| 9 |
|
!! @author Matthew Meineke |
| 10 |
|
!! @author Christopher Fennel |
| 11 |
|
!! @author J. Daniel Gezelter |
| 12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.17 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
| 12 |
> |
!! @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 $ |
| 13 |
|
|
| 14 |
|
module sticky_pair |
| 15 |
|
|
| 76 |
|
|
| 77 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, & |
| 78 |
|
do_pot, do_stress) |
| 79 |
< |
|
| 79 |
> |
|
| 80 |
|
!! This routine does only the sticky portion of the SSD potential |
| 81 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 82 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 83 |
< |
|
| 83 |
> |
|
| 84 |
|
!! We assume that the rotation matrices have already been calculated |
| 85 |
|
!! and placed in the A array. |
| 86 |
|
|
