forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8412 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
3d3dd0d50b
commit
7a77a0a69b
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@ -338,19 +338,11 @@ void PairBOP::compute(int eflag, int vflag)
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iilist=firstneigh[i];
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for(jj=0;jj<numneigh[i];jj++) {
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temp_ij=BOP_index[i]+jj;
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if(temp_ij>=neigh_total) {
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printf("BOP: temp_ij is too big %7d",temp_ij);
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exit(1);
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}
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j=iilist[jj];
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j_tag=tag[j];
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jtype=map[type[j]]+1;
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if(j_tag>=i_tag) {
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if(otfly==0) {
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if(n>=neigh_total) {
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printf("BOP: n is too big %7d",n);
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exit(1);
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}
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if(neigh_flag[temp_ij]) {
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dpr1=(dRepul[temp_ij]-2.0*dBetaS[temp_ij]*sigB[n]
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-2.0*dBetaP[temp_ij]*piB[n])/rij[temp_ij];
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@ -691,10 +683,6 @@ void PairBOP::gneigh()
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i=ii;
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if(numneigh[i]>maxneigh) maxneigh=numneigh[i];
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}
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if(i>=nall) {
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printf("BOP: major error in atom numbers");
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exit(1);
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}
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BOP_index[i]=neigh_total;
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neigh_total+=numneigh[i];
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if(otfly==0) {
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@ -741,10 +729,6 @@ void PairBOP::theta()
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for(jj=0;jj<numneigh[i];jj++) {
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j=iilist[jj];
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temp_ij=BOP_index[i]+jj;
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if(temp_ij>=neigh_total) {
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printf("BOP: ij neighbor error");
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exit(1);
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}
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jtype = map[type[j]]+1;
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if(itype==jtype)
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@ -754,8 +738,7 @@ void PairBOP::theta()
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else
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i12=jtype*bop_types-jtype*(jtype+1)/2+itype-1;
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if(i12>=npairs) {
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printf("BOP: incorrect npairs allocated %7d",i12);
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exit(1);
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error->one(FLERR,"Too many atom pairs for pair bop");
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}
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disij[0][temp_ij]=x[j][0]-x[i][0];
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disij[1][temp_ij]=x[j][1]-x[i][1];
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@ -800,25 +783,15 @@ void PairBOP::theta()
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for(jj=0;jj<numneigh[i];jj++) {
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j=iilist[jj];
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temp_ij=BOP_index[i]+jj;
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if(temp_ij>=neigh_total) {
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printf("BOP: ij neighbor error");
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exit(1);
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}
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rj2=rij[temp_ij]*rij[temp_ij];
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for(kk=jj+1;kk<numneigh[i];kk++) {
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if(cos_index[i]+n>=cos_total) {
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printf("BOP: too large");
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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temp_ik=BOP_index[i]+kk;
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if(temp_ik>=neigh_total) {
