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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 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $ |
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module doForces |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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integer, save :: corrMethod |
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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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#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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real(kind=dp) :: myRcut |
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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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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 |
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real(kind=dp):: thisSigma, bigSigma, thisRcut |
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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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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_StickyPower) then |
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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_GayBerne) then |
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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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iend = nGroups |
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#endif |
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outer: do i = istart, iend |
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n_in_i = groupStartRow(i+1) - groupStartRow(i) |
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#ifdef IS_MPI |
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jstart = 1 |
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jend = nGroupsInCol |
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jstart = 1 |
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jend = nGroupsInCol |
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#else |
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jstart = i+1 |
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jend = nGroups |
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jstart = i+1 |
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jend = nGroups |
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#endif |
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enddo outer |
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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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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cutoffPolicy = cutPolicy |
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call createGtypeCutoffMap() |
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end subroutine setDefaultCutoffs |
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end subroutine setCutoffPolicy |
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subroutine setSimVariables() |
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end subroutine doReadyCheck |
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subroutine init_FF(use_RF_c, thisStat) |
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subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
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logical, intent(in) :: use_RF_c |
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logical, intent(in) :: use_UW_c |
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logical, intent(in) :: use_DW_c |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer :: corrMethod |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! Fortran's version of a cast: |
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FF_uses_RF = use_RF_c |
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!! set the electrostatic correction method |
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if (use_UW_c .eq. .true.) then |
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corrMethod = 1 |
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elseif (use_DW_c .eq. .true.) then |
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corrMethod = 2 |
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else |
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corrMethod = 0 |
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endif |
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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. |
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!! |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, eFrame, f, t, do_pot) |
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pot, eFrame, f, t, do_pot, corrMethod) |
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if (FF_uses_RF .and. SIM_uses_RF) then |
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