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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: LJ.F90,v 1.26 2007-04-06 21:53:42 gezelter Exp $, $Date: 2007-04-06 21:53:42 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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!! @version $Id: LJ.F90,v 1.27 2007-04-09 18:24:00 gezelter Exp $, $Date: 2007-04-09 18:24:00 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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module lj |
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ros = rij * sigmai |
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myPotC = 0.0_DP |
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myDerivC = 0.0_DP |
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if (isSoftCore) then |
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endif |
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pot_temp = epsilon * (myPot - myPotC) |
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!! these are the shifted POTENTIAL variants. |
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! pot_temp = epsilon * (myPot - myPotC) |
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! dudr = sw * epsilon * myDeriv * sigmai |
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!! these are the shifted FORCE variants. |
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pot_temp = epsilon * (myPot - myPotC - myDerivC * (rij - rcut) * sigmai) |
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dudr = sw * epsilon * (myDeriv - myDerivC) * sigmai |
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vpair = vpair + pot_temp |
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dudr = sw * epsilon * myDeriv * sigmai |
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drdx = d(1) / rij |
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drdy = d(2) / rij |
