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corrections to pair style morse/smooth/linear contributed by David R. Heine

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This commit is contained in:
Axel Kohlmeyer
2017-05-12 23:40:24 -04:00
parent 06c151421c
commit 6aa0250bc5
1 changed files with 5 additions and 4 deletions
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9
src/USER-MISC/pair_morse_smooth_linear.cpp
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@ -104,7 +104,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag)
dexp = exp(-alpha[itype][jtype] * dr);
fpartial = morse1[itype][jtype] * (dexp*dexp - dexp) / r;
fpair = factor_lj * ( fpartial - der_at_cutoff[itype][jtype] / r);
fpair = factor_lj * ( fpartial + der_at_cutoff[itype][jtype] / r);
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -118,7 +118,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag)
if (eflag) {
evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
offset[itype][jtype];
evdwl += ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
evdwl -= ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
evdwl *= factor_lj;
}
@ -349,10 +349,11 @@ double PairMorseSmoothLinear::single(int i, int j, int itype, int jtype, double
r = sqrt(rsq);
dr = r - r0[itype][jtype];
dexp = exp(-alpha[itype][jtype] * dr);
fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
fforce = factor_lj * (morse1[itype][jtype] * (dexp*dexp - dexp)
+ der_at_cutoff[itype][jtype]) / r;
phi = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - offset[itype][jtype];
dr = cut[itype][jtype] - r0[itype][jtype];
dr = cut[itype][jtype] - r;
phi += dr * der_at_cutoff[itype][jtype];
return factor_lj*phi;