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lammps/src/QEQ/fix_qeq.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.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_QEQ_H
#define LMP_FIX_QEQ_H
#include "fix.h"
#define EV_TO_KCAL_PER_MOL 14.4
#define DANGER_ZONE 0.90
#define MIN_CAP 50
#define SAFE_ZONE 1.2
#define MIN_NBRS 100
namespace LAMMPS_NS {
class FixQEq : public Fix {
public:
FixQEq(class LAMMPS *, int, char **);
~FixQEq();
int setmask();
void init_list(int,class NeighList *);
void setup_pre_force(int);
void setup_pre_force_respa(int, int);
void pre_force_respa(int, int, int);
void min_setup_pre_force(int);
void min_pre_force(int);
// derived child classes must provide these functions
virtual void init() = 0;
virtual void pre_force(int) = 0;
virtual int pack_forward_comm(int, int *, double *, int, int *);
virtual void unpack_forward_comm(int, int, double *);
virtual int pack_reverse_comm(int, int, double *);
virtual void unpack_reverse_comm(int, int *, double *);
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
double memory_usage();
protected:
int nevery;
int nlocal, nall, m_fill;
int n_cap, nmax, m_cap;
int pack_flag;
int nlevels_respa;
class NeighList *list;
int matvecs;
double qeq_time;
double swa, swb; // lower/upper Taper cutoff radius
double Tap[8]; // Taper function
double tolerance; // tolerance for the norm of the rel residual in CG
int maxiter; // maximum number of QEq iterations
double cutoff, cutoff_sq; // neighbor cutoff
double *chi,*eta,*gamma,*zeta,*zcore; // qeq parameters
double *chizj;
double **shld;
int streitz_flag;
bigint ngroup;
// fictitious charges
double *s, *t;
double **s_hist, **t_hist;
int nprev;
typedef struct{
int n, m;
int *firstnbr;
int *numnbrs;
int *jlist;
double *val;
} sparse_matrix;
sparse_matrix H;
double *Hdia_inv;
double *b_s, *b_t;
double *p, *q, *r, *d;
// streitz-mintmire
double alpha;
// damped dynamics
double *qf, *q1, *q2, qdamp, qstep;
// fire
double *qv;
void calculate_Q();
double parallel_norm(double*, int);
double parallel_dot(double*, double*, int);
double parallel_vector_acc(double*, int);
void vector_sum(double *, double, double *, double, double *,int);
void vector_add(double *, double, double *, int);
void init_storage();
void read_file(char*);
void allocate_storage();
void deallocate_storage();
void reallocate_storage();
void allocate_matrix();
void deallocate_matrix();
void reallocate_matrix();
virtual int CG(double *, double *);
virtual void sparse_matvec(sparse_matrix *, double *,double *);
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: QEQ with 'newton pair off' not supported
See the newton command. This is a restriction to use the QEQ fixes.
W: Fix qeq CG convergence failed (%g) after %d iterations at %ld step
Self-explanatory.
E: Cannot open fix qeq parameter file %s
The specified file cannot be opened. Check that the path and name are
correct.
E: Invalid fix qeq parameter file
Element index > number of atom types.
*/
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