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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8412 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-27 17:56:15 +00:00
parent 3d3dd0d50b
commit 7a77a0a69b
2 changed files with 41 additions and 382 deletions
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402
src/MANYBODY/pair_bop.cpp
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@ -338,19 +338,11 @@ void PairBOP::compute(int eflag, int vflag)
iilist=firstneigh[i]; iilist=firstneigh[i];
for(jj=0;jj<numneigh[i];jj++) { for(jj=0;jj<numneigh[i];jj++) {
temp_ij=BOP_index[i]+jj; temp_ij=BOP_index[i]+jj;
if(temp_ij>=neigh_total) {
printf("BOP: temp_ij is too big %7d",temp_ij);
exit(1);
}
j=iilist[jj]; j=iilist[jj];
j_tag=tag[j]; j_tag=tag[j];
jtype=map[type[j]]+1; jtype=map[type[j]]+1;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(otfly==0) { if(otfly==0) {
if(n>=neigh_total) {
printf("BOP: n is too big %7d",n);
exit(1);
}
if(neigh_flag[temp_ij]) { if(neigh_flag[temp_ij]) {
dpr1=(dRepul[temp_ij]-2.0*dBetaS[temp_ij]*sigB[n] dpr1=(dRepul[temp_ij]-2.0*dBetaS[temp_ij]*sigB[n]
-2.0*dBetaP[temp_ij]*piB[n])/rij[temp_ij]; -2.0*dBetaP[temp_ij]*piB[n])/rij[temp_ij];
@ -691,10 +683,6 @@ void PairBOP::gneigh()
i=ii; i=ii;
if(numneigh[i]>maxneigh) maxneigh=numneigh[i]; if(numneigh[i]>maxneigh) maxneigh=numneigh[i];
} }
if(i>=nall) {
printf("BOP: major error in atom numbers");
exit(1);
}
BOP_index[i]=neigh_total; BOP_index[i]=neigh_total;
neigh_total+=numneigh[i]; neigh_total+=numneigh[i];
if(otfly==0) { if(otfly==0) {
@ -741,10 +729,6 @@ void PairBOP::theta()
for(jj=0;jj<numneigh[i];jj++) { for(jj=0;jj<numneigh[i];jj++) {
j=iilist[jj]; j=iilist[jj];
temp_ij=BOP_index[i]+jj; temp_ij=BOP_index[i]+jj;
if(temp_ij>=neigh_total) {
printf("BOP: ij neighbor error");
exit(1);
}
jtype = map[type[j]]+1; jtype = map[type[j]]+1;
if(itype==jtype) if(itype==jtype)
@ -754,8 +738,7 @@ void PairBOP::theta()
else else
i12=jtype*bop_types-jtype*(jtype+1)/2+itype-1; i12=jtype*bop_types-jtype*(jtype+1)/2+itype-1;
if(i12>=npairs) { if(i12>=npairs) {
printf("BOP: incorrect npairs allocated %7d",i12); error->one(FLERR,"Too many atom pairs for pair bop");
exit(1);
} }
disij[0][temp_ij]=x[j][0]-x[i][0]; disij[0][temp_ij]=x[j][0]-x[i][0];
disij[1][temp_ij]=x[j][1]-x[i][1]; disij[1][temp_ij]=x[j][1]-x[i][1];
@ -800,25 +783,15 @@ void PairBOP::theta()
for(jj=0;jj<numneigh[i];jj++) { for(jj=0;jj<numneigh[i];jj++) {
j=iilist[jj]; j=iilist[jj];
temp_ij=BOP_index[i]+jj; temp_ij=BOP_index[i]+jj;
if(temp_ij>=neigh_total) {
printf("BOP: ij neighbor error");
exit(1);
}
rj2=rij[temp_ij]*rij[temp_ij]; rj2=rij[temp_ij]*rij[temp_ij];
for(kk=jj+1;kk<numneigh[i];kk++) { for(kk=jj+1;kk<numneigh[i];kk++) {
if(cos_index[i]+n>=cos_total) { if(cos_index[i]+n>=cos_total) {
printf("BOP: too large"); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
temp_ik=BOP_index[i]+kk; temp_ik=BOP_index[i]+kk;
if(temp_ik>=neigh_total) {
printf("BOP: i k neighbor error");
exit(1);
}
temp_ijk=cos_index[i]+n; temp_ijk=cos_index[i]+n;
if(temp_ijk>=cos_total) { if(temp_ijk>=cos_total) {
printf("BOP: ijk neighbor error"); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
rk2=rij[temp_ik]*rij[temp_ik]; rk2=rij[temp_ik]*rij[temp_ik];
rj1k1=rij[temp_ij]*rij[temp_ik]; rj1k1=rij[temp_ij]*rij[temp_ik];
@ -827,8 +800,7 @@ void PairBOP::theta()
rj1k2=rj1k1*rij[temp_ik]; rj1k2=rj1k1*rij[temp_ik];
k=iilist[kk]; k=iilist[kk];
if(temp_ijk>=cos_total) { if(temp_ijk>=cos_total) {
printf("BOP: 11 error in cos %7d",temp_ijk); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij] cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij]
*disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1; *disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1;
@ -982,11 +954,6 @@ void PairBOP::sigmaBo()
if(x[jlist[ki]][0]==x[i][0]) { if(x[jlist[ki]][0]==x[i][0]) {
if(x[jlist[ki]][1]==x[i][1]) { if(x[jlist[ki]][1]==x[i][1]) {
if(x[jlist[ki]][2]==x[i][2]) { if(x[jlist[ki]][2]==x[i][2]) {
