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!! @author Matthew Meineke |
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!! @author Christopher Fennell |
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!! @author J. Daniel Gezelter |
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!! @version $Id: sticky.F90,v 1.13 2005-05-29 21:16:25 chrisfen Exp $, $Date: 2005-05-29 21:16:25 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: sticky.F90,v 1.17 2005-10-12 21:00:50 gezelter Exp $, $Date: 2005-10-12 21:00:50 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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module sticky |
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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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public :: newStickyType |
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public :: do_sticky_pair |
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public :: destroyStickyTypes |
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public :: do_sticky_power_pair |
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public :: getStickyCut |
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public :: getStickyPowerCut |
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– |
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type :: StickyList |
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integer :: c_ident |
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real( kind = dp ) :: w0 = 0.0_dp |
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return |
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end subroutine newStickyType |
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function getStickyCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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real(kind=dp) :: cutValue |
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cutValue = StickyMap(atomID)%rbig |
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end function getStickyCut |
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function getStickyPowerCut(atomID) result(cutValue) |
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integer, intent(in) :: atomID |
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real(kind=dp) :: cutValue |
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cutValue = StickyMap(atomID)%rbig |
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end function getStickyPowerCut |
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subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, A, f, t, do_pot) |
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vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
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#else |
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pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
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#endif |
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if (do_pot) then |
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#ifdef IS_MPI |
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pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
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pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
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pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w)*sw |
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pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w)*sw |
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#else |
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pot = pot + 0.5d0*(v0*s*w)*sw |
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#endif |
