fix division by zero issue in pair style bop (98e2e34a) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_bop.cpp

+10 −6

Original line number	Diff line number	Diff line
		@@ -5183,12 +5183,14 @@ void _noopt PairBOP::read_table(char *filename)
		if(rcut3[i]>rcutall)
		rcutall=rcut3[i];
		rcutsq[i]=rcut[i]*rcut[i];
		rcutsq3[i]=rcut3[i]*rcut3[i];
		dr[i]=rcut[i]/((double)nr-1.0);
		rdr[i]=1.0/dr[i];
		if (nws==3) {
		rcutsq3[i]=rcut3[i]*rcut3[i];
		dr3[i]=rcut3[i]/((double)nr-1.0);
		rdr3[i]=1.0/dr3[i];
		}
		}
		rctroot=rcutall;
		dtheta=2.0/((double)ntheta-1.0);
		rdtheta=1.0/dtheta;
		@@ -5273,10 +5275,12 @@ void _noopt PairBOP::read_table(char *filename)
		pRepul4[i][k]=pRepul1[i][k]/dr[i];
		pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i];
		pRepul6[i][k]=3.0*pRepul3[i][k]/dr[i];
		if (nws==3) {
		pLong4[i][k]=pLong1[i][k]/dr3[i];
		pLong5[i][k]=2.0*pLong2[i][k]/dr3[i];
		pLong6[i][k]=3.0*pLong3[i][k]/dr3[i];
		}
		}
		for(k=0;k<nBOt;k++) {
		FsigBO4[i][k]=FsigBO1[i][k]/dBO;
		FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO;