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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8155 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-05-23 15:35:26 +00:00
parent 68f5b6d394
commit 931260a4a2
1 changed files with 8 additions and 6 deletions
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14
src/MANYBODY/pair_airebo.cpp
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@ -2079,6 +2079,8 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
NconjtmpI = 0.0;
NconjtmpJ = 0.0;
Etmp = 0.0;
Stb = 0.0;
dStb = 0.0;
REBO_neighs = REBO_firstneigh[i];
for (k = 0; k < REBO_numneigh[i]; k++) {
@ -2102,8 +2104,8 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
// evaluate splines g and derivatives dg
g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
Etmp = Etmp+(wik*g*exp(lamdajik));
tmp3 = tmp3+(wik*dgdN*exp(lamdajik));
Etmp += (wik*g*exp(lamdajik));
tmp3 += (wik*dgdN*exp(lamdajik));
NconjtmpI = NconjtmpI+(kronecker(ktype,0)*wik*Sp(Nki,Nmin,Nmax,dS));
}
}
@ -2142,8 +2144,8 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
// evaluate splines g and derivatives dg
g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
Etmp = Etmp+(wjl*g*exp(lamdaijl));
tmp3 = tmp3+(wjl*dgdN*exp(lamdaijl));
Etmp += (wjl*g*exp(lamdaijl));
tmp3 += (wjl*dgdN*exp(lamdaijl));
NconjtmpJ = NconjtmpJ+(kronecker(ltype,0)*wjl*Sp(Nlj,Nmin,Nmax,dS));
}
}
@ -2192,7 +2194,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
costmp = 0.5*(rij2+rik2-rjk2)/rijmag/rikmag;
tspjik = Sp2(costmp,thmin,thmax,dtsjik);
if (sqrt(1.0 - cos321*cos321) != 0.0) {
if (sqrt(1.0 - cos321*cos321) > sqrt(TOL)) {
wik = Sp(rikmag,rcmin[itype][ktype],rcmaxp[itype][ktype],dwik);
REBO_neighs_j = REBO_firstneigh[j];
for (l = 0; l < REBO_numneigh[j]; l++) {
@ -2217,7 +2219,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
costmp = 0.5*(rij2+rjl2-ril2)/rijmag/rjlmag;
tspijl = Sp2(costmp,thmin,thmax,dtsijl);
if (sqrt(1.0 - cos234*cos234) != 0.0) {
if (sqrt(1.0 - cos234*cos234) > sqrt(TOL)) {
wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmaxp[jtype][ltype],dS);
crosskij[0] = (rij[1]*rik[2]-rij[2]*rik[1]);
crosskij[1] = (rij[2]*rik[0]-rij[0]*rik[2]);