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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-01-07 21:42:19 +00:00
parent beabb5e05a
commit 140cdf9485
52 changed files with 417 additions and 220 deletions
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9
src/USER-EFF/atom_vec_electron.cpp
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@ -15,9 +15,9 @@
Contributing author: Andres Jaramillo-Botero (Caltech)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "atom_vec_electron.h"
#include "lmptype.h"
#include "atom.h"
#include "domain.h"
#include "modify.h"
@ -63,7 +63,9 @@ void AtomVecElectron::grow(int n)
if (n == 0) nmax += DELTA;
else nmax = n;
atom->nmax = nmax;
if (nmax < 0 || nmax > MAXSMALLINT)
error->one("Per-processor system is too big");
tag = atom->tag = (int *)
memory->srealloc(atom->tag,nmax*sizeof(int),"atom:tag");
type = atom->type = (int *)
@ -102,7 +104,8 @@ void AtomVecElectron::grow_reset()
tag = atom->tag; type = atom->type;
mask = atom->mask; image = atom->image;
x = atom->x; v = atom->v; f = atom->f;
q = atom->q; eradius = atom->eradius; ervel = atom->ervel; erforce = atom->erforce;
q = atom->q;
eradius = atom->eradius; ervel = atom->ervel; erforce = atom->erforce;
}
/* ---------------------------------------------------------------------- */