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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 1.13 2003-08-27 16:16:01 tim Exp $, $Date: 2003-08-27 16:16:01 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module sticky_pair |
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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(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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real (kind=dp), dimension(9,nLocal) :: A |
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real (kind=dp), dimension(3,nLocal) :: f |
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real (kind=dp), dimension(3,nLocal) :: 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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return |
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endif |
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if ( rij .LE. SSD_rbig ) then |
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r3 = r2*rij |
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f(3,atom2) = f(3,atom2) - fzradial |
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#endif |
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if (do_stress) then |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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id2 = atom2 |
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#endif |
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– |
if (do_stress) then |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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! because the d vector is the rj - ri vector, and |
