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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 1.3 2004-10-21 20:15:25 gezelter Exp $, $Date: 2004-10-21 20:15:25 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: LJ.F90,v 1.4 2004-10-22 20:22:47 gezelter Exp $, $Date: 2004-10-22 20:22:47 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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module lj |
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use atype_module |
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public :: useGeometricMixing |
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public :: do_lj_pair |
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public :: newLJtype |
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public :: getSigma |
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public :: getEpsilon |
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contains |
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ParameterMap(ident)%sigma = sigma |
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end subroutine newLJtype |
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function getSigma(atid) result (s) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: s |
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if (.not.allocated(ParameterMap)) then |
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call handleError("LJ", "no ParameterMap was present before first call of getSigma!") |
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return |
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end if |
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s = ParameterMap(atid)%sigma |
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end function getSigma |
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function getEpsilon(atid) result (e) |
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integer, intent(in) :: atid |
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integer :: localError |
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real(kind=dp) :: e |
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if (.not.allocated(ParameterMap)) then |
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call handleError("dipole-dipole", "no ParameterMap was present before first call of getEpsilon!") |
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return |
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end if |
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e = ParameterMap(atid)%epsilon |
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end function getEpsilon |
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subroutine setCutoffLJ(rcut, do_shift, status) |
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logical, intent(in):: do_shift |
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integer :: status, myStatus |
