| 9 |
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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 1.4 2003-03-12 16:38:17 gezelter Exp $, $Date: 2003-03-12 16:38:17 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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> |
!! @version $Id: calc_sticky_pair.F90,v 1.5 2003-03-12 19:31:55 gezelter Exp $, $Date: 2003-03-12 19:31:55 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
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|
| 14 |
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module sticky_pair |
| 15 |
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|
| 59 |
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return |
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end subroutine set_sticky_params |
| 61 |
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|
| 62 |
< |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t) |
| 62 |
> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
| 63 |
> |
do_pot, do_stress) |
| 64 |
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|
| 65 |
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!! This routine does only the sticky portion of the SSD potential |
| 66 |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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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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+ |
logical, intent(in) :: do_pot, do_stress |
| 82 |
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|
| 83 |
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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 |
| 158 |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 159 |
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wp = wip + wjp |
| 160 |
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|
| 161 |
+ |
|
| 162 |
+ |
if (do_pot) then |
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#ifdef IS_MPI |
| 164 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 165 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 164 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
| 165 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp) |
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|
#else |
| 167 |
< |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 168 |
< |
#endif |
| 167 |
> |
pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp) |
| 168 |
> |
#endif |
| 169 |
> |
endif |
| 170 |
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|
| 171 |
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dwidx = 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 |
| 172 |
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dwidy = - 4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 |
| 323 |
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fzjj + fzij) |
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#endif |
| 325 |
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|
| 326 |
< |
if (doStress()) then |
| 326 |
> |
if (do_stress) then |
| 327 |
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tau_Temp(1) = tau_Temp(1) + fxradial * d(1) |
| 328 |
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tau_Temp(2) = tau_Temp(2) + fxradial * d(2) |
| 329 |
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tau_Temp(3) = tau_Temp(3) + fxradial * d(3) |
