lammps-sys 0.6.0

Generates bindings to LAMMPS' C interface (with optional builds from source)
Documentation 
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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(spin/neel,PairSpinNeel)

#else

#ifndef LMP_PAIR_SPIN_NEEL_H
#define LMP_PAIR_SPIN_NEEL_H

#include "pair_spin.h"

namespace LAMMPS_NS {

class PairSpinNeel : public PairSpin {
 public:
  PairSpinNeel(class LAMMPS *);
  virtual ~PairSpinNeel();
  void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  double init_one(int, int);
  void *extract(const char *, int &);

  void compute(int, int);
  void compute_single_pair(int, double *);

  void compute_neel(int, int, double, double *, double *, double *, double *);
  void compute_neel_mech(int, int, double, double *, double *, double *, double *);

  void write_restart(FILE *);
  void read_restart(FILE *);
  void write_restart_settings(FILE *);
  void read_restart_settings(FILE *);

  double cut_spin_neel_global;		// global neel cutoff distance

 protected:

  // pseudo-dipolar and pseudo-quadrupolar coeff.

  double **g1, **g1_mech; 		// neel coeffs gij
  double **g2, **g3; 			// g1 in eV, g2 adim, g3 in Ang
  double **q1, **q1_mech; 		// neel coeffs qij
  double **q2, **q3; 			// q1 in eV, q2 adim, q3 in Ang
  double **cut_spin_neel;		// cutoff distance exchange

  int lattice_flag;			// flag for mech force computation
  class FixNVESpin *lockfixnvespin;	// ptr to FixNVESpin for setups


  void allocate();
};

}

#endif
#endif

/* ERROR/WARNING messages:

E: Incorrect args in pair_spin command

Self-explanatory.

E: Spin simulations require metal unit style

Self-explanatory.

E: Incorrect args for pair coefficients

Self-explanatory.  Check the input script or data file.

E: Pair spin requires atom attribute spin

The atom style defined does not have these attributes.

*/