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fix division by zero issue in pair style bop

This commit is contained in:
Axel Kohlmeyer 2020-06-03 14:12:42 -04:00
parent 9e8ce240a0
commit 98e2e34a36
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 10 additions and 6 deletions
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6
src/MANYBODY/pair_bop.cpp
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@ -5183,12 +5183,14 @@ void _noopt PairBOP::read_table(char *filename)
if(rcut3[i]>rcutall) if(rcut3[i]>rcutall)
rcutall=rcut3[i]; rcutall=rcut3[i];
rcutsq[i]=rcut[i]*rcut[i]; rcutsq[i]=rcut[i]*rcut[i];
rcutsq3[i]=rcut3[i]*rcut3[i];
dr[i]=rcut[i]/((double)nr-1.0); dr[i]=rcut[i]/((double)nr-1.0);
rdr[i]=1.0/dr[i]; rdr[i]=1.0/dr[i];
if (nws==3) {
rcutsq3[i]=rcut3[i]*rcut3[i];
dr3[i]=rcut3[i]/((double)nr-1.0); dr3[i]=rcut3[i]/((double)nr-1.0);
rdr3[i]=1.0/dr3[i]; rdr3[i]=1.0/dr3[i];
} }
}
rctroot=rcutall; rctroot=rcutall;
dtheta=2.0/((double)ntheta-1.0); dtheta=2.0/((double)ntheta-1.0);
rdtheta=1.0/dtheta; rdtheta=1.0/dtheta;
@ -5273,10 +5275,12 @@ void _noopt PairBOP::read_table(char *filename)
pRepul4[i][k]=pRepul1[i][k]/dr[i]; pRepul4[i][k]=pRepul1[i][k]/dr[i];
pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i]; pRepul5[i][k]=2.0*pRepul2[i][k]/dr[i];
pRepul6[i][k]=3.0*pRepul3[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]; pLong4[i][k]=pLong1[i][k]/dr3[i];
pLong5[i][k]=2.0*pLong2[i][k]/dr3[i]; pLong5[i][k]=2.0*pLong2[i][k]/dr3[i];
pLong6[i][k]=3.0*pLong3[i][k]/dr3[i]; pLong6[i][k]=3.0*pLong3[i][k]/dr3[i];
} }
}
for(k=0;k<nBOt;k++) { for(k=0;k<nBOt;k++) {
FsigBO4[i][k]=FsigBO1[i][k]/dBO; FsigBO4[i][k]=FsigBO1[i][k]/dBO;
FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO; FsigBO5[i][k]=2.0*FsigBO2[i][k]/dBO;