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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 1.13 2005-08-09 22:33:48 gezelter Exp $, $Date: 2005-08-09 22:33:48 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: LJ.F90,v 1.16 2005-09-21 23:45:48 chuckv Exp $, $Date: 2005-09-21 23:45:48 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module lj |
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end type LJtype |
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type, private :: LJList |
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integer :: nLJtypes = 0 |
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integer :: Nljtypes = 0 |
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integer :: currentLJtype = 0 |
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type(LJtype), pointer :: LJtypes(:) => null() |
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integer, pointer :: atidToLJtype(:) => null() |
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defaultCutoff = thisRcut |
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defaultShift = shiftedPot |
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haveDefaultCutoff = .true. |
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!we only want to build LJ Mixing map if LJ is being used. |
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if(LJMap%nLJTypes /= 0) then |
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call createMixingMap() |
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end if |
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end subroutine setLJDefaultCutoff |
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subroutine setLJUniformCutoff(thisRcut, shiftedPot) |
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integer :: nLJtypes, i, j |
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real ( kind = dp ) :: s1, s2, e1, e2 |
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real ( kind = dp ) :: rcut6, tp6, tp12 |
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logical :: isSoftCore1, isSoftCore2 |
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logical :: isSoftCore1, isSoftCore2, doShift |
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if (LJMap%currentLJtype == 0) then |
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call handleError("LJ", "No members in LJMap") |
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else |
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if (haveDefaultCutoff) then |
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rcut6 = defaultCutoff**6 |
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doShift = defaultShift |
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else |
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call handleError("LJ", "No specified or default cutoff value!") |
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endif |
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tp6 = MixingMap(i,j)%sigma6/rcut6 |
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tp12 = tp6**2 |
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MixingMap(i,j)%delta =-4.0_DP*MixingMap(i,j)%epsilon*(tp12 - tp6) |
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MixingMap(i,j)%shiftedPot = doShift |
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if (i.ne.j) then |
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MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
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MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
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MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
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MixingMap(j,i)%rCut = MixingMap(i,j)%rCut |
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MixingMap(j,i)%delta = MixingMap(i,j)%delta |
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MixingMap(j,i)%rCutWasSet = MixingMap(i,j)%rCutWasSet |
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MixingMap(j,i)%shiftedPot = MixingMap(i,j)%shiftedPot |
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MixingMap(j,i)%isSoftCore = MixingMap(i,j)%isSoftCore |
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endif |
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enddo |
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enddo |
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fy = dudr * drdy |
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fz = dudr * drdz |
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– |
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#ifdef IS_MPI |
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if (do_pot) then |
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pot_Row(atom1) = pot_Row(atom1) + sw*pot_temp*0.5 |
