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new SNAP potential for W

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This commit is contained in:
Steve Plimpton
2017-02-21 15:49:21 -07:00
parent cb982f2f28
commit 1cd4c48ccc
98 changed files with 13326 additions and 1081 deletions
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33
src/npair.cpp
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@ -14,10 +14,12 @@
#include <math.h>
#include "npair.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "nbin.h"
#include "nstencil.h"
#include "atom.h"
#include "update.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
@ -28,11 +30,28 @@ NPair::NPair(LAMMPS *lmp)
: Pointers(lmp), nb(NULL), ns(NULL), bins(NULL), stencil(NULL)
{
last_build = -1;
mycutneighsq = NULL;
molecular = atom->molecular;
}
/* ---------------------------------------------------------------------- */
NPair::~NPair()
{
memory->destroy(mycutneighsq);
}
/* ---------------------------------------------------------------------- */
void NPair::post_constructor(NeighRequest *nrq)
{
cutoff_custom = 0.0;
if (nrq->cut) cutoff_custom = nrq->cutoff;
}
/* ----------------------------------------------------------------------
copy needed info from Neighbor class to this build class
done once per run
------------------------------------------------------------------------- */
void NPair::copy_neighbor_info()
@ -71,6 +90,20 @@ void NPair::copy_neighbor_info()
// special info
special_flag = neighbor->special_flag;
// overwrite per-type Neighbor cutoffs with custom value set by requestor
// only works for style = BIN (checked by Neighbor class)
if (cutoff_custom > 0.0) {
memory->destroy(mycutneighsq);
int n = atom->ntypes;
memory->create(mycutneighsq,n+1,n+1,"npair:cutneighsq");
int i,j;
for (i = 1; i <= n; i++)
for (j = 1; j <= n; j++)
mycutneighsq[i][j] = cutoff_custom * cutoff_custom;
cutneighsq = mycutneighsq;
}
}
/* ----------------------------------------------------------------------