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pair_coul_damp_sf.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(coul/damp/sf,PairCoulDampSF)
#else
#ifndef LMP_PAIR_COUL_DAMP_SF_H
#define LMP_PAIR_COUL_DAMP_SF_H
#include "pair.h"
#define EWALD_P 0.3275911
#define EWALD_F 1.128379167
#define A_1 0.254829592
#define A_2 -0.284496736
#define A_3 1.421413741
#define A_4 -1.453152027
#define A_5 1.061405429
namespace LAMMPS_NS {
class PairCoulDampSF : public Pair {
public:
PairCoulDampSF(class LAMMPS *);
~PairCoulDampSF();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
virtual double init_one(int, int);
void modify_params(int, char **);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(const char *, int &);
protected:
double cut_coul,cut_coulsq;
double alpha;
double f_shift,e_shift;
double e_self;
int self_flag;
virtual void allocate();
inline void unshifted( double r, double &v, double &f )
{
double ar = alpha*r;
f = exp(-ar*ar)/r;
v = 1.0 / (1.0 + EWALD_P*ar);
v *= (A_1 + v*(A_2 + v*(A_3 + v*(A_4 + v*A_5))))*f;
f = v/r + EWALD_F*alpha*f;
}
};
}
#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 lj/cut/coul/dsf requires atom attribute q
The atom style defined does not have these attributes.
*/