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Merge pull request #513 from v0i0/bugfix-airebo-nconj-kronecker 

Bugfix in AIREBO as reported in #59 by @KammIma
This commit is contained in:
sjplimp 2017-06-15 11:12:29 -06:00 committed by GitHub
parent d3c90f3c14 937cf0b996
commit 0588c382f0
2 changed files with 64 additions and 0 deletions
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32
src/MANYBODY/pair_airebo.cpp
View File

@ -1615,6 +1615,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -1678,6 +1682,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -1960,6 +1968,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -2023,6 +2035,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -2560,6 +2576,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -2623,6 +2643,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -2895,6 +2919,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomi,atomk,-tmp2,rik);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -2958,6 +2986,10 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2(atomj,atoml,-tmp2,rjl);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];

32
src/USER-OMP/pair_airebo_omp.cpp
View File

@ -1387,6 +1387,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -1450,6 +1454,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -1732,6 +1740,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -1795,6 +1807,10 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag,
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -2332,6 +2348,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -2395,6 +2415,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];
@ -2667,6 +2691,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomi,atomk,-tmp2,rik,thr);
// due to kronecker(ktype, 0) term in contribution
// to NconjtmpI and later Nijconj
if (ktype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*dwik*SpN)*Etmp/rikmag;
f[atomi][0] -= tmp2*rik[0];
f[atomi][1] -= tmp2*rik[1];
@ -2730,6 +2758,10 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
if (vflag_atom) v_tally2_thr(atomj,atoml,-tmp2,rjl,thr);
// due to kronecker(ltype, 0) term in contribution
// to NconjtmpJ and later Nijconj
if (ltype != 0) continue;
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*dwjl*SpN)*Etmp/rjlmag;
f[atomj][0] -= tmp2*rjl[0];
f[atomj][1] -= tmp2*rjl[1];