| 2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
|
!! @author Charles F. Vardeman II |
| 4 |
|
!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.10 2003-07-16 21:30:54 mmeineke Exp $, $Date: 2003-07-16 21:30:54 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
| 5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.14 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
| 6 |
|
|
| 7 |
|
module lj |
| 8 |
|
use definitions |
| 138 |
|
! do self mixing rule |
| 139 |
|
ljMixed(i,i)%sigma = mySigma_i |
| 140 |
|
|
| 141 |
< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 142 |
< |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
| 141 |
> |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
| 142 |
> |
|
| 143 |
> |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
| 144 |
|
|
| 145 |
|
ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
| 146 |
|
|
| 147 |
+ |
|
| 148 |
|
ljMixed(i,i)%epsilon = myEpsilon_i |
| 149 |
|
|
| 150 |
|
ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
| 192 |
|
integer, intent(in) :: atom1, atom2 |
| 193 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 194 |
|
real( kind = dp ) :: pot |
| 195 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
| 195 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
| 196 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 197 |
|
logical, intent(in) :: do_pot, do_stress |
| 198 |
|
|
| 317 |
|
|
| 318 |
|
if (present(status)) status = 0 |
| 319 |
|
select case (LJ_Mixing_Policy) |
| 320 |
< |
case (LB_MIXING_RULE) |
| 320 |
> |
case (1) |
| 321 |
|
select case (thisParam) |
| 322 |
|
case ("sigma") |
| 323 |
|
myMixParam = 0.5_dp * (param1 + param2) |
