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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2643 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-03-16 15:21:22 +00:00
parent 2fd543d116
commit 3cfe126105
1 changed files with 2 additions and 2 deletions
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4
src/pair_lj_smooth.cpp
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@ -285,7 +285,7 @@ double PairLJSmooth::init_one(int i, int j)
double r6inv = 1.0/pow(cut_inner[i][j],6.0);
double t = cut[i][j] - cut_inner[i][j];
double tsq = t*t;
double ratio = sigma[i][j]/cut[i][j];
double ratio = sigma[i][j] / cut_inner[i][j];
ljsw0[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j];
ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) /
@ -302,7 +302,7 @@ double PairLJSmooth::init_one(int i, int j)
ljsw2[i][j] = 0.0;
ljsw3[i][j] = 0.0;
ljsw4[i][j] = 0.0;
double ratio = sigma[i][j] / cut[i][j];
double ratio = sigma[i][j] / cut_inner[i][j];
if (offset_flag)
offset[i][j] = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
else offset[i][j] = 0.0;