88 lines
2.4 KiB
C++
88 lines
2.4 KiB
C++
/* -*- 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 FIX_CLASS
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FixStyle(ttm/mod,FixTTMMod)
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#else
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#ifndef LMP_FIX_TTM_MOD_H
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#define LMP_FIX_TTM_MOD_H
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#include "fix.h"
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namespace LAMMPS_NS {
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struct el_heat_capacity_thermal_conductivity {
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double el_heat_capacity;
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double el_thermal_conductivity;
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};
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class FixTTMMod : public Fix {
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public:
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FixTTMMod(class LAMMPS *, int, char **);
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~FixTTMMod();
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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 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;
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int nxnodes,nynodes,nznodes;
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bigint total_nnodes;
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int ***nsum, ***nsum_all;
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double *gfactor1,*gfactor2,*ratio,**flangevin;
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double ***T_electron,***T_electron_old,***T_electron_first;
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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 gamma_p,gamma_s,v_0,v_0_sq;
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int skin_layer,surface_l,surface_r,t_surface_l,t_surface_r;
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int movsur;
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double esheat_0,esheat_1,esheat_2,esheat_3,esheat_4,C_limit,electronic_density;
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double el_th_diff,T_damp;
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double intensity,width,duration,surface_double;
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double mult_factor,ttm_dt;
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double pres_factor,free_path,ionic_density;
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double electron_temperature_min;
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el_heat_capacity_thermal_conductivity el_properties(double);
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double el_sp_heat_integral(double);
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void read_parameters(const char *);
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void read_initial_electron_temperatures(const char *);
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};
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}
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#endif
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#endif
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