if(!neigh_flag[temp_ki]) {
printf("BOP: error 1 flag %7d temp %7d %7d",
neigh_flag[temp_ki],temp_ki,temp_ij);
exit(1);
}
break; break;
} }
} }
@ -1005,10 +972,6 @@ void PairBOP::sigmaBo()
bt_sg[nb_ij].i=i; bt_sg[nb_ij].i=i;
bt_sg[nb_ij].j=j; bt_sg[nb_ij].j=j;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(n>=neigh_total) {
printf("BOP: n is too large");
exit(1);
}
if(itype==jtype) if(itype==jtype)
iij=itype-1; iij=itype-1;
else if(itype<jtype) else if(itype<jtype)
@ -1078,11 +1041,6 @@ void PairBOP::sigmaBo()
if(x[klist[kNeii]][0]==x[i][0]) { if(x[klist[kNeii]][0]==x[i][0]) {
if(x[klist[kNeii]][1]==x[i][1]) { if(x[klist[kNeii]][1]==x[i][1]) {
if(x[klist[kNeii]][2]==x[i][2]) { if(x[klist[kNeii]][2]==x[i][2]) {
if(!neigh_flag[temp_ki]) {
printf("BOP: error 2 flag %7d temp %7d %7d",
neigh_flag[temp_ki],temp_ki,temp_ij);
exit(1);
}
break; break;
} }
} }
@ -1114,10 +1072,6 @@ void PairBOP::sigmaBo()
} }
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 1 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -1133,10 +1087,6 @@ void PairBOP::sigmaBo()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nk0=nSigBk[n]-1; nk0=nSigBk[n]-1;
if(nk0>=neigh_ct) {
printf("BOP: 2 too big nSigBk");
exit(1);
}
itypeSigBk[n][nk0]=k; itypeSigBk[n][nk0]=k;
} }
nb_ik=nb_t; nb_ik=nb_t;
@ -1342,10 +1292,6 @@ void PairBOP::sigmaBo()
if(neigh_flag[temp_ikp]) { if(neigh_flag[temp_ikp]) {
kp=iilist[ltmp]; kp=iilist[ltmp];
kptype = map[type[kp]]+1; kptype = map[type[kp]]+1;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 3 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -1495,10 +1441,6 @@ void PairBOP::sigmaBo()
ngli=1; ngli=1;
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 4 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -1514,10 +1456,6 @@ void PairBOP::sigmaBo()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if(nkp>=neigh_ct) {
printf("BOP: 5 too big nSigBk");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
ang_ikkp=cos_index[k]+nikkp; ang_ikkp=cos_index[k]+nikkp;
@ -1680,10 +1618,6 @@ void PairBOP::sigmaBo()
ngkpk=0; ngkpk=0;
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 6 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -1699,10 +1633,6 @@ void PairBOP::sigmaBo()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if(nkp>=neigh_ct) {
printf("BOP: 7 too big nSigBk");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
ang_ijkp=cos_index[j]+nijkp; ang_ijkp=cos_index[j]+nijkp;
@ -1860,10 +1790,6 @@ void PairBOP::sigmaBo()
} }
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 8 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -1879,10 +1805,6 @@ void PairBOP::sigmaBo()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new1=nSigBk[n]-1; new1=nSigBk[n]-1;
if(new1>=neigh_ct) {
printf("BOP: 9 too big nSigBk");
exit(1);
}
itypeSigBk[n][new1]=k; itypeSigBk[n][new1]=k;
} }
ang_ijk=cos_index[j]+njik; ang_ijk=cos_index[j]+njik;
@ -1958,10 +1880,6 @@ void PairBOP::sigmaBo()
if(neigh_flag[temp_jkp]) { if(neigh_flag[temp_jkp]) {
kp=jlist[ltmp]; kp=jlist[ltmp];
kptype=map[type[kp]]+1; kptype=map[type[kp]]+1;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 10 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -2112,10 +2030,6 @@ void PairBOP::sigmaBo()
nglj=1; nglj=1;
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 11 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -2131,10 +2045,6 @@ void PairBOP::sigmaBo()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new2=nSigBk[n]-1; new2=nSigBk[n]-1;
if(new2>=neigh_ct) {
printf("BOP: 12 too big nSigBk");
exit(1);
}
itypeSigBk[n][new2]=kp; itypeSigBk[n][new2]=kp;
} }
ang_jkkp=cos_index[k]+njkkp; ang_jkkp=cos_index[k]+njkkp;
@ -2581,11 +2491,6 @@ void PairBOP::sigmaBo_noa()
if(x[jlist[ki]][0]==x[i][0]) { if(x[jlist[ki]][0]==x[i][0]) {
if(x[jlist[ki]][1]==x[i][1]) { if(x[jlist[ki]][1]==x[i][1]) {
if(x[jlist[ki]][2]==x[i][2]) { if(x[jlist[ki]][2]==x[i][2]) {
if(!neigh_flag[temp_ki]) {
printf("BOP: error 1 flag %7d temp %7d %7d",
neigh_flag[temp_ki],temp_ki,temp_ij);
