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lammps/src/MANYBODY/pair_comb.h
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/* -*- 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"
#include "my_page.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.
*/
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