(e8ffb10c) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+14 −6

Original line number	Diff line number	Diff line
		@@ -448,12 +448,12 @@ void PairAIREBO::REBO_neigh()

		void PairAIREBO::FREBO(int eflag, int vflag)
		{
		int i,j,k,m,itype,jtype;
		int i,j,k,m,ii,inum,itype,jtype;
		double delx,dely,delz,evdwl,fpair;
		double rsq,rij,wij;
		double Qij,Aij,alphaij,VR,pre,dVRdi,VA,term,bij,dVAdi,dVA;
		double dwij,del[3];
		int *REBO_neighs;
		int ilist,REBO_neighs;

		evdwl = 0.0;

		@@ -464,9 +464,13 @@ void PairAIREBO::FREBO(int eflag, int vflag)
		int nlocal = atom->nlocal;
		int newton_pair = force->newton_pair;

		inum = list->inum;
		ilist = list->ilist;

		// two-body interactions from REBO neighbor list, skip half of them

		for (i = 0; i < nlocal; i++) {
		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		itype = map[type[i]];
		REBO_neighs = REBO_firstneigh[i];

		@@ -840,7 +844,7 @@ void PairAIREBO::FLJ(int eflag, int vflag)

		void PairAIREBO::TORSION(int eflag, int vflag)
		{
		int i,j,k,l;
		int i,j,k,l,ii,inum;
		double evdwl,fpair;
		double cos321;
		double w21,dw21,cos234,w34,dw34;
		@@ -860,7 +864,7 @@ void PairAIREBO::TORSION(int eflag, int vflag)
		double deljk[3],del34[3],delil[3],delkl[3],r23,r34;
		double fi[3],fj[3],fk[3],fl[3];
		int itype,jtype,ktype,ltype,kk,ll,jj;
		int REBO_neighs_i,REBO_neighs_j;
		int ilist,REBO_neighs_i,*REBO_neighs_j;

		double **x = atom->x;
		double **f = atom->f;
		@@ -868,7 +872,11 @@ void PairAIREBO::TORSION(int eflag, int vflag)
		int *tag = atom->tag;
		int nlocal = atom->nlocal;

		for (i = 0; i < nlocal; i++) {
		inum = list->inum;
		ilist = list->ilist;

		for (ii = 0; ii < inum; ii++) {
		i = ilist[ii];
		itype = map[type[i]];
		if (itype != 0) continue;
		REBO_neighs_i = REBO_firstneigh[i];

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