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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9442 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-11 15:30:18 +00:00
parent c1fbf88ee7
commit 59b8846dc5
1 changed files with 5 additions and 7 deletions
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12
src/KSPACE/pppm_disp.cpp
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@ -3479,13 +3479,11 @@ void PPPMDisp::compute_gf_6()
sqk = pow(qx,2.0) + pow(qy,2.0) + pow(qz,2.0);
if (sqk != 0.0) {
denominator = gf_denom(snx2,sny2,snz2, gf_b_6, order_6);
rtsqk = sqrt(sqk);
term = (1-2*sqk*inv2ew*inv2ew)*sx*sy*sz +
2*sqk*rtsqk*inv2ew*inv2ew*inv2ew*rtpi*erfc(rtsqk*inv2ew);
greensfn_6[n++] = numerator*term*wx*wy*wz/denominator;
} else greensfn_6[n++] = 0.0;
denominator = gf_denom(snx2,sny2,snz2, gf_b_6, order_6);
rtsqk = sqrt(sqk);
term = (1-2*sqk*inv2ew*inv2ew)*sx*sy*sz +
2*sqk*rtsqk*inv2ew*inv2ew*inv2ew*rtpi*erfc(rtsqk*inv2ew);
greensfn_6[n++] = numerator*term*wx*wy*wz/denominator;
}
}
}