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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11263 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-17 23:02:22 +00:00
parent 35fd6ca1c3
commit 687616b204
5 changed files with 22 additions and 18 deletions
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6
src/USER-REAXC/fix_qeq_reax.cpp
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@ -520,12 +520,11 @@ void FixQEqReax::compute_H()
{
int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
int i, j, ii, jj, temp, newnbr, flag;
int *type, *tag;
double **x, SMALL = 0.0001;
double dx, dy, dz, r_sqr;
type = atom->type;
tag = atom->tag;
int *type = atom->type;
tagint *tag = atom->tag;
x = atom->x;
inum = list->inum;
@ -534,6 +533,7 @@ void FixQEqReax::compute_H()
firstneigh = list->firstneigh;
// fill in the H matrix
m_fill = 0;
r_sqr = 0;
for( ii = 0; ii < inum; ii++ ) {