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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@817 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-08-22 13:47:35 +00:00
parent 8d044dd3ee
commit 407209dcf3
1 changed files with 61 additions and 102 deletions
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163
src/MANYBODY/pair_airebo.cpp
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@ -86,8 +86,6 @@ PairAIREBO::~PairAIREBO()
void PairAIREBO::compute(int eflag, int vflag)
{
int i;
eng_vdwl = 0.0;
if (vflag) for (int i = 0; i < 6; i++) virial[i] = 0.0;
@ -437,8 +435,8 @@ void PairAIREBO::REBO_neigh()
void PairAIREBO::FREBO(int eflag, double **f)
{
int i,j,k,m,itype,jtype;
double delx,dely,delz,rsq,rij,wij,fx,fy,fz;
double Qij,Aij,alphaij,VR,pre,dVRdi,VA,dV,term,bij,dVAdi,dVA;
double delx,dely,delz,rsq,rij,wij;
double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
double dwij,fforce,del[3];
int *REBO_neighs;
@ -505,15 +503,15 @@ void PairAIREBO::FREBO(int eflag, double **f)
void PairAIREBO::FLJ(int eflag, double **f)
{
int i,j,k,m,jj,kk,mm,itype,jtype,ktype,ltype,mtype;
int i,j,k,m,jj,kk,mm,itype,jtype,ktype,mtype;
int numneigh,atomi,atomj,atomk,atomm;
int testpath,npath,done;
double delx,dely,delz,rsq,best,wik,wkm,cij,rij,dwij,dwik,dwkj,dwkm,dwmj;
double rsq,best,wik,wkm,cij,rij,dwij,dwik,dwkj,dwkm,dwmj;
double delij[3],rijsq,delik[3],rik,delkj[3];
double rkj,wkj,wij,dC,VLJ,dVLJ,fforce,VA,Str,dStr,Stb,dStb;
double rkj,wkj,dC,VLJ,dVLJ,fforce,VA,Str,dStr,Stb;
double delkm[3],rkm,delmj[3],rmj,wmj,r2inv,r6inv,scale,delscale[3];
int *neighs,*REBO_neighs_i,*REBO_neighs_k;
double delijS[3],delikS[3],delkjS[3],delkmS[3],delmjS[3];
double delikS[3],delkjS[3],delkmS[3],delmjS[3];
double rikS,rkjS,rkmS,rmjS,wikS,dwikS;
double wkjS,dwkjS,wkmS,dwkmS,wmjS,dwmjS;
@ -556,7 +554,7 @@ void PairAIREBO::FLJ(int eflag, double **f)
best = 0.0;
testpath = 1;
} else {
best = wij = Sp(rij,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
best = Sp(rij,rcmin[itype][jtype],rcmax[itype][jtype],dwij);
npath = 2;
if (best < 1.0) testpath = 1;
else testpath = 0;
@ -769,21 +767,17 @@ void PairAIREBO::FLJ(int eflag, double **f)
void PairAIREBO::TORSION(int eflag, double **f)
{
int i,j,k,l,atomi,atomj,atomk,atoml,atomp,atomq,OK,dummy;
int atom1,atom2,atom3,atom4;
double r12mag,r32mag,cos321,d1x,d1y,d1z,d2x,d2y,d2z,w32,dw32,dNlj;
double om1234,domdr1[3],domdr2[3],domdr3[3],domdr4[3],rln[3],rlnmag;
double wln,dwln,r23mag,r21mag;
double w21,dw21,r34mag,cos234,w34,dw34;
double cross321[3],cross321mag,cross234[3],cross234mag,prefactor;
double w23,dw23,Etmp,cw2,ekijl,Ec,tmp,tmp2;
double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc,dt2dik[3],dt2djl[3],dt2dij[3];
double aa,aaa1,aaa2,at2,cw,cwnum,cwnom;
int i,j,k,l;
double cos321;
double w21,dw21,cos234,w34,dw34;
double cross321[3],cross321mag,cross234[3],cross234mag;
double w23,dw23,cw2,ekijl,Ec;
double cw,cwnum,cwnom;
double rij,rij2,rik,rjl,tspjik,dtsjik,tspijl,dtsijl,costmp,fcpc;
double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;
double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;
