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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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16
src/USER-MISC/fix_gle.cpp
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@ -16,10 +16,10 @@
Axel Kohylmeyer (Temple U)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "string.h"
#include "stdlib.h"
#include <mpi.h>
#include <math.h>
#include <string.h>
#include <stdlib.h>
#include "fix_gle.h"
#include "math_extra.h"
#include "atom.h"
@ -82,11 +82,11 @@ 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)
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
#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.);
}