exit(1);
}
break; break;
} }
} }
@ -2604,10 +2509,6 @@ void PairBOP::sigmaBo_noa()
bt_sg[nb_ij].i=i; bt_sg[nb_ij].i=i;
bt_sg[nb_ij].j=j; bt_sg[nb_ij].j=j;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(n>=neigh_total) {
printf("BOP: n is too large");
exit(1);
}
if(itype==jtype) if(itype==jtype)
iij=itype-1; iij=itype-1;
else if(itype<jtype) else if(itype<jtype)
@ -2675,11 +2576,6 @@ void PairBOP::sigmaBo_noa()
if(x[klist[kNeii]][0]==x[i][0]) { if(x[klist[kNeii]][0]==x[i][0]) {
if(x[klist[kNeii]][1]==x[i][1]) { if(x[klist[kNeii]][1]==x[i][1]) {
if(x[klist[kNeii]][2]==x[i][2]) { if(x[klist[kNeii]][2]==x[i][2]) {
if(!neigh_flag[temp_ki]) {
printf("BOP: error 2 flag %7d temp %7d %7d",
neigh_flag[temp_ki],temp_ki,temp_ij);
exit(1);
}
break; break;
} }
} }
@ -2711,10 +2607,6 @@ void PairBOP::sigmaBo_noa()
} }
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: 13 too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -2730,10 +2622,6 @@ void PairBOP::sigmaBo_noa()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nk0=nSigBk[n]-1; nk0=nSigBk[n]-1;
if(nk0>=neigh_ct) {
printf("BOP: 14 too big nSigBk");
exit(1);
}
itypeSigBk[n][nk0]=k; itypeSigBk[n][nk0]=k;
} }
nb_ik=nb_t; nb_ik=nb_t;
@ -2758,8 +2646,7 @@ void PairBOP::sigmaBo_noa()
bt_sg[nb_jk].j=k; bt_sg[nb_jk].j=k;
ang_jik=cos_index[i]+njik; ang_jik=cos_index[i]+njik;
if(ang_jik>=cos_total) { if(ang_jik>=cos_total) {
printf("BOP: error in cos %7d",ang_jik); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[jtype-1][itype-1][ktype-1]; gmean0=sigma_g0[jtype-1][itype-1][ktype-1];
gmean1=sigma_g1[jtype-1][itype-1][ktype-1]; gmean1=sigma_g1[jtype-1][itype-1][ktype-1];
@ -2851,8 +2738,7 @@ void PairBOP::sigmaBo_noa()
} }
ang_ijk=cos_index[j]+nijk; ang_ijk=cos_index[j]+nijk;
if(ang_ijk>=cos_total) { if(ang_ijk>=cos_total) {
printf("BOP: error in cos %7d",ang_ijk); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[itype-1][jtype-1][ktype-1]; gmean0=sigma_g0[itype-1][jtype-1][ktype-1];
gmean1=sigma_g1[itype-1][jtype-1][ktype-1]; gmean1=sigma_g1[itype-1][jtype-1][ktype-1];
@ -2866,8 +2752,7 @@ void PairBOP::sigmaBo_noa()
gmean2=sigma_g2[itype-1][ktype-1][jtype-1]; gmean2=sigma_g2[itype-1][ktype-1][jtype-1];
ang_ikj=cos_index[k]+nikj; ang_ikj=cos_index[k]+nikj;
if(ang_ikj>=cos_total) { if(ang_ikj>=cos_total) {
printf("BOP: error in cos %7d",ang_ikj); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
amean=cosAng[ang_ikj]; amean=cosAng[ang_ikj];
gfactor3=gmean0+gmean1*amean gfactor3=gmean0+gmean1*amean
@ -2933,10 +2818,6 @@ void PairBOP::sigmaBo_noa()
if(neigh_flag[temp_ikp]) { if(neigh_flag[temp_ikp]) {
kp=iilist[ltmp]; kp=iilist[ltmp];
kptype = map[type[kp]]+1; kptype = map[type[kp]]+1;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -2965,8 +2846,7 @@ void PairBOP::sigmaBo_noa()
} }
ang_jikp=cos_index[i]+njikp; ang_jikp=cos_index[i]+njikp;
if(ang_jikp>=cos_total) { if(ang_jikp>=cos_total) {
printf("BOP: error in cos %7d",ang_jikp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[jtype-1][itype-1][kptype-1]; gmean0=sigma_g0[jtype-1][itype-1][kptype-1];
gmean1=sigma_g1[jtype-1][itype-1][kptype-1]; gmean1=sigma_g1[jtype-1][itype-1][kptype-1];
@ -2980,8 +2860,7 @@ void PairBOP::sigmaBo_noa()
gmean2=sigma_g2[ktype-1][itype-1][kptype-1]; gmean2=sigma_g2[ktype-1][itype-1][kptype-1];
ang_kikp=cos_index[i]+nkikp; ang_kikp=cos_index[i]+nkikp;
if(ang_kikp>=cos_total) { if(ang_kikp>=cos_total) {
printf("BOP: error in cos %7d",ang_kikp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
amean=cosAng[ang_kikp]; amean=cosAng[ang_kikp];
gfactor3=gmean0+gmean1*amean gfactor3=gmean0+gmean1*amean
@ -3031,10 +2910,6 @@ void PairBOP::sigmaBo_noa()
ngli=1; ngli=1;
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -3050,16 +2925,11 @@ void PairBOP::sigmaBo_noa()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if(nkp>=neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
ang_ikkp=cos_index[k]+nikkp; ang_ikkp=cos_index[k]+nikkp;
if(ang_ikkp>=cos_total) { if(ang_ikkp>=cos_total) {
