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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8043 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-04 19:29:56 +00:00
parent 3f9f4ea43a
commit a0fae3372b
1 changed files with 13 additions and 13 deletions
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26
src/MANYBODY/pair_airebo.cpp
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@ -706,20 +706,20 @@ void PairAIREBO::FLJ(int eflag, int vflag)
rljmax = sigcut * rljmin;
rljmin = sigmin * rljmin;
if (rij > rljmax){
slw = 0.0;
dslw = 0.0;}
else if (rij > rljmin){
drij = rij - rljmin;
swidth = rljmax - rljmin;
tee = drij / swidth;
tee2 = pow (tee,2);
slw = 1.0 - tee2 * (3.0 - 2.0 * tee);
dslw = 6.0 * tee * (1.0 - tee) / rij / swidth;
if (rij > rljmax) {
slw = 0.0;
dslw = 0.0;
} else if (rij > rljmin) {
drij = rij - rljmin;
swidth = rljmax - rljmin;
tee = drij / swidth;
tee2 = pow (tee,2);
slw = 1.0 - tee2 * (3.0 - 2.0 * tee);
dslw = 6.0 * tee * (1.0 - tee) / rij / swidth;
} else {
slw = 1.0;
dslw = 0.0;
}
else
slw = 1.0;
dslw = 0.0;
r2inv = 1.0/rijsq;
r6inv = r2inv*r2inv*r2inv;