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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 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $ |
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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 |
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use gb_pair |
| 63 |
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use shapes |
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use vector_class |
| 75 |
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#include "UseTheForce/fSwitchingFunction.h" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
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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 :: FF_uses_GayBerne |
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logical, save :: FF_uses_EAM |
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– |
logical, save :: FF_uses_RF |
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|
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logical, save :: SIM_uses_DirectionalAtoms |
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logical, save :: SIM_uses_EAM |
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– |
logical, save :: SIM_uses_RF |
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logical, save :: SIM_requires_postpair_calc |
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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 :: electrostaticSummationMethod |
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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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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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> |
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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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 |
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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_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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< |
if (i_is_LJ) then |
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< |
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 |
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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_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 (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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> |
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) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_StickyP) then |
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> |
thisRcut = getStickyPowerCut(i) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_GB) then |
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> |
thisRcut = getGayBerneCut(i) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_EAM) then |
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> |
thisRcut = getEAMCut(i) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
if (i_is_Shape) then |
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> |
thisRcut = getShapeCut(i) |
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> |
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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> |
endif |
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> |
|
| 321 |
> |
if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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> |
biggestAtypeCutoff = atypeMaxCutoff(i) |
| 323 |
> |
endif |
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endif |
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< |
if (i_is_Elect) then |
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< |
thisCut = |
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> |
enddo |
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> |
|
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> |
nGroupTypes = 0 |
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> |
|
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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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> |
|
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> |
!! allocate the groupToGtype and gtypeMaxCutoff here. |
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> |
if(.not.allocated(groupToGtype)) then |
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> |
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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+ |
groupMaxCutoff(i) = 0.0_dp |
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+ |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
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+ |
atom1 = groupListRow(ia) |
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+ |
#ifdef IS_MPI |
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+ |
me_i = atid_row(atom1) |
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+ |
#else |
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+ |
me_i = atid(atom1) |
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+ |
#endif |
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+ |
if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then |
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+ |
groupMaxCutoff(i)=atypeMaxCutoff(me_i) |
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+ |
endif |
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+ |
enddo |
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|
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+ |
if (nGroupTypes.eq.0) 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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+ |
else |
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+ |
GtypeFound = .false. |
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+ |
do g = 1, nGroupTypes |
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+ |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then |
| 373 |
+ |
groupToGtype(i) = g |
| 374 |
+ |
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 |
| 379 |
+ |
gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i) |
| 380 |
+ |
groupToGtype(i) = nGroupTypes |
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+ |
endif |
| 382 |
+ |
endif |
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+ |
enddo |
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|