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printf("BOP: i k neighbor error");
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exit(1);
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}
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temp_ijk=cos_index[i]+n;
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if(temp_ijk>=cos_total) {
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printf("BOP: ijk neighbor error");
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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rk2=rij[temp_ik]*rij[temp_ik];
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rj1k1=rij[temp_ij]*rij[temp_ik];
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@ -827,8 +800,7 @@ void PairBOP::theta()
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rj1k2=rj1k1*rij[temp_ik];
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k=iilist[kk];
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if(temp_ijk>=cos_total) {
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printf("BOP: 11 error in cos %7d",temp_ijk);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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cosAng[temp_ijk]=(disij[0][temp_ij]*disij[0][temp_ik]+disij[1][temp_ij]
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*disij[1][temp_ik]+disij[2][temp_ij]*disij[2][temp_ik])/rj1k1;
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@ -982,11 +954,6 @@ void PairBOP::sigmaBo()
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if(x[jlist[ki]][0]==x[i][0]) {
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if(x[jlist[ki]][1]==x[i][1]) {
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if(x[jlist[ki]][2]==x[i][2]) {
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if(!neigh_flag[temp_ki]) {
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printf("BOP: error 1 flag %7d temp %7d %7d",
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neigh_flag[temp_ki],temp_ki,temp_ij);
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exit(1);
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}
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break;
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}
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}
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@ -1005,10 +972,6 @@ void PairBOP::sigmaBo()
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bt_sg[nb_ij].i=i;
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bt_sg[nb_ij].j=j;
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if(j_tag>=i_tag) {
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if(n>=neigh_total) {
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printf("BOP: n is too large");
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exit(1);
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}
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if(itype==jtype)
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iij=itype-1;
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else if(itype<jtype)
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@ -1078,11 +1041,6 @@ void PairBOP::sigmaBo()
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if(x[klist[kNeii]][0]==x[i][0]) {
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if(x[klist[kNeii]][1]==x[i][1]) {
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if(x[klist[kNeii]][2]==x[i][2]) {
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if(!neigh_flag[temp_ki]) {
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printf("BOP: error 2 flag %7d temp %7d %7d",
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neigh_flag[temp_ki],temp_ki,temp_ij);
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exit(1);
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}
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break;
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}
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}
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@ -1114,10 +1072,6 @@ void PairBOP::sigmaBo()
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}
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 1 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[k][0]) {
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@ -1133,10 +1087,6 @@ void PairBOP::sigmaBo()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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nk0=nSigBk[n]-1;
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if(nk0>=neigh_ct) {
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printf("BOP: 2 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][nk0]=k;
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}
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nb_ik=nb_t;
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@ -1342,10 +1292,6 @@ void PairBOP::sigmaBo()
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if(neigh_flag[temp_ikp]) {
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kp=iilist[ltmp];
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kptype = map[type[kp]]+1;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 3 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -1495,10 +1441,6 @@ void PairBOP::sigmaBo()
