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pair_eff_cut.h
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Wed, Nov 13, 04:55

pair_eff_cut.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(eff/cut,PairEffCut)
#else
#ifndef LMP_PAIR_EFF_CUT_H
#define LMP_PAIR_EFF_CUT_H
#include "pair.h"
namespace LAMMPS_NS {
class PairEffCut : public Pair {
public:
PairEffCut(class LAMMPS *);
virtual ~PairEffCut();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
void init_style();
void min_pointers(double **, double **);
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
void min_xf_pointers(int, double **, double **);
void min_xf_get(int);
void min_x_set(int);
double memory_usage();
private:
int limit_eradius_flag, pressure_with_evirials_flag;
double cut_global;
double **cut;
int ecp_type[100];
double PAULI_CORE_A[100], PAULI_CORE_B[100], PAULI_CORE_C[100], PAULI_CORE_D[100], PAULI_CORE_E[100];
double hhmss2e, h2e;
int nmax;
double *min_eradius,*min_erforce;
void allocate();
void virial_eff_compute();
void ev_tally_eff(int, int, int, int, double, double);
};
}
#endif
#endif

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