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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12819 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-12-05 22:05:02 +00:00
parent 2f2f9abcd2
commit ced125c2b4
2 changed files with 13 additions and 9 deletions
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8
src/USER-MISC/fix_gle.cpp
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@ -82,7 +82,13 @@ void StabCholesky(int n, const double* MMt, double* M)
for (k=0; k<i; ++k) D[i]-=L[midx(n,i,k)]*L[midx(n,i,k)]*D[k];
}
for(i=0; i<n; ++i) D[i]=(D[i]>0.?sqrt(D[i]):0.);
for(i=0; i<n; ++i)
{
#ifdef GLE_DEBUG
if (D[i]<0) fprintf(stderr,"GLE Cholesky: Negative diagonal term %le, has been set to zero.\n", D[i]);
#endif
D[i]=(D[i]>0.?sqrt(D[i]):0.);
}
for(i=0; i<n; ++i) for (j=0; j<n; j++) M[midx(n,i,j)]=L[midx(n,i,j)]*D[j];
}