMethod = 2 |
| 535 |
+ |
case (REACTION_FIELD) |
| 536 |
+ |
corrMethod = 3 |
| 537 |
+ |
case default |
| 538 |
+ |
call handleError("init_FF", "Unknown Coulombic Correction Method") |
| 539 |
+ |
return |
| 540 |
+ |
end select |
| 541 |
+ |
|
| 542 |
|
!! init_FF is called *after* all of the atom types have been |
| 543 |
|
!! defined in atype_module using the new_atype subroutine. |
| 544 |
|
!! |
| 576 |
|
call initialize_rf(dielect) |
| 577 |
|
endif |
| 578 |
|
else |
| 579 |
< |
if (FF_uses_RF) then |
| 579 |
> |
if ((corrMethod == 3) .or. FF_uses_RF) then |
| 580 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 581 |
|
thisStat = -1 |
| 582 |
|
haveSaneForceField = .false. |
| 794 |
|
q_group(:,j), d_grp, rgrpsq) |
| 795 |
|
#endif |
| 796 |
|
|
| 797 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
| 797 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 798 |
|
if (update_nlist) then |
| 799 |
|
nlist = nlist + 1 |
| 800 |
|
|
| 994 |
|
|
| 995 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 996 |
|
|
| 997 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 997 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
| 998 |
|
|
| 999 |
|
#ifdef IS_MPI |
| 1000 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1078 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1079 |
|
real ( kind = dp ) :: r |
| 1080 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 983 |
– |
real ( kind = dp ) :: ebalance |
| 1081 |
|
integer :: me_i, me_j |
| 1082 |
|
|
| 1083 |
|
integer :: iHash |
| 1102 |
|
|
| 1103 |
|
if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
| 1104 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1105 |
< |
pot, eFrame, f, t, do_pot) |
| 1105 |
> |
pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
| 1106 |
|
|
| 1107 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1107 |
> |
if ((FF_uses_RF .and. SIM_uses_RF) .or. (corrMethod == 3)) then |
| 1108 |
|
|
| 1109 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1110 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1167 |
|
|
| 1168 |
|
integer :: me_i, me_j, iHash |
| 1169 |
|
|
| 1170 |
+ |
r = sqrt(rijsq) |
| 1171 |
+ |
|
| 1172 |
|
#ifdef IS_MPI |
| 1173 |
|
me_i = atid_row(i) |
| 1174 |
|
me_j = atid_col(j) |
| 1387 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1388 |
|
logical :: doesit |
| 1389 |
|
doesit = FF_uses_RF |
| 1390 |
+ |
if (corrMethod == 3) doesit = .true. |
| 1391 |
|
end function FF_RequiresPostpairCalc |
| 1392 |
|
|
| 1393 |
|
#ifdef PROFILE |
