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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 1.45 2005-09-16 20:36:55 chrisfen Exp $, $Date: 2005-09-16 20:36:55 $, $Name: not supported by cvs2svn $, $Revision: 1.45 $ |
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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 |
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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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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 :: rcuti |
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contains |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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rcuti = 1.0_dp / defaultRcut |
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end subroutine setDefaultCutoffs |
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subroutine setCutoffPolicy(cutPolicy) |
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end subroutine doReadyCheck |
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subroutine init_FF(thisESM, dampingAlpha, thisStat) |
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subroutine init_FF(thisESM, thisStat) |
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integer, intent(in) :: thisESM |
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real(kind=dp), intent(in) :: dampingAlpha |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer, pointer :: MatchList(:) => null() |
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!! check to make sure the reaction field setting makes sense |
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if (FF_uses_Dipoles) then |
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if (electrostaticSummationMethod == 3) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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dielect = getDielect() |
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call initialize_rf(dielect) |
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endif |
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else |
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if (electrostaticSummationMethod == 3) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
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haveSaneForceField = .false. |
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if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
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if (electrostaticSummationMethod == 3) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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#ifdef IS_MPI |
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call scatter(rf_Row,rf,plan_atom_row_3d) |
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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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if (electrostaticSummationMethod == 3) then |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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! CHECK ME (RF needs to know about all electrostatic types) |
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call accumulate_rf(i, j, r, eFrame, sw) |
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function FF_RequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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if (electrostaticSummationMethod == 3) doesit = .true. |
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if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true. |
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end function FF_RequiresPostpairCalc |
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#ifdef PROFILE |