double rjk,ril,dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
double F23[3],F12[3],F34[3],F31[3],F24[3],Vtors;
double sin321,sin234,rjk2,rik2,ril2,rjl2;
double rjk,ril;
double Vtors;
double dndij[3],tmpvec[3],dndik[3],dndjl[3];
double dcidij,dcidik,dcidjk,dcjdji,dcjdjl,dcjdil;
double dsidij,dsidik,dsidjk,dsjdji,dsjdjl,dsjdil;
@ -792,8 +786,7 @@ void PairAIREBO::TORSION(int eflag, double **f)
double del32[3],rsq,r32,del23[3],del21[3],r21;
double deljk[3],del34[3],delil[3],fforce,r23,r34;
int itype,jtype,ktype,ltype,kk,ll,jj;
int *REBO_neighs,*REBO_neighs_i,*REBO_neighs_j;
int *REBO_neighs_k,*REBO_neighs_l;
int *REBO_neighs_i,*REBO_neighs_j;
double **x = atom->x;
int *type = atom->type;
@ -837,20 +830,12 @@ void PairAIREBO::TORSION(int eflag, double **f)
sin321 = sqrt(1.0 - cos321*cos321);
if (sin321 < TOL) continue;
sink2i = 1.0 / (sin321*sin321);
rik2i = 1.0 / (r21*r21);
rr = r23*r23 - r21*r21;
deljk[0] = del21[0]-del23[0];
deljk[1] = del21[1]-del23[1];
deljk[2] = del21[2]-del23[2];
rjk2 = deljk[0]*deljk[0] + deljk[1]*deljk[1] + deljk[2]*deljk[2];
rjk=sqrt(rjk2);
rijrik = 2.0*r23*r21;
rik2 = r21*r21;
dctik = (-rr+rjk2) / (rijrik*rik2);
dctij = (rr+rjk2) / (rijrik*r23*r23);
dctjk = -2.0 / rijrik;
w21 = Sp(r21,rcmin[itype][ktype],rcmax[itype][ktype],dw21);
rij = r32;
@ -877,20 +862,13 @@ void PairAIREBO::TORSION(int eflag, double **f)
cos234 = MAX(cos234,-1.0);
sin234 = sqrt(1.0 - cos234*cos234);
if (sin234 < TOL) continue;
sinl2i = 1.0 / (sin234*sin234);
rjl2i = 1.0 / (r34*r34);
w34 = Sp(r34,rcmin[jtype][ltype],rcmax[jtype][ltype],dw34);
rr = r23*r23 - r34*r34;
delil[0] = del23[0] + del34[0];
delil[1] = del23[1] + del34[1];
delil[2] = del23[2] + del34[2];
ril2 = delil[0]*delil[0] + delil[1]*delil[1] + delil[2]*delil[2];
ril=sqrt(ril2);
rijrjl = 2.0*r23*r34;
rjl2 = r34*r34;
dctjl = (-rr+ril2) / (rijrjl*rjl2);
dctji = (rr+ril2) / (rijrjl*r23*r23);
dctil = -2.0 / rijrjl;
rjl = r34;
rjl2 = r34*r34;
@ -1170,27 +1148,27 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
int atomi,atomj,k,n,l,atomk,atoml,atomn,atom1,atom2,atom3,atom4;
int itype,jtype,ktype,ltype,ntype;
double rik[3], rjl[3], rkn[3],rknmag,dNki,dwjl,bij;
double NijC,NijH,NjiC,NjiH,wik,dwik,wkn,dwkn,wjl;
double rikmag,rjlmag,cosjik,cosijl,g1,dg1,g2,dg2,wNij,wNji,g,tmp2,tmp3;
double NijC,NijH,NjiC,NjiH,wik,dwik,dwkn,wjl;
double rikmag,rjlmag,cosjik,cosijl,g,tmp2,tmp3;
double Etmp,pij,tmp,wij,dwij,NconjtmpI,NconjtmpJ,Nki,Nlj,dS;
double lamdajik,lamdaijl,dgdc,dgdN,pji,Nijconj,piRC;
double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3],domkijldrk[3];
double Ftmp[3],Ftmp2[3],dpijdri[3],dN2[2],dN3[3];
double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3];
double dN2[2],dN3[3];
double dcosjikdrj[3],dcosijldrj[3],dcosijldrl[3];
double Tij;
double r12[3],r32[3],r12mag,r32mag,cos321;
double d1x,d1y,d1z,d2x,d2y,d2z,w32,dw32,dNlj;
double om1234,domdr1[3],domdr2[3],domdr3[3],domdr4[3],rln[3];
double rlnmag,wln,dwln,r23[3],r23mag,r21[3],r21mag;
double r32[3],r32mag,cos321;
double dNlj;
double om1234,rln[3];
double rlnmag,dwln,r23[3],r23mag,r21[3],r21mag;
double w21,dw21,r34[3],r34mag,cos234,w34,dw34;
