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Made formulas a little more obvious 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13441 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-04-28 15:36:09 +00:00
parent 6ec03732d1
commit 189e6df16e
1 changed files with 4 additions and 4 deletions
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8
src/pair_lj_expand.cpp
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@ -281,12 +281,12 @@ double PairLJExpand::init_one(int i, int j)
double shift2 = shift[i][j]*shift[i][j];
double shift3 = shift2*shift[i][j];
etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
sig6*(sig6*(1.0/(9.0*rc9) + shift[i][j]/(5.0*rc10) +
sig6*(sig6*(1.0/(9.0*rc9) + 2.0*shift[i][j]/(10.0*rc10) +
shift2/(11.0*rc11)) -
(1.0/(3.0*rc3) + shift[i][j]/(2.0*rc4) + shift2/(5.0*rc5)));
(1.0/(3.0*rc3) + 2.0*shift[i][j]/(4.0*rc4) + shift2/(5.0*rc5)));
ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
sig6*(sig6*(2.0/(9.0*rc9) + 3.0*shift[i][j]/(5.0*rc10) +
6.0*shift2/(11.0*rc11) + shift3/(6.0*rc12)) -
sig6*(2.0*sig6*(1.0/(9.0*rc9) + 3.0*shift[i][j]/(10.0*rc10) +
3.0*shift2/(11.0*rc11) + shift3/(12.0*rc12)) -
(1.0/(3.0*rc3) + 3.0*shift[i][j]/(4.0*rc4) +
3.0*shift2/(5.0*rc5) + shift3/(6.0*rc6)));
}