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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 1.38 2005-09-07 20:46:39 gezelter Exp $, $Date: 2005-09-07 20:46:39 $, $Name: not supported by cvs2svn $, $Revision: 1.38 $ |
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module doForces |
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logical, save :: haveSaneForceField = .false. |
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logical, save :: haveInteractionHash = .false. |
| 87 |
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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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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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if (.not. associated(atypes)) then |
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haveInteractionHash = .true. |
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end subroutine createInteractionHash |
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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_EAM |
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logical :: i_is_Shape |
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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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> |
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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endif |
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nAtypes = getSize(atypes) |
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< |
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> |
|
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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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endif |
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if (i_is_Elect) then |
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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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> |
atypeMaxCutoff(i) = 0.0_dp |
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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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|
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if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then |
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biggestAtypeCutoff = atypeMaxCutoff(i) |
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endif |
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endif |
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enddo |
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|
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nGroupTypes = 0 |
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|
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|
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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|
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< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
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integer, intent(in) :: cutPolicy |
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|
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defaultRcut = defRcut |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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end subroutine setDefaultCutoffs |
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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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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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> |
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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> |
do g = 1, nGroupTypes |
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> |
if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) 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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> |
groupToGtype(i) = g |
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endif |
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enddo |
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> |
endif |
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> |
enddo |
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> |
|
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> |
!! allocate the gtypeCutoffMap here. |
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> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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> |
!! then we do a double loop over all the group TYPES to find the cutoff |
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> |
!! map between groups of two types |
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> |
|
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> |
do i = 1, nGroupTypes |
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> |
do j = 1, nGroupTypes |
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> |
|
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> |
write(*,*) 'cutoffPolicy = ', cutoffPolicy |
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> |
select case(cutoffPolicy) |
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> |
case(TRADITIONAL_CUTOFF_POLICY) |
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> |
thisRcut = maxval(gtypeMaxCutoff) |
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> |
case(MIX_CUTOFF_POLICY) |
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> |
thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
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> |
case(MAX_CUTOFF_POLICY) |
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> |
thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
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> |
case default |
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> |
call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
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> |
return |
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> |
end select |
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> |
gtypeCutoffMap(i,j)%rcut = thisRcut |
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> |
gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
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> |
skin = defaultRlist - defaultRcut |
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> |
gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
| 399 |
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|
| 400 |
< |
subroutine setCutoffPolicy(cutPolicy) |
| 400 |
> |
enddo |
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> |
enddo |
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> |
|
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> |
haveGtypeCutoffMap = .true. |
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> |
|
| 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 |
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> |
end subroutine setDefaultCutoffs |
| 416 |
> |
|
| 417 |
> |
subroutine setCutoffPolicy(cutPolicy) |
| 418 |
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|
| 419 |
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integer, intent(in) :: cutPolicy |
| 420 |
|
cutoffPolicy = cutPolicy |
| 421 |
|
call createGtypeCutoffMap() |
| 422 |
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|
| 423 |
< |
end subroutine setDefaultCutoffs |
| 423 |
> |
end subroutine setCutoffPolicy |
| 424 |
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|
| 425 |
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|
| 426 |
|
subroutine setSimVariables() |
| 467 |
|
call setSimVariables() |
| 468 |
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endif |
| 469 |
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|
| 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 |
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|
| 476 |
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if (.not. haveNeighborList) then |
| 477 |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
| 496 |
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end subroutine doReadyCheck |
| 497 |
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< |
subroutine init_FF(use_RF_c, thisStat) |
| 499 |
> |
subroutine init_FF(use_RF, use_UW, use_DW, thisStat) |
| 500 |
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|
| 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 |
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integer, intent(out) :: thisStat |
| 505 |
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integer :: my_status, nMatches |
| 506 |
+ |
integer :: corrMethod |
| 507 |
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integer, pointer :: MatchList(:) => null() |
| 508 |
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real(kind=dp) :: rcut, rrf, rt, dielect |
| 509 |
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|
| 511 |
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thisStat = 0 |
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|
| 513 |
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!! Fortran's version of a cast: |
| 514 |
< |
FF_uses_RF = use_RF_c |
| 514 |
> |
FF_uses_RF = use_RF |
| 515 |
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|
| 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 |
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
| 527 |
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!! |
| 740 |
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iend = nGroups - 1 |
| 741 |
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#endif |
| 742 |
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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 |
| 743 |
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|
| 744 |
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if (update_nlist) point(i) = nlist + 1 |
| 745 |
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|
| 777 |
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q_group(:,j), d_grp, rgrpsq) |
| 778 |
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#endif |
| 779 |
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|
| 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 |
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|
| 1086 |
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|
| 1087 |
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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 |
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|
