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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 1.15 2005-09-21 17:20:14 chrisfen Exp $, $Date: 2005-09-21 17:20:14 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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!! @version $Id: LJ.F90,v 1.18 2005-10-12 21:00:49 gezelter Exp $, $Date: 2005-10-12 21:00:49 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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module lj |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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integer, parameter :: DP = selected_real_kind(15) |
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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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call createMixingMap() |
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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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#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 |
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pot_Col(atom2) = pot_Col(atom2) + sw*pot_temp*0.5 |
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pot_Row(VDW_POT,atom1) = pot_Row(VDW_POT,atom1) + sw*pot_temp*0.5 |
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pot_Col(VDW_POT,atom2) = pot_Col(VDW_POT,atom2) + sw*pot_temp*0.5 |
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endif |
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f_Row(1,atom1) = f_Row(1,atom1) + fx |
