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Merge pull request #1101 from Pakketeretet2/bugfix-pair-morse-smooth-linear

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Bugfix pair morse smooth linear
This commit is contained in:
Richard Berger
2018-09-07 23:38:16 -04:00
committed by GitHub
parent aea148a86a 5003354fba
commit e325c78628
1 changed files with 10 additions and 7 deletions
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17
src/USER-MISC/pair_morse_smooth_linear.cpp
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@ -30,7 +30,6 @@ using namespace LAMMPS_NS;
PairMorseSmoothLinear::PairMorseSmoothLinear(LAMMPS *lmp) : Pair(lmp)
{
writedata = 1;
}
/* ---------------------------------------------------------------------- */
@ -117,7 +116,7 @@ void PairMorseSmoothLinear::compute(int eflag, int vflag)
if (eflag) {
evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
offset[itype][jtype];
offset[itype][jtype];
evdwl -= ( r - cut[itype][jtype] ) * der_at_cutoff[itype][jtype];
evdwl *= factor_lj;
}
@ -203,6 +202,14 @@ void PairMorseSmoothLinear::coeff(int narg, char **arg)
alpha[i][j] = alpha_one;
r0[i][j] = r0_one;
cut[i][j] = cut_one;
morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
der_at_cutoff[i][j] = -2.0*alpha[i][j]*d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));
setflag[i][j] = 1;
count++;
}
@ -222,17 +229,13 @@ double PairMorseSmoothLinear::init_one(int i, int j)
morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
der_at_cutoff[i][j] = -2.0*alpha[i][j]*d0[i][j] * (exp(2.0*alpha_dr) - exp(alpha_dr));
d0[j][i] = d0[i][j];
alpha[j][i] = alpha[i][j];
r0[j][i] = r0[i][j];
morse1[j][i] = morse1[i][j];
der_at_cutoff[j][i] = der_at_cutoff[i][j];
offset[j][i] = offset[i][j];
cut[j][i] = cut[i][j];
return cut[i][j];
}