lammps-sys 0.6.0

/* -*- 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.
------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
   Contributing authors: Shen,Yuan, Qi,Tingting, and Reed,Evan
   Implementation of the Multi-Scale Shock Method with quantum nuclear effects
------------------------------------------------------------------------- */

#ifdef FIX_CLASS

FixStyle(qbmsst,FixQBMSST)

#else

#ifndef FIX_QBMSST_H
#define FIX_QBMSST_H

#include "fix.h"

namespace LAMMPS_NS {

class FixQBMSST : public Fix {
 public:
  FixQBMSST(class LAMMPS *, int, char **);
  ~FixQBMSST();
  int setmask();
  void init();
  void setup(int);
  void initial_integrate(int);
  void final_integrate();
  double compute_scalar();
  double compute_vector(int);
  void write_restart(FILE *);
  void restart(char *);
  int modify_param(int, char **);
  double memory_usage();
  void grow_arrays(int);
  void copy_arrays(int, int, int);
  int pack_exchange(int, double *);
  int unpack_exchange(int, double *);

 private:
  // msst parameters
  int direction;                                                  // Direction of shock
  double velocity;                                                // Velocity of the shock
  double qmass;                                                   // Effective cell mass
  double mu;                                                      // Effective cell viscosity
  double e0;                                                      // Initial energy
  double v0;                                                      // Initial volume
  double p0;                                                      // Initial pressure
  int p0_set;                                                     // Is pressure set
  int v0_set;                                                     // Is volume set
  int e0_set;                                                     // Is energy set
  double tscale;                                                  // Converts thermal energy to compressive strain ke at simulation start
  char *id_temp,*id_press, *id_pe;                                // Strings with identifiers of created computes.
  int tflag,pflag,vsflag,peflag;                                  // Flags to keep track of computes that were created.
  double dtv;                                                     // update->dt
  double dtf;                                                     // Full step size
  double dthalf;                                                  // half step size
  bigint ntotal;                                                  // atom->natoms
  double boltz,nktv2p, mvv2e;                                     // Boltzmann factor and unit conversions
  class Compute *temperature;                                     // Computes created to evaluate
  class Compute *pressure;                                        // thermodynamic quantities.
  class Compute *pe;
  double **old_velocity;                                          // Saved velocities.
  int atoms_allocated;                                            // size of old_velocity
  double dilation[3];
  double omega[3];                                                // Time derivative of the volume.
  double total_mass;                                              // Mass of the computational cell
  int kspace_flag;                                                // 1 if KSpace invoked, 0 if not
  int nrigid;                                                     // number of rigid fixes
  int *rfix;                                                      // indices of rigid fixes
  double p_current[3];                                            // pressure
  double velocity_sum;                                            // Sum of the velocities squared.
  double lagrangian_position;                                     // Lagrangian location of computational cell

  // qbmsst parameters
  double t_period, fric_coef;                                     // friction coefficient
  int seed;                                                       // seed for the random number generator
  double f_max;                                                   // frequency cutoff
  int N_f;                                                        // number of frequency grid
  double eta;                                                     // coupling coefficient between shock and the qtb
  int beta;                                                       // average beta steps before updating the qtb temperature
  double t_init;                                                  // initial qtb temperature
  int qtb_set;                                                    // 1 if its a restarting qbmsst, 0 if not
  int counter_l, counter_mu;                                      // counter l and mu
  double t_current;                                               // qtb temperature
  double h_timestep;                                              // time step to update the random forces
  int alpha;                                                      // number of time steps to update the random forces
  class RanMars *random;                                          // random number generator
  double *gfactor;                                                // factors of random forces
  double *omega_H,*time_H;                                        // H gives the desired power spectrum
  double **random_array_0, **random_array_1, **random_array_2;    // random number arrays give independence between atoms and directions
  double **fran;                                                  // random forces
  double old_eavg;                                                // average previous energies

  // functions
  void couple();
  void remap(int);
  void check_alloc(int n);
  double compute_etotal();
  double compute_egrand();
  double compute_vol();
  double compute_vsum();
  double compute_hugoniot();
  double compute_rayleigh();
  double compute_lagrangian_speed();
  double compute_lagrangian_position();
};

}

#endif
#endif