| 9 |
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!! @author Matthew Meineke |
| 10 |
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!! @author Christopher Fennel |
| 11 |
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!! @author J. Daniel Gezelter |
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< |
!! @version $Id: calc_sticky_pair.F90,v 1.6 2003-04-07 21:20:38 mmeineke Exp $, $Date: 2003-04-07 21:20:38 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $ |
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> |
!! @version $Id: calc_sticky_pair.F90,v 1.8 2003-04-09 04:06:43 gezelter Exp $, $Date: 2003-04-09 04:06:43 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
| 13 |
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| 14 |
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module sticky_pair |
| 15 |
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|
| 308 |
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f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
| 309 |
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f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
| 310 |
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#else |
| 311 |
< |
f(1,atom1) = f(1,atom1) - fxradial |
| 312 |
< |
f(2,atom1) = f(2,atom1) - fyradial |
| 313 |
< |
f(3,atom1) = f(3,atom1) - fzradial |
| 311 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
| 312 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
| 313 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
| 314 |
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|
| 315 |
< |
f(1,atom2) = f(1,atom2) + fxradial |
| 316 |
< |
f(2,atom2) = f(2,atom2) + fyradial |
| 317 |
< |
f(3,atom2) = f(3,atom2) + fzradial |
| 315 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
| 316 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
| 317 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
| 318 |
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#endif |
| 319 |
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|
| 320 |
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if (do_stress) then |
| 321 |
< |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 322 |
< |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 323 |
< |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
| 324 |
< |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
| 325 |
< |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
| 326 |
< |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
| 327 |
< |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
| 328 |
< |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
| 329 |
< |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
| 330 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 321 |
> |
if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then |
| 322 |
> |
tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 323 |
> |
tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 324 |
> |
tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
| 325 |
> |
tau_Temp(4) = tau_Temp(4) + fyradial * d(1) |
| 326 |
> |
tau_Temp(5) = tau_Temp(5) + fyradial * d(2) |
| 327 |
> |
tau_Temp(6) = tau_Temp(6) + fyradial * d(3) |
| 328 |
> |
tau_Temp(7) = tau_Temp(7) + fzradial * d(1) |
| 329 |
> |
tau_Temp(8) = tau_Temp(8) + fzradial * d(2) |
| 330 |
> |
tau_Temp(9) = tau_Temp(9) + fzradial * d(3) |
| 331 |
> |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 332 |
> |
endif |
| 333 |
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endif |
| 334 |
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| 335 |
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end subroutine do_sticky_pair |
