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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: calc_sticky_pair.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.2 2003-03-24 21:55:34 gezelter Exp $, $Date: 2003-03-24 21:55:34 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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module sticky_pair |
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real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
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real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
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real (kind=dp) :: fxradial, fyradial, fzradial |
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real (kind=dp) :: rijtest, rjitest |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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xj2 = xj*xj |
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yj2 = yj*yj |
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zj2 = zj*zj |
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call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
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wi = 2.0d0*(xi2-yi2)*zi / r3 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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– |
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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*SSD_v0*(s*w + sp*wp) |
