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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5792 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-03-16 15:21:59 +00:00
parent c4c79006a1
commit 8dad49156d
21 changed files with 818 additions and 602 deletions
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38
src/USER-EFF/atom_vec_electron.cpp
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@ -64,30 +64,20 @@ void AtomVecElectron::grow(int n)
else nmax = n;
atom->nmax = nmax;
tag = atom->tag = (int *)
memory->srealloc(atom->tag,nmax*sizeof(int),"atom:tag");
type = atom->type = (int *)
memory->srealloc(atom->type,nmax*sizeof(int),"atom:type");
mask = atom->mask = (int *)
memory->srealloc(atom->mask,nmax*sizeof(int),"atom:mask");
image = atom->image = (int *)
memory->srealloc(atom->image,nmax*sizeof(int),"atom:image");
x = atom->x = memory->grow_2d_double_array(atom->x,nmax,3,"atom:x");
v = atom->v = memory->grow_2d_double_array(atom->v,nmax,3,"atom:v");
f = atom->f = memory->grow_2d_double_array(atom->f,nmax,3,"atom:f");
q = atom->q = (double *)
memory->srealloc(atom->q,nmax*sizeof(double),"atom:q");
spin = atom->spin = (int *)
memory->srealloc(atom->spin,nmax*sizeof(int),"atom:spin");
eradius = atom->eradius = (double *)
memory->srealloc(atom->eradius,nmax*sizeof(double),"atom:eradius");
ervel = atom->ervel = (double *)
memory->srealloc(atom->ervel,nmax*sizeof(double),"atom:ervel");
erforce = atom->erforce = (double *)
memory->srealloc(atom->erforce,nmax*sizeof(double),"atom:erforce");
tag = memory->grow(atom->tag,nmax,"atom:tag");
type = memory->grow(atom->type,nmax,"atom:type");
mask = memory->grow(atom->mask,nmax,"atom:mask");
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
spin = memory->grow(atom->spin,nmax,"atom:spin");
eradius = memory->grow(atom->eradius,nmax,"atom:eradius");
ervel = memory->grow(atom->ervel,nmax,"atom:ervel");
erforce = memory->grow(atom->erforce,nmax,"atom:erforce");
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);