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 1.12 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.17 2004-02-09 14:48:57 chrisfen Exp $, $Date: 2004-02-09 14:48:57 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
6 |
|
|
7 |
|
module lj |
8 |
|
use definitions |
59 |
|
integer, intent(out) :: status |
60 |
|
integer :: myStatus |
61 |
|
|
62 |
< |
if (mix_Policy == 1) then |
63 |
< |
LJ_Mixing_Policy = 1 |
62 |
> |
if (mix_Policy == LB_MIXING_RULE) then |
63 |
> |
LJ_Mixing_Policy = LB_MIXING_RULE |
64 |
|
else |
65 |
< |
if (mix_Policy == 2) then |
66 |
< |
LJ_Mixing_Policy = 2 |
65 |
> |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
66 |
> |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
67 |
|
else |
68 |
|
write(*,*) 'Unknown Mixing Policy!' |
69 |
|
status = -1 |
93 |
|
status = 0 |
94 |
|
|
95 |
|
LJ_rcut = rcut |
96 |
+ |
!!$ ! ATTENTION! This is a hardwiring of rcut! |
97 |
+ |
!!$ LJ_rcut = 9.0d0 |
98 |
|
haveCut = .true. |
99 |
|
|
100 |
|
if (havePolicy) then |
133 |
|
|
134 |
|
rcut6 = LJ_rcut**6 |
135 |
|
|
136 |
+ |
! This loops through all atypes, even those that don't support LJ forces. |
137 |
|
do i = 1, nAtypes |
138 |
|
|
139 |
|
call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
195 |
|
integer, intent(in) :: atom1, atom2 |
196 |
|
real( kind = dp ), intent(in) :: rij, r2 |
197 |
|
real( kind = dp ) :: pot |
198 |
< |
real( kind = dp ), dimension(3,getNlocal()) :: f |
198 |
> |
real( kind = dp ), dimension(3,nLocal) :: f |
199 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
200 |
|
logical, intent(in) :: do_pot, do_stress |
201 |
|
|
211 |
|
real( kind = dp ) :: delta |
212 |
|
integer :: id1, id2 |
213 |
|
|
211 |
– |
|
214 |
|
if (rij.lt.LJ_rcut) then |
215 |
|
|
216 |
|
! Look up the correct parameters in the mixing matrix |