double cross321[3],cross321mag,cross234[3],cross234mag,prefactor,SpN;
double cross321[3],cross234[3],prefactor,SpN;
double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc;
double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;
double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;
double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;
double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
double F23[3],F12[3],F34[3],F31[3],F24[3];
double cut321,dcut321,cut234,dcut234,PijS,PjiS;
double dcut321,PijS,PjiS;
double rij2,tspjik,dtsjik,tspijl,dtsijl,costmp;
int *REBO_neighs,*REBO_neighs_i,*REBO_neighs_j,*REBO_neighs_k,*REBO_neighs_l;
@ -1215,9 +1193,6 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
NconjtmpI = 0.0;
NconjtmpJ = 0.0;
Etmp = 0.0;
Ftmp[0] = 0.0;
Ftmp[1] = 0.0;
Ftmp[2] = 0.0;
REBO_neighs = REBO_firstneigh[i];
for (k = 0; k < REBO_numneigh[i]; k++) {
@ -1353,9 +1328,6 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
tmp2 = 0.0;
tmp3 = 0.0;
Etmp = 0.0;
Ftmp[0] = 0.0;
Ftmp[1] = 0.0;
Ftmp[2] = 0.0;
REBO_neighs = REBO_firstneigh[j];
for (l = 0; l < REBO_numneigh[j]; l++) {
@ -1531,7 +1503,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
rkn[1] = x[atomk][1]-x[atomn][1];
rkn[2] = x[atomk][2]-x[atomn][2];
rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
wkn = Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)/rknmag;
f[atomk][0] -= tmp2*rkn[0];
@ -1588,7 +1560,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
rln[1] = x[atoml][1]-x[atomn][1];
rln[2] = x[atoml][2]-x[atomn][2];
rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
wln = Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)/rlnmag;
f[atoml][0] -= tmp2*rln[0];
@ -1636,7 +1608,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
(r21mag*r32mag);
cos321 = MIN(cos321,1.0);
cos321 = MAX(cos321,-1.0);
cut321 = Sp2(cos321,thmin,thmax,dcut321);
Sp2(cos321,thmin,thmax,dcut321);
sin321 = sqrt(1.0 - cos321*cos321);
sink2i = 1.0/(sin321*sin321);
rik2i = 1.0/(r21mag*r21mag);
@ -1700,15 +1672,10 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
cross321[0] = (r32[1]*r21[2])-(r32[2]*r21[1]);
cross321[1] = (r32[2]*r21[0])-(r32[0]*r21[2]);
cross321[2] = (r32[0]*r21[1])-(r32[1]*r21[0]);
cross321mag = sqrt(cross321[0]*cross321[0] +
cross321[1]*cross321[1] +
cross321[2]*cross321[2]);
cross234[0] = (r23[1]*r34[2])-(r23[2]*r34[1]);
cross234[1] = (r23[2]*r34[0])-(r23[0]*r34[2]);
cross234[2] = (r23[0]*r34[1])-(r23[1]*r34[0]);
cross234mag = sqrt(cross234[0]*cross234[0] +
cross234[1]*cross234[1] +
cross234[2]*cross234[2]);
cwnum = (cross321[0]*cross234[0]) +
(cross321[1]*cross234[1]) + (cross321[2]*cross234[2]);
cwnom = r21mag*r34mag*r23mag*r23mag*sin321*sin234;
@ -1854,7 +1821,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
rkn[1] = x[atomk][1]-x[atomn][1];
rkn[2] = x[atomk][2]-x[atomn][2];
rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
wkn = Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)*Etmp/rknmag;
f[atomk][0] -= tmp2*rkn[0];
@ -1911,7 +1878,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
rln[1] = x[atoml][1]-x[atomn][1];
