forked from lijiext/lammps
70 lines
1.9 KiB
C++
70 lines
1.9 KiB
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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#ifndef FIX_TTM_H
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#define FIX_TTM_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixTTM : public Fix {
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public:
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FixTTM(class LAMMPS *, int, char **);
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~FixTTM();
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int setmask();
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void init();
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void setup(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void post_force_setup(int);
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void post_force_respa_setup(int, int, int);
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void end_of_step();
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void reset_dt();
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void write_restart(FILE *);
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void restart(char *);
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int pack_restart(int, double *);
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void unpack_restart(int, int);
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int size_restart(int);
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int maxsize_restart();
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double memory_usage();
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void grow_arrays(int);
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double compute_vector(int);
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private:
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int me;
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int nfileevery;
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int nlevels_respa;
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int seed;
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class RanMars *random;
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FILE *fp,*fpr;
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int nxnodes,nynodes,nznodes,total_nnodes;
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int ***nsum;
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int ***nsum_all,***T_initial_set;
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double *gfactor1,*gfactor2,*ratio;
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double **flangevin;
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double ***T_electron,***T_electron_old;
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double ***sum_vsq,***sum_mass_vsq;
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double ***sum_vsq_all,***sum_mass_vsq_all;
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double ***net_energy_transfer,***net_energy_transfer_all;
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double electronic_specific_heat,electronic_density;
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double electronic_thermal_conductivity;
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double gamma_p,gamma_s,v_0,v_0_sq;
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void read_initial_electron_temperatures();
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};
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}
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#endif
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