jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5161 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-26 23:59:06 +00:00
parent e1175cca27
commit 32d8d22b8c
1 changed files with 60 additions and 14 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

74
src/MANYBODY/pair_airebo.cpp
View File

@ -466,8 +466,8 @@ void PairAIREBO::REBO_neigh()
void PairAIREBO::FREBO(int eflag, int vflag)
{
int i,j,k,m,ii,inum,itype,jtype;
double delx,dely,delz,evdwl,fpair;
int i,j,k,m,ii,inum,itype,jtype,itag,jtag;
double delx,dely,delz,evdwl,fpair,xtmp,ytmp,ztmp;
double rsq,rij,wij;
double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
double dwij,del[3];
@ -489,12 +489,27 @@ void PairAIREBO::FREBO(int eflag, int vflag)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itag = tag[i];
itype = map[type[i]];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
REBO_neighs = REBO_firstneigh[i];
for (k = 0; k < REBO_numneigh[i]; k++) {
j = REBO_neighs[k];
if (tag[i] > tag[j]) continue;
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
jtype = map[type[j]];
delx = x[i][0] - x[j][0];
@ -549,10 +564,10 @@ void PairAIREBO::FREBO(int eflag, int vflag)
void PairAIREBO::FLJ(int eflag, int vflag)
{
int i,j,k,m,ii,jj,kk,mm,inum,jnum,itype,jtype,ktype,mtype;
int i,j,k,m,ii,jj,kk,mm,inum,jnum,itype,jtype,ktype,mtype,itag,jtag;
int atomi,atomj,atomk,atomm;
int testpath,npath,done;
double evdwl,fpair;
double evdwl,fpair,xtmp,ytmp,ztmp;
double rsq,best,wik,wkm,cij,rij,dwij,dwik,dwkj,dwkm,dwmj;
double delij[3],rijsq,delik[3],rik,deljk[3];
double rkj,wkj,dC,VLJ,dVLJ,VA,Str,dStr,Stb;
@ -586,20 +601,35 @@ void PairAIREBO::FLJ(int eflag, int vflag)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itag = tag[i];
itype = map[type[i]];
atomi = i;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
jlist = firstneigh[i];
jnum = numneigh[i];
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
atomj = j;
if (tag[i] > tag[j]) continue;
jtype = map[type[j]];
jtag = tag[j];
delij[0] = x[i][0] - x[j][0];
delij[1] = x[i][1] - x[j][1];
delij[2] = x[i][2] - x[j][2];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
jtype = map[type[j]];
atomj = j;
delij[0] = xtmp - x[j][0];
delij[1] = ytmp - x[j][1];
delij[2] = ztmp - x[j][2];
rijsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
// if outside of LJ cutoff, skip
@ -862,8 +892,8 @@ void PairAIREBO::FLJ(int eflag, int vflag)
void PairAIREBO::TORSION(int eflag, int vflag)
{
int i,j,k,l,ii,inum;
double evdwl,fpair;
int i,j,k,l,ii,inum,itag,jtag;
double evdwl,fpair,xtmp,ytmp,ztmp;
double cos321;
double w21,dw21,cos234,w34,dw34;
double cross321[3],cross321mag,cross234[3],cross234mag;
@ -894,15 +924,31 @@ void PairAIREBO::TORSION(int eflag, int vflag)
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
itag = tag[i];
itype = map[type[i]];
if (itype != 0) continue;
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
REBO_neighs_i = REBO_firstneigh[i];
for (jj = 0; jj < REBO_numneigh[i]; jj++) {
j = REBO_neighs_i[jj];
if (tag[i] > tag[j]) continue;
jtag = tag[j];
if (itag > jtag) {
if ((itag+jtag) % 2 == 0) continue;
} else if (itag < jtag) {
if ((itag+jtag) % 2 == 1) continue;
} else {
if (x[j][2] < ztmp) continue;
if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
}
jtype = map[type[j]];
if (jtype != 0) continue;
del32[0] = x[j][0]-x[i][0];
del32[1] = x[j][1]-x[i][1];
del32[2] = x[j][2]-x[i][2];