86 lines
2.2 KiB
C++
Executable File
86 lines
2.2 KiB
C++
Executable File
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(spin/exchange,PairSpinExchange)
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#else
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#ifndef LMP_PAIR_SPIN_EXCHANGE_H
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#define LMP_PAIR_SPIN_EXCHANGE_H
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#include "pair_spin.h"
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namespace LAMMPS_NS {
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class PairSpinExchange : public PairSpin {
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public:
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PairSpinExchange(class LAMMPS *);
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virtual ~PairSpinExchange();
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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void *extract(const char *, int &);
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void compute(int, int);
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void compute_single_pair(int, double *);
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void compute_exchange(int, int, double, double *, double *);
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void compute_exchange_mech(int, int, double, double *, double *, double *, double *);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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double cut_spin_exchange_global; // global exchange cutoff distance
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protected:
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double **J1_mag; // exchange coeffs in eV
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double **J1_mech; // mech exchange coeffs in
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double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang
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double **cut_spin_exchange; // cutoff distance exchange
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int lattice_flag; // flag for mech force computation
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class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups
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void allocate();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Incorrect args in pair_spin command
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Self-explanatory.
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E: Spin simulations require metal unit style
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Self-explanatory.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Pair spin requires atom attribute spin
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The atom style defined does not have these attributes.
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*/
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