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LAMMPS, atom.h #, comm.h #, force.h #, memory.h #, neighbor.h #, neigh…

- - - - PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp)
      - PairVashishta::~PairVashishta()
      - void PairVashishta::compute(int eflag, int vflag
      - void PairVashishta::allocate()
      - void PairVashishta::settings(int narg, char */arg*/)
      - void PairVashishta::coeff(int narg, char **arg)
      - void PairVashishta::init_style()
      - void PairVashishta::read_file(char *file)
      - void PairVashishta::setup_params()
        
        // set elem3param for all triplet combinations // must be a single exact match to lines read from files // do not allow for ACB in place of ABC
      - void PairVashishta::twobody(const Param *param, double &fforce, int eflag, double &eng) #
      - void PairVashishta::threebody(const Param *paramij; const Param *paramik, const Param *paramijk, double *fj, double *fk, int eflag, double &eng)
        #
    - - class PairVashishta : public Pair
        
        struct Param
        
        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;
        
        double bigb, gamma, r0, bigc, costheta;
        
        ~PairVashishta() override;
        
        void compute(int, int) override;
        
        void settings(int, char **) override;
        
        void coeff(int, char **) override;
        
        double init_one(int, int) override;
        
        void init_style() override;
        
        PairVashishta(class LAMMPS *);
      - protected:
        
        Param *params; // parameter set for an I-J-K interaction
        
        double r0max; // largest value of r0
        
        int maxshort; // size of short neighbor list array
        
        int *neighshort; // short neighbor list array
        
        void allocate();
        
        void read_file(char *);
        
        virtual void setup_params();
        
        void twobody(const Param *, double, double &, int, double &);
        
        void threebody(const Param , const Param , const Param , double, double, double , double , double , double *, int, double &);
        
        double cutmax; // max cutoff for all elements