printf("BOP: error in cos %7d",ang_ikkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[itype-1][ktype-1][kptype-1]; gmean0=sigma_g0[itype-1][ktype-1][kptype-1];
gmean1=sigma_g1[itype-1][ktype-1][kptype-1]; gmean1=sigma_g1[itype-1][ktype-1][kptype-1];
@ -3115,10 +2985,6 @@ void PairBOP::sigmaBo_noa()
} }
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -3134,16 +3000,11 @@ void PairBOP::sigmaBo_noa()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new1=nSigBk[n]-1; new1=nSigBk[n]-1;
if(new1>=neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
itypeSigBk[n][new1]=k; itypeSigBk[n][new1]=k;
} }
ang_ijk=cos_index[j]+njik; ang_ijk=cos_index[j]+njik;
if(ang_ijk>=cos_total) { if(ang_ijk>=cos_total) {
printf("BOP: error in cos %7d",ang_ijk); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_jk=nb_t; nb_jk=nb_t;
nb_t++; nb_t++;
@ -3201,10 +3062,6 @@ void PairBOP::sigmaBo_noa()
if(neigh_flag[temp_jkp]) { if(neigh_flag[temp_jkp]) {
kp=jlist[ltmp]; kp=jlist[ltmp];
kptype=map[type[kp]]+1; kptype=map[type[kp]]+1;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -3236,13 +3093,11 @@ void PairBOP::sigmaBo_noa()
} }
ang_ijkp=cos_index[j]+nijkp; ang_ijkp=cos_index[j]+nijkp;
if(ang_ijkp>=cos_total) { if(ang_ijkp>=cos_total) {
printf("BOP: error in cos %7d",ang_ijkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
ang_kjkp=cos_index[j]+nkjkp; ang_kjkp=cos_index[j]+nkjkp;
if(ang_kjkp>=cos_total) { if(ang_kjkp>=cos_total) {
printf("BOP: error in cos %7d",ang_kjkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[itype-1][jtype-1][kptype-1]; gmean0=sigma_g0[itype-1][jtype-1][kptype-1];
gmean1=sigma_g1[itype-1][jtype-1][kptype-1]; gmean1=sigma_g1[itype-1][jtype-1][kptype-1];
@ -3312,10 +3167,6 @@ void PairBOP::sigmaBo_noa()
nglj=1; nglj=1;
} }
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -3331,16 +3182,11 @@ void PairBOP::sigmaBo_noa()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new2=nSigBk[n]-1; new2=nSigBk[n]-1;
if(new2>=neigh_ct) {
printf("BOP: too big nSigBk %7d %7d",new2,neigh_ct);
exit(1);
}
itypeSigBk[n][new2]=kp; itypeSigBk[n][new2]=kp;
} }
ang_jkkp=cos_index[k]+njkkp; ang_jkkp=cos_index[k]+njkkp;
if(ang_jkkp>=cos_total) { if(ang_jkkp>=cos_total) {
printf("BOP: error in cos %7d",ang_jkkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
gmean0=sigma_g0[jtype-1][ktype-1][kptype-1]; gmean0=sigma_g0[jtype-1][ktype-1][kptype-1];
gmean1=sigma_g1[jtype-1][ktype-1][kptype-1]; gmean1=sigma_g1[jtype-1][ktype-1][kptype-1];
@ -3629,10 +3475,6 @@ void PairBOP::sigmaBo_otf()
//j is loop over all neighbors of i //j is loop over all neighbors of i
if(numneigh[i]>maxneigh) {
printf("BOP: split neighbor error!");
exit(1);
}
for(jtmp=0;jtmp<numneigh[i];jtmp++) { for(jtmp=0;jtmp<numneigh[i];jtmp++) {
for(m=0;m<nb_sg;m++) { for(m=0;m<nb_sg;m++) {
for(pp=0;pp<3;pp++) { for(pp=0;pp<3;pp++) {
@ -3676,10 +3518,6 @@ void PairBOP::sigmaBo_otf()
bt_sg[nb_ij].i=i; bt_sg[nb_ij].i=i;
bt_sg[nb_ij].j=j; bt_sg[nb_ij].j=j;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(n>=neigh_total) {
printf("BOP: n is too large");
exit(1);
}
if(itype==jtype) if(itype==jtype)
iij=itype-1; iij=itype-1;
else if(itype<jtype) else if(itype<jtype)
@ -3829,10 +3667,6 @@ void PairBOP::sigmaBo_otf()
r_jk=sqrt(rsq_jk); r_jk=sqrt(rsq_jk);
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -3848,10 +3682,6 @@ void PairBOP::sigmaBo_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nk0=nSigBk[n]-1; nk0=nSigBk[n]-1;
if(nk0>=neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
itypeSigBk[n][nk0]=k; itypeSigBk[n][nk0]=k;
} }
nb_ik=nb_t; nb_ik=nb_t;
@ -4117,10 +3947,6 @@ void PairBOP::sigmaBo_otf()
iikp=itype*bop_types-itype*(itype+1)/2+kptype-1; iikp=itype*bop_types-itype*(itype+1)/2+kptype-1;
else else
iikp=kptype*bop_types-kptype*(kptype+1)/2+itype-1; iikp=kptype*bop_types-kptype*(kptype+1)/2+itype-1;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -4317,10 +4143,6 @@ void PairBOP::sigmaBo_otf()
