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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6373 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-06-13 17:46:56 +00:00
parent ee06a7979e
commit ec3c73fd4e
1 changed files with 18 additions and 13 deletions
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31
src/MANYBODY/pair_eam.h
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@ -27,6 +27,23 @@ namespace LAMMPS_NS {
class PairEAM : public Pair {
public:
// public variables so UESR-ATC package can access them
double cutmax;
// potentials as array data
int nrho,nr;
int nfrho,nrhor,nz2r;
double **frho,**rhor,**z2r;
int *type2frho,**type2rhor,**type2z2r;
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho;
double ***rhor_spline,***frho_spline,***z2r_spline;
PairEAM(class LAMMPS *);
virtual ~PairEAM();
void compute(int, int);
@ -45,24 +62,12 @@ class PairEAM : public Pair {
protected:
int nmax; // allocated size of per-atom arrays
double cutforcesq,cutmax;
double cutforcesq;
// per-atom arrays
double *rho,*fp;
// potentials as array data
int nrho,nr;
int nfrho,nrhor,nz2r;
double **frho,**rhor,**z2r;
int *type2frho,**type2rhor,**type2z2r;
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho;
double ***rhor_spline,***frho_spline,***z2r_spline;
// potentials as file data
int *map; // which element each atom type maps to