git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13037 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2015-02-04 20:59:58 +00:00
parent 8c01327158
commit 25e63c7a08
3 changed files with 960 additions and 0 deletions
--- a/src/USER-MISC/fix_ttm_mod.h
+++ b/src/USER-MISC/fix_ttm_mod.h
@ -0,0 +1,88 @@
+/* ----------------------------------------------------------------------
+   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,*fpr,*fpr_2;
+  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();
+};
+
+}
+
+#endif
+#endif