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ngli=1;
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 4 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -1514,10 +1456,6 @@ void PairBOP::sigmaBo()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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nkp=nSigBk[n]-1;
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if(nkp>=neigh_ct) {
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printf("BOP: 5 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][nkp]=kp;
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}
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ang_ikkp=cos_index[k]+nikkp;
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@ -1680,10 +1618,6 @@ void PairBOP::sigmaBo()
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ngkpk=0;
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 6 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -1699,10 +1633,6 @@ void PairBOP::sigmaBo()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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nkp=nSigBk[n]-1;
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if(nkp>=neigh_ct) {
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printf("BOP: 7 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][nkp]=kp;
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}
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ang_ijkp=cos_index[j]+nijkp;
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@ -1860,10 +1790,6 @@ void PairBOP::sigmaBo()
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}
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 8 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[k][0]) {
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@ -1879,10 +1805,6 @@ void PairBOP::sigmaBo()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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new1=nSigBk[n]-1;
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if(new1>=neigh_ct) {
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printf("BOP: 9 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][new1]=k;
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}
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ang_ijk=cos_index[j]+njik;
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@ -1958,10 +1880,6 @@ void PairBOP::sigmaBo()
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if(neigh_flag[temp_jkp]) {
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kp=jlist[ltmp];
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kptype=map[type[kp]]+1;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 10 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -2112,10 +2030,6 @@ void PairBOP::sigmaBo()
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nglj=1;
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 11 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -2131,10 +2045,6 @@ void PairBOP::sigmaBo()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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new2=nSigBk[n]-1;
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if(new2>=neigh_ct) {
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printf("BOP: 12 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][new2]=kp;
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}
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ang_jkkp=cos_index[k]+njkkp;
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@ -2581,11 +2491,6 @@ void PairBOP::sigmaBo_noa()
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if(x[jlist[ki]][0]==x[i][0]) {
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if(x[jlist[ki]][1]==x[i][1]) {
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if(x[jlist[ki]][2]==x[i][2]) {
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if(!neigh_flag[temp_ki]) {
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printf("BOP: error 1 flag %7d temp %7d %7d",
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neigh_flag[temp_ki],temp_ki,temp_ij);
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exit(1);
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}
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break;
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}
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}
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@ -2604,10 +2509,6 @@ void PairBOP::sigmaBo_noa()
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bt_sg[nb_ij].i=i;
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bt_sg[nb_ij].j=j;
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if(j_tag>=i_tag) {
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if(n>=neigh_total) {
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printf("BOP: n is too large");
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exit(1);
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}
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if(itype==jtype)
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iij=itype-1;
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else if(itype<jtype)
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@ -2675,11 +2576,6 @@ void PairBOP::sigmaBo_noa()
