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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 1.18 2004-05-11 21:31:14 gezelter Exp $, $Date: 2004-05-11 21:31:14 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.19 2004-05-24 21:03:25 gezelter Exp $, $Date: 2004-05-24 21:03:25 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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module sticky_pair |
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return |
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end subroutine set_sticky_params |
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|
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< |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, & |
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< |
do_pot, do_stress) |
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> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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> |
pot, A, f, t, do_pot) |
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|
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!! This routine does only the sticky portion of the SSD potential |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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integer, intent(in) :: atom1, atom2 |
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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), dimension(3), intent(inout) :: fpair |
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real (kind=dp) :: pot, vpair, sw |
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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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> |
logical, intent(in) :: do_pot |
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|
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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) :: r3, r5, r6, s, sp, dsdr, dspdr |
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f(3,atom2) = f(3,atom2) - fzradial |
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#endif |
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|
| 350 |
– |
if (do_stress) then |
| 351 |
– |
|
| 351 |
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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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> |
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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> |
id1 = atom1 |
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> |
id2 = atom2 |
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#endif |
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< |
|
| 359 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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< |
|
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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 |
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< |
! (positive) force on atom i (negative on atom j) we need |
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< |
! a negative sign here: |
| 366 |
< |
|
| 367 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
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< |
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
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< |
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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< |
|
| 377 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 378 |
< |
endif |
| 358 |
> |
|
| 359 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 360 |
> |
|
| 361 |
> |
fpair(1) = fpair(1) + fxradial |
| 362 |
> |
fpair(2) = fpair(2) + fyradial |
| 363 |
> |
fpair(3) = fpair(3) + fzradial |
| 364 |
> |
|
| 365 |
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endif |
| 366 |
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endif |
| 381 |
– |
|
| 367 |
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end subroutine do_sticky_pair |
| 368 |
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|
| 369 |
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!! calculates the switching functions and their derivatives for a given |
