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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 1.4 2003-04-04 22:22:30 chuckv Exp $, $Date: 2003-04-04 22:22:30 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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module sticky_pair |
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use force_globals |
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use definitions |
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use simulation |
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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(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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real (kind=dp), dimension(:,:) :: A |
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real (kind=dp), dimension(:,:) :: f |
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real (kind=dp), dimension(:,:) :: t |
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real (kind=dp), dimension(9,getNlocal()) :: A |
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real (kind=dp), dimension(3,getNlocal()) :: f |
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real (kind=dp), dimension(3,getNlocal()) :: t |
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logical, intent(in) :: do_pot, do_stress |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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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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wip = zif*zif*zis*zis - SSD_w0 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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if (do_pot) then |
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#ifdef IS_MPI |
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#endif |
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! Now, on to the forces: |
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write(*,'(a4,3es12.3)') 't1= ', t(1:3,atom1) |
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write(*,'(a4,3es12.3)') 't2= ', t(1:3,atom2) |
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write(*,*) |
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! first rotate the i terms back into the lab frame: |
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#ifdef IS_MPI |
