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Corrected error in etail and ptail 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13435 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-04-28 00:01:00 +00:00
parent e416658ad0
commit 5a88d7477a
1 changed files with 16 additions and 16 deletions
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32
src/pair_lj_expand.cpp
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@ -269,26 +269,26 @@ double PairLJExpand::init_one(int i, int j)
double sig2 = sigma[i][j]*sigma[i][j];
double sig6 = sig2*sig2*sig2;
double shiftcut = shift[i][j] - cut[i][j];
double rc3 = shiftcut*shiftcut*shiftcut;
double rc4 = rc3*shiftcut;
double rc5 = rc4*shiftcut;
double rc6 = rc5*shiftcut;
double rcut = cut[i][j];
double rc3 = rcut*rcut*rcut;
double rc4 = rc3*rcut;
double rc5 = rc4*rcut;
double rc6 = rc5*rcut;
double rc9 = rc6*rc3;
double rc10 = rc9*shiftcut;
double rc11 = rc10*shiftcut;
double rc12 = rc11*shiftcut;
double rc10 = rc9*rcut;
double rc11 = rc10*rcut;
double rc12 = rc11*rcut;
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*((-1.0/(9.0*rc9) + shift[i][j]/(5.0*rc10) -
shift2/(11.0*rc11))*sig6 +
1.0/(3.0*rc3) - shift[i][j]/(2.0*rc4) + shift2/(5.0*rc5));
ptail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
sig6* ((-4.0/(3.0*rc9) + 18.0*shift[i][j]/(5.0*rc10) -
36.0*shift2/(11.0*rc11) + shift3/rc12)*sig6 +
2.0/rc3 - 9.0*shift[i][j]/(2.0*rc4) +
18.0*shift2/(5.0*rc5) - shift3/rc6)/3.0;
sig6*(sig6*(1.0/(9.0*rc9) + shift[i][j]/(5.0*rc10) +
shift2/(11.0*rc11)) -
(1.0/(3.0*rc3) + shift[i][j]/(2.0*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)) -
(1.0/(3.0*rc3) + 3.0*shift[i][j]/(4.0*rc4) +
3.0*shift2/(5.0*rc5) + shift3/(6.0*rc6)));
}
return cut[i][j] + shift[i][j];