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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 1.12 2003-07-17 20:38:11 gezelter Exp $, $Date: 2003-07-17 20:38:11 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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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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module sticky_pair |
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real (kind=dp) :: rijtest, rjitest |
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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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– |
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if (.not.sticky_initialized) then |
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write(*,*) 'Sticky forces not initialized!' |
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return |
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f(1,atom2) = f(1,atom2) - fxradial |
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f(2,atom2) = f(2,atom2) - fyradial |
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f(3,atom2) = f(3,atom2) - fzradial |
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#endif |
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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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#else |
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id1 = atom1 |
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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(atom1) .ne. molMembershipList(atom2)) 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 |
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! because fxradial, fyradial, and fzradial are the |
