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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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!! @version $Id: sticky.F90,v 1.2.2.1 2004-12-09 20:27:59 gezelter Exp $, $Date: 2004-12-09 20:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.2.2.1 $ |
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!! @version $Id: sticky.F90,v 1.2.2.2 2004-12-09 21:15:19 tim Exp $, $Date: 2004-12-09 21:15:19 $, $Name: not supported by cvs2svn $, $Revision: 1.2.2.2 $ |
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module sticky |
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use atype_module |
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use vector_class |
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use simulation |
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use status |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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real( kind = dp ), intent(in) :: w0, v0, v0p |
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real( kind = dp ), intent(in) :: rl, ru |
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real( kind = dp ), intent(in) :: rlp, rup |
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integer :: nATypes, myATID |
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isError = 0 |
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myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
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real (kind=dp) :: radcomxi, radcomyi, radcomzi |
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real (kind=dp) :: radcomxj, radcomyj, radcomzj |
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integer :: id1, id2 |
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integer :: me1, me2 |
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real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
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if (.not.allocated(StickyMap)) then |
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if (.not.allocated(StickyMap)) then |
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call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
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return |
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end if |
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!! calculates the switching functions and their derivatives for a given |
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subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
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real (kind=dp), intent(in) :: r |
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real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
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real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
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! distances must be in angstroms |
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subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
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use definitions, ONLY : dp |
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use sticky, ONLY : module_newStickyType = newStickyType |
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use sticky, ONLY : module_newStickyType => newStickyType |
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integer, intent(inout) :: c_ident, isError |
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real( kind = dp ), intent(inout) :: w0, v0, v0p, rl, ru, rlp, rup |
