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lammps/src/MANYBODY/pair_vashishta.h
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pair_vashishta.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(vashishta,PairVashishta)
#else
#ifndef LMP_PAIR_Vashishta_H
#define LMP_PAIR_Vashishta_H
#include "pair.h"
namespace LAMMPS_NS {
class PairVashishta : public Pair {
public:
PairVashishta(class LAMMPS *);
virtual ~PairVashishta();
virtual void modify_params(int, char **);
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual double init_one(int, int);
virtual void init_style();
virtual double memory_usage();
protected:
struct Param {
double bigb,gamma,r0,bigc,costheta;
double bigh,eta,zi,zj;
double lambda1,bigd,mbigd,lambda4,bigw,cut;
double lam1inv,lam4inv,zizj,heta,big2b,big6w;
double rcinv,rc2inv,rc4inv,rc6inv,rceta;
double cutsq2,cutsq;
double lam1rc,lam4rc,vrcc2,vrcc3,vrc,dvrc,c0;
int ielement,jelement,kelement;
};
bool useTable;
int nTablebits;
double deltaR2;
double oneOverDeltaR2;
double ***forceTable; // Table containing the forces
double ***potentialTable; // Table containing the potential energies
int neigh3BodyMax; // Max size of short neighborlist
int *neigh3BodyCount; // Number of neighbors in short range 3 particle forces neighbor list
int **neigh3Body; // Neighborlist for short range 3 particle forces
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters
int *map; // mapping from atom types to elements
char estr[128]; // Char array to store error message with sprintf (i.e. twobody table)
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
virtual void allocate();
void read_file(char *);
void setup_params();
void updateTables();
void validateNeigh3Body();
void twobody(const Param &, double, double &, int, double &, bool tabulated=false);
void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style Vashishta requires atom IDs
This is a requirement to use the Vashishta potential.
E: Pair style Vashishta requires newton pair on
See the newton command. This is a restriction to use the Vashishta
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open Vashishta potential file %s
The specified Vashishta potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Vashishta potential file
Incorrect number of words per line in the potential file.
E: Illegal Vashishta parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file has more than one entry for the same element.
E: Potential file is missing an entry
The potential file does not have a needed entry.
*/
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