dBetaP_kkp=(pBetaP6[ikkp][ks-1]*ps+pBetaP5[ikkp][ks-1])*ps dBetaP_kkp=(pBetaP6[ikkp][ks-1]*ps+pBetaP5[ikkp][ks-1])*ps
+pBetaP4[ikkp][ks-1]; +pBetaP4[ikkp][ks-1];
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -4336,10 +4158,6 @@ void PairBOP::sigmaBo_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if(nkp>=neigh_ct) {
printf("BOP: too big nSigBk");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
cosAng_ikkp=(-dis_ik[0]*dis_kkp[0]-dis_ik[1]*dis_kkp[1] cosAng_ikkp=(-dis_ik[0]*dis_kkp[0]-dis_ik[1]*dis_kkp[1]
@ -4595,10 +4413,6 @@ void PairBOP::sigmaBo_otf()
dcA_jkpk[2][1]=(-dis_jkp[2]*r_jkp*r_kkp-cosAng_jkpk dcA_jkpk[2][1]=(-dis_jkp[2]*r_jkp*r_kkp-cosAng_jkpk
*-dis_kkp[2]*r_jkp*r_jkp)/(r_jkp*r_jkp*r_kkp*r_kkp); *-dis_kkp[2]*r_jkp*r_jkp)/(r_jkp*r_jkp*r_kkp*r_kkp);
sig_flag=0; sig_flag=0;
if(nSigBk[n]>neigh_ct) {
printf("BOP: itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -4614,10 +4428,6 @@ void PairBOP::sigmaBo_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if((nkp>=neigh_ct)) {
printf("BOP: itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
temp_kpk=BOP_index[kp]+kpNeik; temp_kpk=BOP_index[kp]+kpNeik;
@ -4766,10 +4576,6 @@ void PairBOP::sigmaBo_otf()
else else
ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1; ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1;
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -4785,10 +4591,6 @@ void PairBOP::sigmaBo_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new1=nSigBk[n]-1; new1=nSigBk[n]-1;
if((new1>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][new1]=k; itypeSigBk[n][new1]=k;
} }
dis_jk[0]=x[k][0]-x[j][0]; dis_jk[0]=x[k][0]-x[j][0];
@ -4907,10 +4709,6 @@ void PairBOP::sigmaBo_otf()
ijkp=jtype*bop_types-jtype*(jtype+1)/2+kptype-1; ijkp=jtype*bop_types-jtype*(jtype+1)/2+kptype-1;
else else
ijkp=kptype*bop_types-kptype*(kptype+1)/2+jtype-1; ijkp=kptype*bop_types-kptype*(kptype+1)/2+jtype-1;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -5096,10 +4894,6 @@ void PairBOP::sigmaBo_otf()
} }
} }
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -5115,10 +4909,6 @@ void PairBOP::sigmaBo_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new2=nSigBk[n]-1; new2=nSigBk[n]-1;
if((new2>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][new2]=kp; itypeSigBk[n][new2]=kp;
} }
dis_kkp[0]=x[kp][0]-x[k][0]; dis_kkp[0]=x[kp][0]-x[k][0];
@ -5608,10 +5398,6 @@ void PairBOP::sigmaBo_noa_otf()
//j is loop over all neighbors of i //j is loop over all neighbors of i
if(numneigh[i]>maxneigh) {
printf("split neighbor error!");
exit(1);
}
for(jtmp=0;jtmp<numneigh[i];jtmp++) { for(jtmp=0;jtmp<numneigh[i];jtmp++) {
for(m=0;m<nb_sg;m++) { for(m=0;m<nb_sg;m++) {
for(pp=0;pp<3;pp++) { for(pp=0;pp<3;pp++) {
@ -5644,10 +5430,6 @@ void PairBOP::sigmaBo_noa_otf()
bt_sg[nb_ij].i=i; bt_sg[nb_ij].i=i;
bt_sg[nb_ij].j=j; bt_sg[nb_ij].j=j;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(n>=neigh_total) {
printf("BOP 16:n is too large");
exit(1);
}
if(itype==jtype) if(itype==jtype)
iij=itype-1; iij=itype-1;
else if(itype<jtype) else if(itype<jtype)
@ -5798,10 +5580,6 @@ void PairBOP::sigmaBo_noa_otf()
r_jk=sqrt(rsq_jk); r_jk=sqrt(rsq_jk);
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -5817,10 +5595,6 @@ void PairBOP::sigmaBo_noa_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nk0=nSigBk[n]-1; nk0=nSigBk[n]-1;
if((nk0>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][nk0]=k; itypeSigBk[n][nk0]=k;
} }
nb_ik=nb_t; nb_ik=nb_t;
@ -6069,10 +5843,6 @@ void PairBOP::sigmaBo_noa_otf()
iikp=itype*bop_types-itype*(itype+1)/2+kptype-1; iikp=itype*bop_types-itype*(itype+1)/2+kptype-1;
else else
iikp=kptype*bop_types-kptype*(kptype+1)/2+itype-1; iikp=kptype*bop_types-kptype*(kptype+1)/2+itype-1;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -6188,10 +5958,6 @@ void PairBOP::sigmaBo_noa_otf()
dBetaP_kkp=(pBetaP6[ikkp][ks-1]*ps+pBetaP5[ikkp][ks-1])*ps dBetaP_kkp=(pBetaP6[ikkp][ks-1]*ps+pBetaP5[ikkp][ks-1])*ps
+pBetaP4[ikkp][ks-1]; +pBetaP4[ikkp][ks-1];
