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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 1.9 2003-05-13 21:23:41 mmeineke Exp $, $Date: 2003-05-13 21:23:41 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.10 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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module sticky_pair |
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if (do_stress) then |
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if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 335 |
< |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 336 |
< |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 337 |
< |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
| 338 |
< |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
| 339 |
< |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
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< |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
| 341 |
< |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
| 342 |
< |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
| 343 |
< |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
| 335 |
> |
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| 336 |
> |
! because the d vector is the rj - ri vector, and |
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! because fxradial, fyradial, and fzradial are the |
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! (positive) force on atom i (negative on atom j) we need |
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! a negative sign here: |
| 340 |
> |
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| 341 |
> |
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
| 342 |
> |
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
| 343 |
> |
tau_Temp(3) = tau_Temp(3) - d(1) * fzradial |
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> |
tau_Temp(4) = tau_Temp(4) - d(2) * fxradial |
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> |
tau_Temp(5) = tau_Temp(5) - d(2) * fyradial |
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> |
tau_Temp(6) = tau_Temp(6) - d(2) * fzradial |
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> |
tau_Temp(7) = tau_Temp(7) - d(3) * fxradial |
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> |
tau_Temp(8) = tau_Temp(8) - d(3) * fyradial |
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> |
tau_Temp(9) = tau_Temp(9) - d(3) * fzradial |
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> |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
