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lammps/src/USER-QTB/fix_qtb.h
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fix_qtb.h
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Shen,Yuan, Qi,Tingting, and Reed,Evan
Implementation of the colored thermostat for quantum nuclear effects
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(qtb,FixQTB)
#else
#ifndef LMP_FIX_QTB_H
#define LMP_FIX_QTB_H
#include "fix.h"
namespace LAMMPS_NS {
class FixQTB : public Fix {
public:
FixQTB(class LAMMPS *, int, char **);
virtual ~FixQTB();
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
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:
// qtb parameters
int counter_mu; // counter l and mu
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 t_target; // target qtb temperature
char *id_temp;
class Compute *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 *gfactor1,*gfactor3; // factors of frictions and 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
int nlevels_respa;
double **fran, fsum[3], fsumall[3]; // random forces and their sums
};
}
#endif
#endif
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