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -6207,10 +5973,6 @@ void PairBOP::sigmaBo_noa_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
nkp=nSigBk[n]-1; nkp=nSigBk[n]-1;
if((nkp>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][nkp]=kp; itypeSigBk[n][nkp]=kp;
} }
cosAng_ikkp=(-dis_ik[0]*dis_kkp[0]-dis_ik[1]*dis_kkp[1] cosAng_ikkp=(-dis_ik[0]*dis_kkp[0]-dis_ik[1]*dis_kkp[1]
@ -6263,10 +6025,6 @@ void PairBOP::sigmaBo_noa_otf()
else else
ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1; ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1;
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -6282,10 +6040,6 @@ void PairBOP::sigmaBo_noa_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new1=nSigBk[n]-1; new1=nSigBk[n]-1;
if((new1>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][new1]=k; itypeSigBk[n][new1]=k;
} }
dis_jk[0]=x[k][0]-x[j][0]; dis_jk[0]=x[k][0]-x[j][0];
@ -6387,10 +6141,6 @@ void PairBOP::sigmaBo_noa_otf()
ijkp=jtype*bop_types-jtype*(jtype+1)/2+kptype-1; ijkp=jtype*bop_types-jtype*(jtype+1)/2+kptype-1;
else else
ijkp=kptype*bop_types-kptype*(kptype+1)/2+jtype-1; ijkp=kptype*bop_types-kptype*(kptype+1)/2+jtype-1;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -6528,10 +6278,6 @@ void PairBOP::sigmaBo_noa_otf()
} }
} }
sig_flag=0; sig_flag=0;
if((nSigBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nSigBk[n];nsearch++) { for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
ncmp=itypeSigBk[n][nsearch]; ncmp=itypeSigBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -6547,10 +6293,6 @@ void PairBOP::sigmaBo_noa_otf()
if(sig_flag==0) { if(sig_flag==0) {
nSigBk[n]=nSigBk[n]+1; nSigBk[n]=nSigBk[n]+1;
new2=nSigBk[n]-1; new2=nSigBk[n]-1;
if((new2>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypeSigBk[n][new2]=kp; itypeSigBk[n][new2]=kp;
} }
dis_kkp[0]=x[kp][0]-x[k][0]; dis_kkp[0]=x[kp][0]-x[k][0];
@ -6866,10 +6608,6 @@ void PairBOP::PiBo()
iilist=firstneigh[i]; iilist=firstneigh[i];
for(jtmp=0;jtmp<numneigh[i];jtmp++) { for(jtmp=0;jtmp<numneigh[i];jtmp++) {
temp_ij=BOP_index[i]+jtmp; temp_ij=BOP_index[i]+jtmp;
if(temp_ij>=neigh_total) {
printf("neigh_total too big %7d",temp_ij);
exit(1);
}
if(neigh_flag[temp_ij]) { if(neigh_flag[temp_ij]) {
for(m=0;m<nb_pi;m++) { for(m=0;m<nb_pi;m++) {
for(pp=0;pp<3;pp++) { for(pp=0;pp<3;pp++) {
@ -6899,10 +6637,6 @@ void PairBOP::PiBo()
bt_pi[nb_ij].j=j; bt_pi[nb_ij].j=j;
bt_pi[nb_ij].temp=temp_ij; bt_pi[nb_ij].temp=temp_ij;
if(j_tag>=i_tag) { if(j_tag>=i_tag) {
if(n>=neigh_total) {
printf("BOP 16:n is too large");
exit(1);
}
if(itype==jtype) if(itype==jtype)
iij=itype-1; iij=itype-1;
else if(itype<jtype) else if(itype<jtype)
@ -6914,17 +6648,9 @@ void PairBOP::PiBo()
nPiBk[n]=0; nPiBk[n]=0;
for(ji=0;ji<numneigh[j];ji++) { for(ji=0;ji<numneigh[j];ji++) {
temp_ji=BOP_index[j]+ji; temp_ji=BOP_index[j]+ji;
if(temp_ji>=neigh_total) {
printf("neigh_total too big %7d",temp_ji);
exit(1);
}
if(x[jlist[ji]][0]==x[i][0]) { if(x[jlist[ji]][0]==x[i][0]) {
if(x[jlist[ji]][1]==x[i][1]) { if(x[jlist[ji]][1]==x[i][1]) {
if(x[jlist[ji]][2]==x[i][2]) { if(x[jlist[ji]][2]==x[i][2]) {
if(!neigh_flag[temp_ji]) {
printf("BOP 15:error 7 flag %7d temp %7d %7d",neigh_flag[temp_ji],temp_ji,temp_ij);
exit(1);
}
break; break;
} }
} }
@ -6936,10 +6662,6 @@ void PairBOP::PiBo()
for(ktmp=0;ktmp<numneigh[i];ktmp++) { for(ktmp=0;ktmp<numneigh[i];ktmp++) {
if(ktmp!=jtmp) { if(ktmp!=jtmp) {
temp_ik=BOP_index[i]+ktmp; temp_ik=BOP_index[i]+ktmp;
if(temp_ik>=neigh_total) {
printf("neigh_total too big %7d",temp_ik);
exit(1);
}
if(neigh_flag[temp_ik]) { if(neigh_flag[temp_ik]) {
k=iilist[ktmp]; k=iilist[ktmp];
if(jtmp<ktmp) { if(jtmp<ktmp) {
@ -6954,8 +6676,7 @@ void PairBOP::PiBo()
} }
ang_jik=cos_index[i]+njik; ang_jik=cos_index[i]+njik;
if(ang_jik>=cos_total) { if(ang_jik>=cos_total) {
printf("1 ang too big %7d",ang_jik); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_ik=nb_t; nb_ik=nb_t;
nb_t++; nb_t++;
@ -6992,10 +6713,6 @@ void PairBOP::PiBo()