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if(x[klist[kNeii]][0]==x[i][0]) {
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if(x[klist[kNeii]][1]==x[i][1]) {
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if(x[klist[kNeii]][2]==x[i][2]) {
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if(!neigh_flag[temp_ki]) {
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printf("BOP: error 2 flag %7d temp %7d %7d",
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neigh_flag[temp_ki],temp_ki,temp_ij);
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exit(1);
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}
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break;
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}
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}
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@ -2711,10 +2607,6 @@ void PairBOP::sigmaBo_noa()
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}
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: 13 too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[k][0]) {
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@ -2730,10 +2622,6 @@ void PairBOP::sigmaBo_noa()
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if(sig_flag==0) {
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nSigBk[n]=nSigBk[n]+1;
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nk0=nSigBk[n]-1;
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if(nk0>=neigh_ct) {
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printf("BOP: 14 too big nSigBk");
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exit(1);
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}
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itypeSigBk[n][nk0]=k;
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}
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nb_ik=nb_t;
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@ -2758,8 +2646,7 @@ void PairBOP::sigmaBo_noa()
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bt_sg[nb_jk].j=k;
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ang_jik=cos_index[i]+njik;
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if(ang_jik>=cos_total) {
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printf("BOP: error in cos %7d",ang_jik);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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gmean0=sigma_g0[jtype-1][itype-1][ktype-1];
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gmean1=sigma_g1[jtype-1][itype-1][ktype-1];
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@ -2851,8 +2738,7 @@ void PairBOP::sigmaBo_noa()
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}
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ang_ijk=cos_index[j]+nijk;
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if(ang_ijk>=cos_total) {
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printf("BOP: error in cos %7d",ang_ijk);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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gmean0=sigma_g0[itype-1][jtype-1][ktype-1];
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gmean1=sigma_g1[itype-1][jtype-1][ktype-1];
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@ -2866,8 +2752,7 @@ void PairBOP::sigmaBo_noa()
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gmean2=sigma_g2[itype-1][ktype-1][jtype-1];
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ang_ikj=cos_index[k]+nikj;
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if(ang_ikj>=cos_total) {
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printf("BOP: error in cos %7d",ang_ikj);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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amean=cosAng[ang_ikj];
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gfactor3=gmean0+gmean1*amean
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@ -2933,10 +2818,6 @@ void PairBOP::sigmaBo_noa()
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if(neigh_flag[temp_ikp]) {
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kp=iilist[ltmp];
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kptype = map[type[kp]]+1;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
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if(x[ncmp][0]==x[kp][0]) {
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@ -2965,8 +2846,7 @@ void PairBOP::sigmaBo_noa()
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}
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ang_jikp=cos_index[i]+njikp;
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if(ang_jikp>=cos_total) {
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printf("BOP: error in cos %7d",ang_jikp);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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gmean0=sigma_g0[jtype-1][itype-1][kptype-1];
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gmean1=sigma_g1[jtype-1][itype-1][kptype-1];
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@ -2980,8 +2860,7 @@ void PairBOP::sigmaBo_noa()
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gmean2=sigma_g2[ktype-1][itype-1][kptype-1];
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ang_kikp=cos_index[i]+nkikp;
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if(ang_kikp>=cos_total) {
