(32d8d22b) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+59 −13

Original line number	Diff line number	Diff line
		@@ -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;
		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]];
		atomj = 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];
		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];

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