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< |
|
| 386 |
< |
haveGtypeCutoffMap = .true. |
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> |
!! allocate the gtypeCutoffMap here. |
| 386 |
> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
| 387 |
> |
!! then we do a double loop over all the group TYPES to find the cutoff |
| 388 |
> |
!! map between groups of two types |
| 389 |
> |
|
| 390 |
> |
do i = 1, nGroupTypes |
| 391 |
> |
do j = 1, nGroupTypes |
| 392 |
> |
|
| 393 |
> |
select case(cutoffPolicy) |
| 394 |
> |
case(TRADITIONAL_CUTOFF_POLICY) |
| 395 |
> |
thisRcut = maxval(gtypeMaxCutoff) |
| 396 |
> |
case(MIX_CUTOFF_POLICY) |
| 397 |
> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
| 398 |
> |
case(MAX_CUTOFF_POLICY) |
| 399 |
> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
| 400 |
> |
case default |
| 401 |
> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
| 402 |
> |
return |
| 403 |
> |
end select |
| 404 |
> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
| 405 |
> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
| 406 |
> |
skin = defaultRlist - defaultRcut |
| 407 |
> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 408 |
> |
|
| 409 |
> |
enddo |
| 410 |
> |
enddo |
| 411 |
> |
|
| 412 |
> |
haveGtypeCutoffMap = .true. |
| 413 |
|
end subroutine createGtypeCutoffMap |
| 414 |
< |
|
| 414 |
> |
|
| 415 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 416 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 417 |
|
integer, intent(in) :: cutPolicy |
| 427 |
|
integer, intent(in) :: cutPolicy |
| 428 |
|
cutoffPolicy = cutPolicy |
| 429 |
|
call createGtypeCutoffMap() |
| 430 |
< |
|
| 302 |
< |
end subroutine setDefaultCutoffs |
| 430 |
> |
end subroutine setCutoffPolicy |
| 431 |
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|
| 432 |
|
|
| 433 |
|
subroutine setSimVariables() |
| 434 |
|
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
| 435 |
|
SIM_uses_EAM = SimUsesEAM() |
| 308 |
– |
SIM_uses_RF = SimUsesRF() |
| 436 |
|
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
| 437 |
|
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
| 438 |
|
SIM_uses_PBC = SimUsesPBC() |
| 473 |
|
call setSimVariables() |
| 474 |
|
endif |
| 475 |
|
|
| 476 |
< |
if (.not. haveRlist) then |
| 477 |
< |
write(default_error, *) 'rList has not been set in doForces!' |
| 478 |
< |
error = -1 |
| 479 |
< |
return |
| 480 |
< |
endif |
| 476 |
> |
! if (.not. haveRlist) then |
| 477 |
> |
! write(default_error, *) 'rList has not been set in doForces!' |
| 478 |
> |
! error = -1 |
| 479 |
> |
! return |
| 480 |
> |
! endif |
| 481 |
|
|
| 482 |
|
if (.not. haveNeighborList) then |
| 483 |
|
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 502 |
|
end subroutine doReadyCheck |
| 503 |
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|
| 504 |
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|
| 505 |
< |
subroutine init_FF(use_RF_c, thisStat) |
| 505 |
> |
subroutine init_FF(thisESM, thisStat) |
| 506 |
|
|
| 507 |
< |
logical, intent(in) :: use_RF_c |
| 381 |
< |
|
| 507 |
> |
integer, intent(in) :: thisESM |
| 508 |
|
integer, intent(out) :: thisStat |
| 509 |
|
integer :: my_status, nMatches |
| 510 |
|
integer, pointer :: MatchList(:) => null() |
| 513 |
|
!! assume things are copacetic, unless they aren't |
| 514 |
|
thisStat = 0 |
| 515 |
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|
| 516 |
< |
!! Fortran's version of a cast: |
| 391 |
< |
FF_uses_RF = use_RF_c |
| 516 |
> |
electrostaticSummationMethod = thisESM |
| 517 |
|
|
| 518 |
|
!! init_FF is called *after* all of the atom types have been |
| 519 |
|
!! defined in atype_module using the new_atype subroutine. |
| 544 |
|
|
| 545 |
|
haveSaneForceField = .true. |
| 546 |
|
|
| 547 |
< |
!! check to make sure the FF_uses_RF setting makes sense |
| 547 |
> |
!! check to make sure the reaction field setting makes sense |
| 548 |
|
|
| 549 |
|
if (FF_uses_Dipoles) then |
| 550 |
< |
if (FF_uses_RF) then |
| 550 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 551 |
|
dielect = getDielect() |
| 552 |
|
call initialize_rf(dielect) |
| 553 |
|
endif |
| 554 |
|
else |
| 555 |
< |
if (FF_uses_RF) then |
| 555 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 556 |
|
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
| 557 |
|
thisStat = -1 |
| 558 |
|
haveSaneForceField = .false. |
| 733 |
|
iend = nGroups - 1 |
| 734 |
|
#endif |
| 735 |
|
outer: do i = istart, iend |
| 611 |
– |
|
| 612 |
– |
#ifdef IS_MPI |
| 613 |
– |
me_i = atid_row(i) |
| 614 |
– |
#else |
| 615 |
– |
me_i = atid(i) |
| 616 |
– |
#endif |
| 736 |
|
|
| 737 |
|
if (update_nlist) point(i) = nlist + 1 |
| 738 |
|
|
| 770 |
|
q_group(:,j), d_grp, rgrpsq) |
| 771 |
|
#endif |
| 772 |
|
|
| 773 |
< |
if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then |
| 773 |
> |
if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then |
| 774 |
|
if (update_nlist) then |
| 775 |
|
nlist = nlist + 1 |
| 776 |
|
|
| 970 |
|
|
| 971 |
|
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
| 972 |
|
|
| 973 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 973 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 974 |
|
|
| 975 |
|
#ifdef IS_MPI |
| 976 |
|
call scatter(rf_Row,rf,plan_atom_row_3d) |
| 1054 |
|
real ( kind = dp ), intent(inout) :: rijsq |
| 1055 |
|
real ( kind = dp ) :: r |
| 1056 |
|
real ( kind = dp ), intent(inout) :: d(3) |
| 938 |
– |
real ( kind = dp ) :: ebalance |
| 1057 |
|
integer :: me_i, me_j |
| 1058 |
|
|
| 1059 |
|
integer :: iHash |
| 1080 |
|
call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
| 1081 |
|
pot, eFrame, f, t, do_pot) |
| 1082 |
|
|
| 1083 |
< |
if (FF_uses_RF .and. SIM_uses_RF) then |
| 1083 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) then |
| 1084 |
|
|
| 1085 |
|
! CHECK ME (RF needs to know about all electrostatic types) |
| 1086 |
|
call accumulate_rf(i, j, r, eFrame, sw) |
| 1142 |
|
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
| 1143 |
|
|
| 1144 |
|
integer :: me_i, me_j, iHash |
| 1145 |
+ |
|
| 1146 |
+ |
r = sqrt(rijsq) |
| 1147 |
|
|
| 1148 |
|
#ifdef IS_MPI |
| 1149 |
|
me_i = atid_row(i) |
| 1362 |
|
|
| 1363 |
|
function FF_RequiresPostpairCalc() result(doesit) |
| 1364 |
|
logical :: doesit |
| 1365 |
< |
doesit = FF_uses_RF |
| 1365 |
> |
if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
| 1366 |
|
end function FF_RequiresPostpairCalc |
| 1367 |
|
|
| 1368 |
|
#ifdef PROFILE |
