Created
June 13, 2013 04:10
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Testing extent to which airebo can be modified for better graphite
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diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp | |
index 6e1edb1..1d491d0 100644 | |
--- a/src/MANYBODY/pair_airebo.cpp | |
+++ b/src/MANYBODY/pair_airebo.cpp | |
@@ -709,6 +709,9 @@ void PairAIREBO::FLJ(int eflag, int vflag) | |
rljmax = sigcut * rljmin; | |
rljmin = sigmin * rljmin; | |
+ rljmin = 3.816370964251868; | |
+ rljmax = cutlj * sigma[itype][jtype]; | |
+ | |
if (rij > rljmax) { | |
slw = 0.0; | |
dslw = 0.0; | |
@@ -738,12 +741,13 @@ void PairAIREBO::FLJ(int eflag, int vflag) | |
Str = Sp2(rij,rcLJmin[itype][jtype],rcLJmax[itype][jtype],dStr); | |
VA = Str*cij*VLJ; | |
if (Str > 0.0) { | |
- scale = rcmin[itype][jtype] / rij; | |
- delscale[0] = scale * delij[0]; | |
- delscale[1] = scale * delij[1]; | |
- delscale[2] = scale * delij[2]; | |
- Stb = bondorderLJ(i,j,delscale,rcmin[itype][jtype],VA, | |
- delij,rij,f,vflag_atom); | |
+ Stb = 1.0; | |
+ /* scale = rcmin[itype][jtype] / rij; */ | |
+ /* delscale[0] = scale * delij[0]; */ | |
+ /* delscale[1] = scale * delij[1]; */ | |
+ /* delscale[2] = scale * delij[2]; */ | |
+ /* Stb = bondorderLJ(i,j,delscale,rcmin[itype][jtype],VA, */ | |
+ /* delij,rij,f,vflag_atom); */ | |
} else Stb = 0.0; | |
fpair = -(dStr * (Stb*cij*VLJ - cij*VLJ) + |
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