+betaP[temp_ik]*betaP[temp_ik]); +betaP[temp_ik]*betaP[temp_ik]);
app2=-(1.0-cosSq)*cosAng[ang_jik]*betaCapSq1*betaCapSq1; app2=-(1.0-cosSq)*cosAng[ang_jik]*betaCapSq1*betaCapSq1;
agpdpr2=.5*(1.0-cosSq)*(1.0-cosSq)*betaCapSq1*dbetaCapSq1/rij[temp_ik]; agpdpr2=.5*(1.0-cosSq)*(1.0-cosSq)*betaCapSq1*dbetaCapSq1/rij[temp_ik];
if((nPiBk[n]>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypePiBk[n][nPiBk[n]]=k; itypePiBk[n][nPiBk[n]]=k;
bt_pi[nb_ij].dAA[0]+= bt_pi[nb_ij].dAA[0]+=
app1*dcAng[ang_jik][0][ngj]; app1*dcAng[ang_jik][0][ngj];
@ -7033,16 +6750,8 @@ void PairBOP::PiBo()
for(ltmp=0;ltmp<ktmp;ltmp++) { for(ltmp=0;ltmp<ktmp;ltmp++) {
if(ltmp!=jtmp) { if(ltmp!=jtmp) {
temp_ikp=BOP_index[i]+ltmp; temp_ikp=BOP_index[i]+ltmp;
if(temp_ikp>=neigh_total) {
printf("neigh_total too big %7d",temp_ikp);
exit(1);
}
if(neigh_flag[temp_ikp]) { if(neigh_flag[temp_ikp]) {
kp=iilist[ltmp]; kp=iilist[ltmp];
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -7066,8 +6775,7 @@ void PairBOP::PiBo()
} }
ang_jikp=cos_index[i]+njikp; ang_jikp=cos_index[i]+njikp;
if(ang_jikp>=cos_total) { if(ang_jikp>=cos_total) {
printf("2 ang too big %7d",ang_jikp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_ikp=nb_t; nb_ikp=nb_t;
nb_t++; nb_t++;
@ -7081,8 +6789,7 @@ void PairBOP::PiBo()
bt_pi[nb_ikp].temp=temp_ikp; bt_pi[nb_ikp].temp=temp_ikp;
ang_kikp=cos_index[i]+nkikp; ang_kikp=cos_index[i]+nkikp;
if(ang_kikp>=cos_total) { if(ang_kikp>=cos_total) {
printf("3 ang too big %7d",ang_kikp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
betaCapSq2=pi_p[itype-1]*betaS[temp_ikp]*betaS[temp_ikp] betaCapSq2=pi_p[itype-1]*betaS[temp_ikp]*betaS[temp_ikp]
-betaP[temp_ikp]*betaP[temp_ikp]; -betaP[temp_ikp]*betaP[temp_ikp];
@ -7159,17 +6866,10 @@ void PairBOP::PiBo()
for(ki=0;ki<numneigh[j];ki++) { for(ki=0;ki<numneigh[j];ki++) {
temp_jki=BOP_index[j]+ki; temp_jki=BOP_index[j]+ki;
if(temp_jki>=neigh_total) {
printf("neigh_total too big %7d",temp_jki);
exit(1);
}
k=jlist[ki]; k=jlist[ki];
if(x[k][0]==x[i][0]) { if(x[k][0]==x[i][0]) {
if(x[k][1]==x[i][1]) { if(x[k][1]==x[i][1]) {
if(x[k][2]==x[i][2]) { if(x[k][2]==x[i][2]) {
if(!neigh_flag[temp_jki]) {
printf("error 8");
}
break; break;
} }
} }
@ -7181,17 +6881,9 @@ void PairBOP::PiBo()
for(ktmp=0;ktmp<numneigh[j];ktmp++) { for(ktmp=0;ktmp<numneigh[j];ktmp++) {
if(ktmp!=ki) { if(ktmp!=ki) {
temp_jk=BOP_index[j]+ktmp; temp_jk=BOP_index[j]+ktmp;
if(temp_jk>=neigh_total) {
printf("neigh_total too big %7d",temp_jk);
exit(1);
}
if(neigh_flag[temp_jk]) { if(neigh_flag[temp_jk]) {
k=jlist[ktmp]; k=jlist[ktmp];
pi_flag=0; pi_flag=0;
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -7204,10 +6896,6 @@ void PairBOP::PiBo()
} }
} }
if(pi_flag==0) { if(pi_flag==0) {
if((nPiBk[n]>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypePiBk[n][nPiBk[n]]=k; itypePiBk[n][nPiBk[n]]=k;
} }
if(ktmp<ki) { if(ktmp<ki) {
@ -7222,8 +6910,7 @@ void PairBOP::PiBo()
} }
ang_ijk=cos_index[j]+njik; ang_ijk=cos_index[j]+njik;
if(ang_ijk>=cos_total) { if(ang_ijk>=cos_total) {
printf("4 ang too big %7d",ang_ijk); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_jk=nb_t; nb_jk=nb_t;
nb_t++; nb_t++;
@ -7296,16 +6983,8 @@ void PairBOP::PiBo()
for(ltmp=0;ltmp<ktmp;ltmp++) { for(ltmp=0;ltmp<ktmp;ltmp++) {
if(ltmp!=ki) { if(ltmp!=ki) {
temp_jkp=BOP_index[j]+ltmp; temp_jkp=BOP_index[j]+ltmp;
if(temp_jkp>=neigh_total) {
printf("neigh_total too big %7d",temp_jkp);
exit(1);
}
if(neigh_flag[temp_jkp]) { if(neigh_flag[temp_jkp]) {
kp=jlist[ltmp]; kp=jlist[ltmp];
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -7329,13 +7008,11 @@ void PairBOP::PiBo()
} }
ang_ijkp=cos_index[j]+nijkp; ang_ijkp=cos_index[j]+nijkp;
if(ang_ijkp>=cos_total) { if(ang_ijkp>=cos_total) {
printf("5 ang too big %7d",ang_ijkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
ang_kjkp=cos_index[j]+nkjkp; ang_kjkp=cos_index[j]+nkjkp;
if(ang_kjkp>=cos_total) { if(ang_kjkp>=cos_total) {
printf("6 ang too big %7d",ang_kjkp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_jkp=nb_t; nb_jkp=nb_t;