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printf("BOP: error in cos %7d",ang_kikp);
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exit(1);
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error->one(FLERR,"Too many atom triplets for pair bop");
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}
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amean=cosAng[ang_kikp];
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gfactor3=gmean0+gmean1*amean
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@ -3031,10 +2910,6 @@ void PairBOP::sigmaBo_noa()
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ngli=1;
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}
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sig_flag=0;
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if(nSigBk[n]>neigh_ct) {
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printf("BOP: too big nSigBk");
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exit(1);
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}
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for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
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ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -3050,16 +2925,11 @@ void PairBOP::sigmaBo_noa()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nkp=nSigBk[n]-1;
|
||||
if(nkp>=neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nkp]=kp;
|
||||
}
|
||||
ang_ikkp=cos_index[k]+nikkp;
|
||||
if(ang_ikkp>=cos_total) {
|
||||
printf("BOP: error in cos %7d",ang_ikkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
gmean0=sigma_g0[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;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -3134,16 +3000,11 @@ void PairBOP::sigmaBo_noa()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
new1=nSigBk[n]-1;
|
||||
if(new1>=neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][new1]=k;
|
||||
}
|
||||
ang_ijk=cos_index[j]+njik;
|
||||
if(ang_ijk>=cos_total) {
|
||||
printf("BOP: error in cos %7d",ang_ijk);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_jk=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -3201,10 +3062,6 @@ void PairBOP::sigmaBo_noa()
|
|||
if(neigh_flag[temp_jkp]) {
|
||||
kp=jlist[ltmp];
|
||||
kptype=map[type[kp]]+1;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -3236,13 +3093,11 @@ void PairBOP::sigmaBo_noa()
|
|||
}
|
||||
ang_ijkp=cos_index[j]+nijkp;
|
||||
if(ang_ijkp>=cos_total) {
|
||||
printf("BOP: error in cos %7d",ang_ijkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
ang_kjkp=cos_index[j]+nkjkp;
|
||||
if(ang_kjkp>=cos_total) {
|
||||
printf("BOP: error in cos %7d",ang_kjkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
gmean0=sigma_g0[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;
|
||||
}
|
||||
sig_flag=0;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -3331,16 +3182,11 @@ void PairBOP::sigmaBo_noa()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=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;
|
||||
}
|
||||
ang_jkkp=cos_index[k]+njkkp;
|
||||
if(ang_jkkp>=cos_total) {
|
||||
printf("BOP: error in cos %7d",ang_jkkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
gmean0=sigma_g0[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
|
||||
|
||||
if(numneigh[i]>maxneigh) {
|
||||
printf("BOP: split neighbor error!");
|
||||
exit(1);
|
||||
}
|
||||
for(jtmp=0;jtmp<numneigh[i];jtmp++) {
|
||||
for(m=0;m<nb_sg;m++) {
|
||||
for(pp=0;pp<3;pp++) {
|
||||
|
|
@ -3676,10 +3518,6 @@ void PairBOP::sigmaBo_otf()
|
|||
bt_sg[nb_ij].i=i;
|
||||
bt_sg[nb_ij].j=j;
|
||||
if(j_tag>=i_tag) {
|
||||
if(n>=neigh_total) {
|
||||
printf("BOP: n is too large");
|
||||
exit(1);
|
||||
}
|
||||
if(itype==jtype)
|
||||
iij=itype-1;
|
||||
else if(itype<jtype)
|
||||
|
|
@ -3829,10 +3667,6 @@ void PairBOP::sigmaBo_otf()
|
|||
r_jk=sqrt(rsq_jk);
|
||||
|
||||
sig_flag=0;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -3848,10 +3682,6 @@ void PairBOP::sigmaBo_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nk0=nSigBk[n]-1;
|
||||
if(nk0>=neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nk0]=k;
|
||||
}
|
||||
nb_ik=nb_t;
|
||||
|
|
@ -4117,10 +3947,6 @@ void PairBOP::sigmaBo_otf()
|
|||
iikp=itype*bop_types-itype*(itype+1)/2+kptype-1;
|
||||
else
|
||||
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++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
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
|
||||
+pBetaP4[ikkp][ks-1];
|
||||
sig_flag=0;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -4336,10 +4158,6 @@ void PairBOP::sigmaBo_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nkp=nSigBk[n]-1;
|
||||
if(nkp>=neigh_ct) {
|
||||
printf("BOP: too big nSigBk");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nkp]=kp;
|
||||
}
|
||||
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
|
||||
*-dis_kkp[2]*r_jkp*r_jkp)/(r_jkp*r_jkp*r_kkp*r_kkp);
|
||||
sig_flag=0;
|
||||
if(nSigBk[n]>neigh_ct) {
|
||||
printf("BOP: itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -4614,10 +4428,6 @@ void PairBOP::sigmaBo_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nkp=nSigBk[n]-1;
|
||||
if((nkp>=neigh_ct)) {
|
||||
