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lammps/src/USER-MISC/fix_ttm_mod.h
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fix_ttm_mod.h
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/* ----------------------------------------------------------------------
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 FIX_CLASS
FixStyle(ttm/mod,FixTTMMod)
#else
#ifndef LMP_FIX_TTM_MOD_H
#define LMP_FIX_TTM_MOD_H
#include "fix.h"
namespace LAMMPS_NS {
struct el_heat_capacity_thermal_conductivity {
double el_heat_capacity;
double el_thermal_conductivity;
};
class FixTTMMod : public Fix {
public:
FixTTMMod(class LAMMPS *, int, char **);
~FixTTMMod();
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void post_force_setup(int);
void post_force_respa_setup(int, int, int);
void end_of_step();
void reset_dt();
void write_restart(FILE *);
void restart(char *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage();
void grow_arrays(int);
double compute_vector(int);
private:
int me;
int nfileevery;
int nlevels_respa;
int seed;
class RanMars *random;
FILE *fp;
int nxnodes,nynodes,nznodes,total_nnodes;
int ***nsum;
int ***nsum_all,***T_initial_set;
double *gfactor1,*gfactor2,*ratio;
double **flangevin;
double ***T_electron,***T_electron_old,***T_electron_first;
double ***sum_vsq,***sum_mass_vsq;
double ***sum_vsq_all,***sum_mass_vsq_all;
double ***net_energy_transfer,***net_energy_transfer_all;
double gamma_p,gamma_s,v_0,v_0_sq;
int skin_layer,surface_l,surface_r,t_surface_l,t_surface_r;
int movsur;
double esheat_0,esheat_1,esheat_2,esheat_3,esheat_4,C_limit,electronic_density;
double el_th_diff,T_damp;
double intensity,width,duration,surface_double;
double mult_factor,ttm_dt;
double pres_factor,free_path,ionic_density;
double electron_temperature_min;
el_heat_capacity_thermal_conductivity el_properties(double);
double el_sp_heat_integral(double);
void read_initial_electron_temperatures(FILE *);
};
}
#endif
#endif
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