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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 1.86 2007-04-09 18:24:00 gezelter Exp $, $Date: 2007-04-09 18:24:00 $, $Name: not supported by cvs2svn $, $Revision: 1.86 $ |
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!! @version $Id: doForces.F90,v 1.87 2007-04-20 18:15:46 chrisfen Exp $, $Date: 2007-04-20 18:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.87 $ |
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module doForces |
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real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut |
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real(kind=dp), save :: skinThickness |
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logical, save :: defaultDoShift |
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logical, save :: defaultDoShiftPot |
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logical, save :: defaultDoShiftFrc |
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public :: init_FF |
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public :: setCutoffs |
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haveGtypeCutoffMap = .true. |
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end subroutine createGtypeCutoffMap |
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subroutine setCutoffs(defRcut, defRsw) |
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subroutine setCutoffs(defRcut, defRsw, defSP, defSF) |
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real(kind=dp),intent(in) :: defRcut, defRsw |
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logical, intent(in) :: defSP, defSF |
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character(len = statusMsgSize) :: errMsg |
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integer :: localError |
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defaultRcut = defRcut |
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defaultRsw = defRsw |
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defaultDoShift = .false. |
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defaultDoShiftPot = defSP |
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defaultDoShiftFrc = defSF |
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if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then |
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write(errMsg, *) & |
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'cutoffRadius and switchingRadius are set to the same', newline & |
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// tab, 'value. OOPSE will use shifted force van der Waals', newline & |
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// tab, 'potentials instead of switching functions.' |
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call handleInfo("setCutoffs", errMsg) |
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defaultDoShift = .true. |
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if (defaultDoShiftFrc) then |
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write(errMsg, *) & |
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'cutoffRadius and switchingRadius are set to the', newline & |
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// tab, 'same value. OOPSE will use shifted force', newline & |
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// tab, 'potentials instead of switching functions.' |
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call handleInfo("setCutoffs", errMsg) |
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else |
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write(errMsg, *) & |
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'cutoffRadius and switchingRadius are set to the', newline & |
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// tab, 'same value. OOPSE will use shifted', newline & |
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// tab, 'potentials instead of switching functions.' |
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call handleInfo("setCutoffs", errMsg) |
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defaultDoShiftPot = .true. |
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endif |
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endif |
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localError = 0 |
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call setLJDefaultCutoff( defaultRcut, defaultDoShift ) |
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call setLJDefaultCutoff( defaultRcut, defaultDoShiftPot, & |
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defaultDoShiftFrc ) |
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call setElectrostaticCutoffRadius( defaultRcut, defaultRsw ) |
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call setCutoffEAM( defaultRcut ) |
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call setCutoffSC( defaultRcut ) |