printf("BOP: itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nkp]=kp;
|
||||
}
|
||||
temp_kpk=BOP_index[kp]+kpNeik;
|
||||
|
|
@ -4766,10 +4576,6 @@ void PairBOP::sigmaBo_otf()
|
|||
else
|
||||
ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1;
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -4785,10 +4591,6 @@ void PairBOP::sigmaBo_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
new1=nSigBk[n]-1;
|
||||
if((new1>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][new1]=k;
|
||||
}
|
||||
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;
|
||||
else
|
||||
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++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -5096,10 +4894,6 @@ void PairBOP::sigmaBo_otf()
|
|||
}
|
||||
}
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -5115,10 +4909,6 @@ void PairBOP::sigmaBo_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
new2=nSigBk[n]-1;
|
||||
if((new2>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][new2]=kp;
|
||||
}
|
||||
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
|
||||
|
||||
if(numneigh[i]>maxneigh) {
|
||||
printf("split neighbor error!");
|
||||
exit(1);
|
||||
}
|
||||
for(jtmp=0;jtmp<numneigh[i];jtmp++) {
|
||||
for(m=0;m<nb_sg;m++) {
|
||||
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].j=j;
|
||||
if(j_tag>=i_tag) {
|
||||
if(n>=neigh_total) {
|
||||
printf("BOP 16:n is too large");
|
||||
exit(1);
|
||||
}
|
||||
if(itype==jtype)
|
||||
iij=itype-1;
|
||||
else if(itype<jtype)
|
||||
|
|
@ -5798,10 +5580,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
r_jk=sqrt(rsq_jk);
|
||||
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -5817,10 +5595,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nk0=nSigBk[n]-1;
|
||||
if((nk0>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nk0]=k;
|
||||
}
|
||||
nb_ik=nb_t;
|
||||
|
|
@ -6069,10 +5843,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
iikp=itype*bop_types-itype*(itype+1)/2+kptype-1;
|
||||
else
|
||||
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++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
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
|
||||
+pBetaP4[ikkp][ks-1];
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -6207,10 +5973,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
nkp=nSigBk[n]-1;
|
||||
if((nkp>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][nkp]=kp;
|
||||
}
|
||||
cosAng_ikkp=(-dis_ik[0]*dis_kkp[0]-dis_ik[1]*dis_kkp[1]
|
||||
|
|
@ -6263,10 +6025,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
else
|
||||
ijk=ktype*bop_types-ktype*(ktype+1)/2+jtype-1;
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -6282,10 +6040,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
new1=nSigBk[n]-1;
|
||||
if((new1>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][new1]=k;
|
||||
}
|
||||
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;
|
||||
else
|
||||
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++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -6528,10 +6278,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
}
|
||||
}
|
||||
sig_flag=0;
|
||||
if((nSigBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nSigBk[n];nsearch++) {
|
||||
ncmp=itypeSigBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -6547,10 +6293,6 @@ void PairBOP::sigmaBo_noa_otf()
|
|||
if(sig_flag==0) {
|
||||
nSigBk[n]=nSigBk[n]+1;
|
||||
new2=nSigBk[n]-1;
|
||||
if((new2>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypeSigBk[n][new2]=kp;
|
||||
}
|
||||
dis_kkp[0]=x[kp][0]-x[k][0];
|
||||
|
|
@ -6866,10 +6608,6 @@ void PairBOP::PiBo()
|
|||
iilist=firstneigh[i];
|
||||
for(jtmp=0;jtmp<numneigh[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]) {
|
||||
for(m=0;m<nb_pi;m++) {
|
||||
for(pp=0;pp<3;pp++) {
|
||||
|
|
@ -6899,10 +6637,6 @@ void PairBOP::PiBo()
|
|||
bt_pi[nb_ij].j=j;
|
||||
bt_pi[nb_ij].temp=temp_ij;
|
||||
if(j_tag>=i_tag) {
|
||||
if(n>=neigh_total) {
|
||||
printf("BOP 16:n is too large");
|
||||
exit(1);
|
||||
}
|
||||
if(itype==jtype)
|
||||
iij=itype-1;
|
||||
else if(itype<jtype)
|
||||
|
|
@ -6914,17 +6648,9 @@ void PairBOP::PiBo()
|
|||
nPiBk[n]=0;
|
||||
for(ji=0;ji<numneigh[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]][1]==x[i][1]) {
|
||||
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;
|
||||
}
|
||||
}
|
||||
|
|
@ -6936,10 +6662,6 @@ void PairBOP::PiBo()
|
|||
for(ktmp=0;ktmp<numneigh[i];ktmp++) {
|
||||
if(ktmp!=jtmp) {
|
||||
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]) {
|
||||
k=iilist[ktmp];
|
||||
if(jtmp<ktmp) {
|
||||
|
|
@ -6954,8 +6676,7 @@ void PairBOP::PiBo()
|
|||
}
|
||||
ang_jik=cos_index[i]+njik;
|
||||
if(ang_jik>=cos_total) {
|
||||
printf("1 ang too big %7d",ang_jik);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_ik=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -6992,10 +6713,6 @@ void PairBOP::PiBo()
|
|||
+betaP[temp_ik]*betaP[temp_ik]);
|
||||
app2=-(1.0-cosSq)*cosAng[ang_jik]*betaCapSq1*betaCapSq1;
|
||||
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;
|
||||
bt_pi[nb_ij].dAA[0]+=
|
||||
app1*dcAng[ang_jik][0][ngj];
|
||||
|
|
@ -7033,16 +6750,8 @@ void PairBOP::PiBo()
|
|||
for(ltmp=0;ltmp<ktmp;ltmp++) {
|
||||
if(ltmp!=jtmp) {
|
||||
