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lammps/src/USER-QTB/fix_qbmsst.h
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fix_qbmsst.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 bewteen 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
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