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 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