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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-01 19:38:10 +00:00
parent 611e614170
commit 4990f2e53d
39 changed files with 186 additions and 185 deletions
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8
src/pair_beck.cpp
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@ -105,7 +105,7 @@ void PairBeck::compute(int eflag, int vflag)
alphaij = alpha[itype][jtype];
betaij = beta[itype][jtype];
term1 = aaij*aaij + rsq;
term2 = 1.0/pow(term1,5);
term2 = 1.0/pow(term1,5.0);
term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
term4 = alphaij + r5*betaij;
term5 = alphaij + 6.0*r5*betaij;
@ -125,7 +125,7 @@ void PairBeck::compute(int eflag, int vflag)
}
if (eflag) {
term6 = 1.0/pow(term1,3);
term6 = 1.0/pow(term1,3.0);
term1inv = 1.0/term1;
evdwl = AA[itype][jtype]*exp(-1.0*r*term4);
evdwl -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);
@ -344,7 +344,7 @@ double PairBeck::single(int i, int j, int itype, int jtype,
alphaij = alpha[itype][jtype];
betaij = beta[itype][jtype];
term1 = aaij*aaij + rsq;
term2 = 1.0/pow(term1,5);
term2 = 1.0/pow(term1,5.0);
term3 = 21.672 + 30.0*aaij*aaij + 6.0*rsq;
term4 = alphaij + r5*betaij;
term5 = alphaij + 6.0*r5*betaij;
@ -353,7 +353,7 @@ double PairBeck::single(int i, int j, int itype, int jtype,
force_beck -= BB[itype][jtype]*r*term2*term3;
fforce = factor_lj*force_beck*rinv;
term6 = 1.0/pow(term1,3);
term6 = 1.0/pow(term1,3.0);
term1inv = 1.0/term1;
phi_beck = AA[itype][jtype]*exp(-1.0*r*term4);
phi_beck -= BB[itype][jtype]*term6*(1.0+(2.709+3.0*aaij*aaij)*term1inv);