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]) {
|
||||
kp=iilist[ltmp];
|
||||
if((nPiBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -7066,8 +6775,7 @@ void PairBOP::PiBo()
|
|||
}
|
||||
ang_jikp=cos_index[i]+njikp;
|
||||
if(ang_jikp>=cos_total) {
|
||||
printf("2 ang too big %7d",ang_jikp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_ikp=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -7081,8 +6789,7 @@ void PairBOP::PiBo()
|
|||
bt_pi[nb_ikp].temp=temp_ikp;
|
||||
ang_kikp=cos_index[i]+nkikp;
|
||||
if(ang_kikp>=cos_total) {
|
||||
printf("3 ang too big %7d",ang_kikp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
betaCapSq2=pi_p[itype-1]*betaS[temp_ikp]*betaS[temp_ikp]
|
||||
-betaP[temp_ikp]*betaP[temp_ikp];
|
||||
|
|
@ -7159,17 +6866,10 @@ void PairBOP::PiBo()
|
|||
|
||||
for(ki=0;ki<numneigh[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];
|
||||
if(x[k][0]==x[i][0]) {
|
||||
if(x[k][1]==x[i][1]) {
|
||||
if(x[k][2]==x[i][2]) {
|
||||
if(!neigh_flag[temp_jki]) {
|
||||
printf("error 8");
|
||||
}
|
||||
break;
|
||||
}
|
||||
}
|
||||
|
|
@ -7181,17 +6881,9 @@ void PairBOP::PiBo()
|
|||
for(ktmp=0;ktmp<numneigh[j];ktmp++) {
|
||||
if(ktmp!=ki) {
|
||||
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]) {
|
||||
k=jlist[ktmp];
|
||||
pi_flag=0;
|
||||
if((nPiBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -7204,10 +6896,6 @@ void PairBOP::PiBo()
|
|||
}
|
||||
}
|
||||
if(pi_flag==0) {
|
||||
if((nPiBk[n]>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypePiBk[n][nPiBk[n]]=k;
|
||||
}
|
||||
if(ktmp<ki) {
|
||||
|
|
@ -7222,8 +6910,7 @@ void PairBOP::PiBo()
|
|||
}
|
||||
ang_ijk=cos_index[j]+njik;
|
||||
if(ang_ijk>=cos_total) {
|
||||
printf("4 ang too big %7d",ang_ijk);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_jk=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -7296,16 +6983,8 @@ void PairBOP::PiBo()
|
|||
for(ltmp=0;ltmp<ktmp;ltmp++) {
|
||||
if(ltmp!=ki) {
|
||||
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]) {
|
||||
kp=jlist[ltmp];
|
||||
if((nPiBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -7329,13 +7008,11 @@ void PairBOP::PiBo()
|
|||
}
|
||||
ang_ijkp=cos_index[j]+nijkp;
|
||||
if(ang_ijkp>=cos_total) {
|
||||
printf("5 ang too big %7d",ang_ijkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
ang_kjkp=cos_index[j]+nkjkp;
|
||||
if(ang_kjkp>=cos_total) {
|
||||
printf("6 ang too big %7d",ang_kjkp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_jkp=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -7419,16 +7096,8 @@ void PairBOP::PiBo()
|
|||
for(ltmp=0;ltmp<numneigh[i];ltmp++) {
|
||||
if(ltmp!=jtmp) {
|
||||
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]) {
|
||||
kp=iilist[ltmp];
|
||||
if((nPiBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -7451,8 +7120,7 @@ void PairBOP::PiBo()
|
|||
}
|
||||
ang_jikp=cos_index[i]+njikp;
|
||||
if(ang_jikp>=cos_total) {
|
||||
printf("7 ang too big %7d",ang_jikp);
|
||||
exit(1);
|
||||
error->one(FLERR,"Too many atom triplets for pair bop");
|
||||
}
|
||||
nb_ikp=nb_t;
|
||||
nb_t++;
|
||||
|
|
@ -7740,10 +7408,6 @@ void PairBOP::PiBo_otf()
|
|||
+dis_ij[2]*dis_ij[2];
|
||||
r_ij=sqrt(rsq_ij);
|
||||
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;
|
||||
ks=(int)ps;
|
||||
if(nr-1<ks)
|
||||
|
|
@ -7841,10 +7505,6 @@ void PairBOP::PiBo_otf()
|
|||
+betaP_ik*betaP_ik);
|
||||
app2=-(1.0-cosSq)*cosAng_jik*betaCapSq1*betaCapSq1;
|
||||
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;
|
||||
bt_pi[nb_ij].dAA[0]+=
|
||||
app1*dcA_jik[0][0];
|
||||
|
|
@ -7884,10 +7544,6 @@ void PairBOP::PiBo_otf()
|
|||
temp_ikp=BOP_index[i]+ltmp;
|
||||
kp=iilist[ltmp];
|
||||
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++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -8056,10 +7712,6 @@ void PairBOP::PiBo_otf()
|
|||
k=jlist[ktmp];
|
||||
ktype=map[type[k]]+1;
|
||||
pi_flag=0;
|
||||
if((nPiBk[n]>neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
for(nsearch=0;nsearch<nPiBk[n];nsearch++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[k][0]) {
|
||||
|
|
@ -8072,10 +7724,6 @@ void PairBOP::PiBo_otf()
|
|||
}
|
||||
}
|
||||
if(pi_flag==0) {
|
||||
if((nPiBk[n]>=neigh_ct)) {
|
||||
printf("BOP 14:7 itypeSigBk error exit");
|
||||
exit(1);
|
||||
}
|
||||
itypePiBk[n][nPiBk[n]]=k;
|
||||
}
|
||||
if(jtype==ktype)
|
||||
|
|
@ -8195,10 +7843,6 @@ void PairBOP::PiBo_otf()
|
|||
temp_jkp=BOP_index[j]+ltmp;
|
||||
kp=jlist[ltmp];
|
||||
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++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
@ -8349,10 +7993,6 @@ void PairBOP::PiBo_otf()
|
|||
temp_ikp=BOP_index[i]+ltmp;
|
||||
kp=iilist[ltmp];
|
||||
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++) {
|
||||
ncmp=itypePiBk[n][nsearch];
|
||||
if(x[ncmp][0]==x[kp][0]) {
|
||||
|
|
|
|||
|
|
@ -5,9 +5,14 @@
|
|||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
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 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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
|
|
@ -214,3 +219,17 @@ class PairBOP : public Pair {
|
|||
|
||||
#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.
|
||||
*/
|
||||
|
|
|
|||
Loading…
Reference in New Issue