rln[2] = x[atoml][2]-x[atomn][2];
rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
wln = Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)*Etmp/rlnmag;
f[atoml][0] -= tmp2*rln[0];
@ -1940,33 +1907,33 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
double **f)
{
int k,n,l,atomk,atoml,atomn,atom1,atom2,atom3,atom4;
int wwi,wwj,atomi,atomj,itype,jtype,ktype,ltype,ntype;
int atomi,atomj,itype,jtype,ktype,ltype,ntype;
double rik[3], rjl[3], rkn[3],rknmag,dNki;
double NijC,NijH,NjiC,NjiH,wik,dwik,wkn,dwkn,wjl;
double rikmag,rjlmag,cosjik,cosijl,g1,dg1,g2,dg2,wNij,wNji,g,tmp2,tmp3;
double NijC,NijH,NjiC,NjiH,wik,dwik,dwkn,wjl;
double rikmag,rjlmag,cosjik,cosijl,g,tmp2,tmp3;
double Etmp,pij,tmp,wij,dwij,NconjtmpI,NconjtmpJ;
double Nki,Nlj,dS,lamdajik,lamdaijl,dgdc,dgdN,pji,Nijconj,piRC;
double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3],domkijldrk[3];
double Ftmp[3],Ftmp2[3],dpijdri[3],dpjidri[3],dN2[2],dN3[3];
double dcosjikdri[3],dcosijldri[3],dcosjikdrk[3];
double dN2[2],dN3[3];
double dcosijldrj[3],dcosijldrl[3],dcosjikdrj[3],dwjl;
double Tij,domkijldri[3],crosskij[3],crosskijmag;
double crossijl[3],crossijlmag,omkijl,dbdomdri[3];
int dummy;
double Tij,crosskij[3],crosskijmag;
double crossijl[3],crossijlmag,omkijl;
double tmppij,tmppji,dN2PIJ[2],dN2PJI[2],dN3piRC[3],dN3Tij[3];
double bij,tmp3pij,tmp3pji,Stb,dStb,dummy2,dummy3,dummy4,dummy5;
double r12[3],r32[3],r12mag,r32mag,cos321;
double d1x,d1y,d1z,d2x,d2y,d2z,w32,dw32,dNlj,rijsave[3],rijsavemag;
double om1234,domdr1[3],domdr2[3],domdr3[3],domdr4[3],rln[3];
double rlnmag,wln,dwln,r23[3],r23mag,r21[3],r21mag;
double bij,tmp3pij,tmp3pji,Stb,dStb;
double r32[3],r32mag,cos321;
double om1234,rln[3];
double rlnmag,dwln,r23[3],r23mag,r21[3],r21mag;
double w21,dw21,r34[3],r34mag,cos234,w34,dw34;
double cross321[3],cross321mag,cross234[3],cross234mag,prefactor,SpN;
double cross321[3],cross234[3],prefactor,SpN;
double fcijpc,fcikpc,fcjlpc,fcjkpc,fcilpc;
double dt2dik[3],dt2djl[3],dt2dij[3],aa,aaa1,aaa2,at2,cw,cwnum,cwnom;
double sin321,sin234,rr,rijrik,rijrjl,rjk2,rik2,ril2,rjl2;
double dctik,dctjk,dctjl,dctij,dctji,dctil,rik2i,rjl2i,sink2i,sinl2i;
double rjk[3],ril[3],dt1dik,dt1djk,dt1djl,dt1dil,dt1dij;
double F1[3],F2[3],F3[3],F4[3],F5[3],F6[3],F7[3],F8[3],dijmin,rijmbr;
double cut321,dcut321,cut234,dcut234,PijS,PjiS;
double dNlj;
double PijS,PjiS;
double rij2,tspjik,dtsjik,tspijl,dtsijl,costmp;
int *REBO_neighs,*REBO_neighs_i,*REBO_neighs_j,*REBO_neighs_k,*REBO_neighs_l;
double F12[3],F23[3],F34[3],F31[3],F24[3];
@ -1998,9 +1965,6 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
NconjtmpI = 0.0;
NconjtmpJ = 0.0;
Etmp = 0.0;
Ftmp[0] = 0.0;
Ftmp[1] = 0.0;
Ftmp[2] = 0.0;
REBO_neighs = REBO_firstneigh[i];
for (k = 0; k < REBO_numneigh[i]; k++) {
@ -2417,7 +2381,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
rkn[1] = x[atomk][1]-x[atomn][1];
rkn[2] = x[atomk][2]-x[atomn][2];
rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
wkn = Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)/rknmag;
f[atomk][0] -= tmp2*rkn[0];
@ -2474,7 +2438,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
