lammps-sys 0.6.0

/* -*- c++ -*- ----------------------------------------------------------
   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(comb,PairComb)

#else

#ifndef LMP_PAIR_COMB_H
#define LMP_PAIR_COMB_H

#include "pair.h"

namespace LAMMPS_NS {

class PairComb : public Pair {
 public:
  PairComb(class LAMMPS *);
  virtual ~PairComb();
  virtual void compute(int, int);
  void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  double init_one(int, int);
  double memory_usage();

  virtual double yasu_char(double *, int &);
  double enegtot;

 protected:
  struct Param {
    double lam11,lam12,lam21,lam22;
    double c,d,h;
    double gamma,powerm;
    double powern,beta;
    double biga1,biga2,bigb1,bigb2;
    double bigd,bigr;
    double cut,cutsq;
    double c1,c2,c3,c4;
    double plp1,plp3,plp6,a123,aconf;
    double rlm1,rlm2;
    double romiga,romigb,romigc,romigd,addrep;
    double QU1,QL1,DU1,DL1,Qo1,dQ1,aB1,bB1,nD1,bD1;
    double QU2,QL2,DU2,DL2,Qo2,dQ2,aB2,bB2,nD2,bD2;
    double chi,dj,dk,dl,dm,esm1,esm2,cmn1,cmn2,cml1,cml2;
    double coulcut, lcut, lcutsq, hfocor;
    int ielement,jelement,kelement;
    int powermint;
  };

  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
  int nparams;                  // # of stored parameter sets
  int maxparam;                 // max # of parameter sets
  double precision;
  Param *params;                // parameter set for an I-J-K interaction

  int nmax;
  double *qf;

  double *esm, **fafb, **dfafb, **ddfafb, **phin, **dphin, **erpaw;
  double *charge;
  int **intype, *typeno;
  int *NCo, cor_flag, cuo_flag, cuo_flag1, cuo_flag2;
  double **bbij;

  int pgsize;                      // size of neighbor page
  int oneatom;                     // max # of neighbors for one atom
  int *sht_num,**sht_first;        // short-range neighbor list
  MyPage<int> *ipage;              // neighbor list pages
  double cutmin;

  void allocate();
  virtual void read_file(char *);
  void setup_params();
  virtual void repulsive(Param *, double, double &, int,
                         double &, double, double);
  double zeta(Param *, double, double, double *, double *);
  void force_zeta(Param *, int, int, int, double, double, double, double,
                  double &, double &, double &);
  void attractive(Param *, double, double, double, double *, double *,
                  double *, double *, double *);
  double elp(Param *, double, double, double *, double *);
  void flp(Param *, double, double, double *, double *, double *,
           double *, double *);
  double comb_fc(double, Param *);
  double comb_fc_d(double, Param *);
  double comb_fc2(double);
  double comb_fc2_d(double);
  double comb_fc3(double);
  double comb_fc3_d(double);
  virtual double comb_fa(double, Param *, double,double);
  virtual double comb_fa_d(double, Param *, double,double);
  double comb_bij(double, Param *);
  double comb_bij_d(double, Param *);

  inline double comb_gijk(const double costheta,
                          const Param * const param) const {
    const double comb_c = param->c * param->c;
    const double comb_d = param->d * param->d;
    const double hcth = param->h - costheta;

    return param->gamma*(1.0 + comb_c/comb_d - comb_c / (comb_d + hcth*hcth));
  }

  inline double comb_gijk_d(const double costheta,
                            const Param * const param) const {
    const double comb_c = param->c * param->c;
    const double comb_d = param->d * param->d;
    const double hcth = param->h - costheta;
    const double numerator = -2.0 * comb_c * hcth;
    const double denominator = 1.0/(comb_d + hcth*hcth);
    return param->gamma*numerator*denominator*denominator;
  }

  void comb_zetaterm_d(double, double *, double, double *, double,
                               double *, double *, double *, Param *);
  void costheta_d(double *, double, double *, double,
                  double *, double *, double *);
  double self(Param *, double, double);
  void sm_table();
  void potal_calc(double &, double &, double &);
  void tri_point(double, int &, int &, int &, double &, double &,
                 double &, int &);
  void direct(int,int,int,int,double,double,double,double,double,double,
        double,double,double,double &,double &);
  void field(Param *,double,double,double,double &,double &);
  double qfo_self(Param *, double, double);
  void qfo_short(Param *, int, int, double, double, double,
                  double &, double &);
  void qfo_direct (int, int, int, int, double, double, double, double,
        double, double &);
  void qfo_field(Param *, double,double ,double ,double &, double &);
  void qsolve(double *);
  void Over_cor(Param *, double, int, double &, double &);
  int pack_reverse_comm(int, int, double *);
  void unpack_reverse_comm(int, int *, double *);
  int pack_forward_comm(int , int *, double *, int, int *);
  void unpack_forward_comm(int , int , double *);

  void Short_neigh();

  // vector functions, inline for efficiency

  inline double vec3_dot(const double x[3], const double y[3]) const {
    return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
  }

  inline void vec3_add(const double x[3], const double y[3],
                       double * const z) const {
    z[0] = x[0]+y[0];  z[1] = x[1]+y[1];  z[2] = x[2]+y[2];
  }

  inline void vec3_scale(const double k, const double x[3],
                         double y[3]) const {
    y[0] = k*x[0];  y[1] = k*x[1];  y[2] = k*x[2];
  }

  inline void vec3_scaleadd(const double k, const double x[3],
                            const double y[3], double * const z) const {
    z[0] = k*x[0]+y[0];
    z[1] = k*x[1]+y[1];
    z[2] = k*x[2]+y[2];
  }
};

}

#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 COMB requires atom IDs

This is a requirement to use the AIREBO potential.

E: Pair style COMB requires newton pair on

See the newton command.  This is a restriction to use the COMB
potential.

E: Pair style COMB requires atom attribute q

Self-explanatory.

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 COMB potential file %s

The specified COMB potential file cannot be opened.  Check that the
path and name are correct.

E: Incorrect format in COMB potential file

Incorrect number of words per line in the potential file.

E: Illegal COMB 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.

W: Pair COMB charge %.10f with force %.10f hit min barrier

Something is possibly wrong with your model.

W: Pair COMB charge %.10f with force %.10f hit max barrier

Something is possibly wrong with your model.

E: Neighbor list overflow, boost neigh_modify one

There are too many neighbors of a single atom.  Use the neigh_modify
command to increase the max number of neighbors allowed for one atom.
You may also want to boost the page size.

*/