89 |
|
thisSim%nLRParticles = nLRParticles |
90 |
|
thisSim%box = box |
91 |
|
thisSim%rlist = rlist |
92 |
+ |
thisSIm%rlistsq = rlist * rlist |
93 |
|
thisSim%rcut = rcut |
94 |
|
thisSim%rcutsq = rcut * rcut |
95 |
|
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
135 |
|
integer :: natoms |
136 |
|
|
137 |
|
natoms = thisSim%nLRparticles |
138 |
< |
skin_thickness = thisSim%rlist |
138 |
> |
skin_thickness = thisSim%rlist - thisSim%rcut |
139 |
|
dispmx = 0.0E0_DP |
140 |
|
!! calculate the largest displacement of any atom in any direction |
141 |
|
|
253 |
|
thisrlist = thisSim%rlist |
254 |
|
if(present(rlist2)) rlist2 = thisSim%rlistsq |
255 |
|
|
256 |
+ |
|
257 |
|
end subroutine getRlist |
258 |
|
|
259 |
|
|