rln[1] = x[atoml][1]-x[atomn][1];
rln[2] = x[atoml][2]-x[atomn][2];
rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
wln = Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)/rlnmag;
f[atoml][0] -= tmp2*rln[0];
@ -2499,8 +2463,6 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
r32[1] = x[atom3][1]-x[atom2][1];
r32[2] = x[atom3][2]-x[atom2][2];
r32mag = sqrt((r32[0]*r32[0])+(r32[1]*r32[1])+(r32[2]*r32[2]));
dijmin = (rcmin[itype][jtype]);
rijmbr = dijmin/r32mag;
r23[0] = -r32[0];
r23[1] = -r32[1];
r23[2] = -r32[2];
@ -2580,18 +2542,14 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
tspijl = Sp2(costmp,thmin,thmax,dtsijl);
dtsijl = -dtsijl; //need minus sign
prefactor = VA*Tij;
cross321[0] = (r32[1]*r21[2])-(r32[2]*r21[1]);
cross321[1] = (r32[2]*r21[0])-(r32[0]*r21[2]);
cross321[2] = (r32[0]*r21[1])-(r32[1]*r21[0]);
cross321mag = sqrt(cross321[0]*cross321[0] +
cross321[1]*cross321[1] +
cross321[2]*cross321[2]);
cross234[0] = (r23[1]*r34[2])-(r23[2]*r34[1]);
cross234[1] = (r23[2]*r34[0])-(r23[0]*r34[2]);
cross234[2] = (r23[0]*r34[1])-(r23[1]*r34[0]);
cross234mag = sqrt(cross234[0]*cross234[0] +
cross234[1]*cross234[1] +
cross234[2]*cross234[2]);
cwnum = (cross321[0]*cross234[0]) +
(cross321[1]*cross234[1])+(cross321[2]*cross234[2]);
cwnom = r21mag*r34mag*r23mag*r23mag*sin321*sin234;
@ -2738,7 +2696,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
rkn[1] = x[atomk][1]-x[atomn][1];
rkn[2] = x[atomk][2]-x[atomn][2];
rknmag = sqrt((rkn[0]*rkn[0])+(rkn[1]*rkn[1])+(rkn[2]*rkn[2]));
wkn = Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
Sp(rknmag,rcmin[ktype][ntype],rcmax[ktype][ntype],dwkn);
tmp2 = VA*dN3[2]*(2.0*NconjtmpI*wik*dNki*dwkn)*Etmp/rknmag;
f[atomk][0] -= tmp2*rkn[0];
@ -2795,7 +2753,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
rln[1] = x[atoml][1]-x[atomn][1];
rln[2] = x[atoml][2]-x[atomn][2];
rlnmag = sqrt((rln[0]*rln[0])+(rln[1]*rln[1])+(rln[2]*rln[2]));
wln = Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
Sp(rlnmag,rcmin[ltype][ntype],rcmax[ltype][ntype],dwln);
tmp2 = VA*dN3[2]*(2.0*NconjtmpJ*wjl*dNlj*dwln)*Etmp/rlnmag;
f[atoml][0] -= tmp2*rln[0];
@ -2823,7 +2781,7 @@ double PairAIREBO::gSpline(double costh, double Nij, int typei,
double *dgdc, double *dgdN)
{
double coeffs[6],dS,g1,g2,dg1,dg2,cut,g;
int interval,i,j;
int i,j;
i = 0;
j = 0;
@ -2907,7 +2865,7 @@ double PairAIREBO::gSpline(double costh, double Nij, int typei,
double PairAIREBO::PijSpline(double NijC, double NijH, int typei, int typej,
double dN2[2])
{
int x,y,i,j,done;
int x,y,i,done;
double Pij,coeffs[16];
for (i = 0; i < 16; i++) coeffs[i]=0.0;
@ -2977,13 +2935,13 @@ double PairAIREBO::PijSpline(double NijC, double NijH, int typei, int typej,
double PairAIREBO::piRCSpline(double Nij, double Nji, double Nijconj,
int typei, int typej, double dN3[3])
{
int x,y,z,i,j,k,l,done;
int x,y,z,i,done;
double piRC,coeffs[64];
x=0;
y=0;
z=0;
i=0;
j=0;
done=0;
for (i=0; i<64; i++) coeffs[i]=0.0;
@ -3994,3 +3952,4 @@ void PairAIREBO::spline_init()
Tf[2][2][1] = -0.035140;
for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
}