nb_t++; nb_t++;
@ -7419,16 +7096,8 @@ void PairBOP::PiBo()
for(ltmp=0;ltmp<numneigh[i];ltmp++) { for(ltmp=0;ltmp<numneigh[i];ltmp++) {
if(ltmp!=jtmp) { if(ltmp!=jtmp) {
temp_ikp=BOP_index[i]+ltmp; temp_ikp=BOP_index[i]+ltmp;
if(temp_ikp>=neigh_total) {
printf("neigh_total too big %7d",temp_ikp);
exit(1);
}
if(neigh_flag[temp_ikp]) { if(neigh_flag[temp_ikp]) {
kp=iilist[ltmp]; kp=iilist[ltmp];
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -7451,8 +7120,7 @@ void PairBOP::PiBo()
} }
ang_jikp=cos_index[i]+njikp; ang_jikp=cos_index[i]+njikp;
if(ang_jikp>=cos_total) { if(ang_jikp>=cos_total) {
printf("7 ang too big %7d",ang_jikp); error->one(FLERR,"Too many atom triplets for pair bop");
exit(1);
} }
nb_ikp=nb_t; nb_ikp=nb_t;
nb_t++; nb_t++;
@ -7740,10 +7408,6 @@ void PairBOP::PiBo_otf()
+dis_ij[2]*dis_ij[2]; +dis_ij[2]*dis_ij[2];
r_ij=sqrt(rsq_ij); r_ij=sqrt(rsq_ij);
if(r_ij<=rcut[iij]) { if(r_ij<=rcut[iij]) {
if(n>=neigh_total) {
printf("BOP 17:n is too large");
exit(1);
}
ps=r_ij*rdr[iij]+1.0; ps=r_ij*rdr[iij]+1.0;
ks=(int)ps; ks=(int)ps;
if(nr-1<ks) if(nr-1<ks)
@ -7841,10 +7505,6 @@ void PairBOP::PiBo_otf()
+betaP_ik*betaP_ik); +betaP_ik*betaP_ik);
app2=-(1.0-cosSq)*cosAng_jik*betaCapSq1*betaCapSq1; app2=-(1.0-cosSq)*cosAng_jik*betaCapSq1*betaCapSq1;
agpdpr2=.5*(1.0-cosSq)*(1.0-cosSq)*betaCapSq1*dbetaCapSq1/r_ik; agpdpr2=.5*(1.0-cosSq)*(1.0-cosSq)*betaCapSq1*dbetaCapSq1/r_ik;
if((nPiBk[n]>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypePiBk[n][nPiBk[n]]=k; itypePiBk[n][nPiBk[n]]=k;
bt_pi[nb_ij].dAA[0]+= bt_pi[nb_ij].dAA[0]+=
app1*dcA_jik[0][0]; app1*dcA_jik[0][0];
@ -7884,10 +7544,6 @@ void PairBOP::PiBo_otf()
temp_ikp=BOP_index[i]+ltmp; temp_ikp=BOP_index[i]+ltmp;
kp=iilist[ltmp]; kp=iilist[ltmp];
kptype=map[type[kp]]+1; kptype=map[type[kp]]+1;
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -8056,10 +7712,6 @@ void PairBOP::PiBo_otf()
k=jlist[ktmp]; k=jlist[ktmp];
ktype=map[type[k]]+1; ktype=map[type[k]]+1;
pi_flag=0; pi_flag=0;
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[k][0]) { if(x[ncmp][0]==x[k][0]) {
@ -8072,10 +7724,6 @@ void PairBOP::PiBo_otf()
} }
} }
if(pi_flag==0) { if(pi_flag==0) {
if((nPiBk[n]>=neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
itypePiBk[n][nPiBk[n]]=k; itypePiBk[n][nPiBk[n]]=k;
} }
if(jtype==ktype) if(jtype==ktype)
@ -8195,10 +7843,6 @@ void PairBOP::PiBo_otf()
temp_jkp=BOP_index[j]+ltmp; temp_jkp=BOP_index[j]+ltmp;
kp=jlist[ltmp]; kp=jlist[ltmp];
kptype=map[type[kp]]+1; kptype=map[type[kp]]+1;
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {
@ -8349,10 +7993,6 @@ void PairBOP::PiBo_otf()
temp_ikp=BOP_index[i]+ltmp; temp_ikp=BOP_index[i]+ltmp;
kp=iilist[ltmp]; kp=iilist[ltmp];
kptype=map[type[kp]]+1; kptype=map[type[kp]]+1;
if((nPiBk[n]>neigh_ct)) {
printf("BOP 14:7 itypeSigBk error exit");
exit(1);
}
for(nsearch=0;nsearch<nPiBk[n];nsearch++) { for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
ncmp=itypePiBk[n][nsearch]; ncmp=itypePiBk[n][nsearch];
if(x[ncmp][0]==x[kp][0]) { if(x[ncmp][0]==x[kp][0]) {

19
src/MANYBODY/pair_bop.h
View File

@ -8,6 +8,11 @@
certain rights in this software. This software is distributed under certain rights in this software. This software is distributed under
the GNU General Public License. the GNU General Public License.
The this work follows the formulation from (a) D.G. Pettifor, et al., Mat.
Sci. and Eng. A365, 2-13, (2004) and (b) D.A. Murdick, et al., Phys.
Rev. B 73, 045206 (2006). (c) D.K. Ward, et al., Phys. Rev. B 85, 115206
(2012)
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
@ -214,3 +219,17 @@ class PairBOP : public Pair {
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: BOP: Too many Atom Pairs
The number of atomic pairs exceeds the expected number. Check
your atomic structure to ensure that it is realistic.
E: BOP: Too many Atom Triplets
The number of three atom groups for angle determinations
exceeds the expected number. Check your atomic structrure
to ensure that it is realistic.
*/