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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 1.32 2005-08-26 21:30:30 chrisfen Exp $, $Date: 2005-08-26 21:30:30 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
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!! @version $Id: doForces.F90,v 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $ |
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module doForces |
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logical, save :: SIM_requires_prepair_calc |
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logical, save :: SIM_uses_PBC |
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integer, save :: corrMethod |
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public :: init_FF |
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public :: setDefaultCutoffs |
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public :: do_force_loop |
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end subroutine doReadyCheck |
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subroutine init_FF(use_RF_c, thisStat) |
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subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat) |
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logical, intent(in) :: use_RF_c |
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logical, intent(in) :: use_UW_c |
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logical, intent(in) :: use_DW_c |
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integer, intent(out) :: thisStat |
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integer :: my_status, nMatches |
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integer :: corrMethod |
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integer, pointer :: MatchList(:) => null() |
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real(kind=dp) :: rcut, rrf, rt, dielect |
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!! Fortran's version of a cast: |
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FF_uses_RF = use_RF_c |
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!! set the electrostatic correction method |
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if (use_UW_c .eq. .true.) then |
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corrMethod = 1 |
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elseif (use_DW_c .eq. .true.) then |
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corrMethod = 2 |
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else |
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corrMethod = 0 |
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endif |
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!! init_FF is called *after* all of the atom types have been |
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!! defined in atype_module using the new_atype subroutine. |
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!! |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot, eFrame, f, t, do_pot) |
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pot, eFrame, f, t, do_pot, corrMethod) |
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if (FF_uses_RF .and. SIM_uses_RF) then |
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