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fix_qeq_reax.h
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Fri, Sep 27, 03:46
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rLAMMPS lammps
fix_qeq_reax.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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle
(
qeq
/
reax
,
FixQEqReax
)
#else
#ifndef LMP_FIX_QEQ_REAX_H
#define LMP_FIX_QEQ_REAX_H
#include "fix.h"
namespace
LAMMPS_NS
{
class
FixQEqReax
:
public
Fix
{
public:
FixQEqReax
(
class
LAMMPS
*
,
int
,
char
**
);
~
FixQEqReax
();
int
setmask
();
void
init
();
void
init_list
(
int
,
class
NeighList
*
);
void
init_storage
();
void
setup_pre_force
(
int
);
void
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
);
int
matvecs
;
double
qeq_time
;
private:
int
nevery
,
reaxflag
;
int
n
,
N
,
m_fill
;
int
n_cap
,
nmax
,
m_cap
;
int
pack_flag
;
int
nlevels_respa
;
class
NeighList
*
list
;
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
double
*
chi
,
*
eta
,
*
gamma
;
// qeq parameters
double
**
shld
;
// 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
*
b_prc
,
*
b_prm
;
//CG storage
double
*
p
,
*
q
,
*
r
,
*
d
;
//GMRES storage
//double *g,*y;
//double **v;
//double **h;
//double *hc, *hs;
void
pertype_parameters
(
char
*
);
void
init_shielding
();
void
init_taper
();
void
allocate_storage
();
void
deallocate_storage
();
void
reallocate_storage
();
void
allocate_matrix
();
void
deallocate_matrix
();
void
reallocate_matrix
();
void
init_matvec
();
void
init_H
();
void
compute_H
();
double
calculate_H
(
double
,
double
);
void
calculate_Q
();
int
CG
(
double
*
,
double
*
);
//int GMRES(double*,double*);
void
sparse_matvec
(
sparse_matrix
*
,
double
*
,
double
*
);
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
int
pack_reverse_comm
(
int
,
int
,
double
*
);
void
unpack_reverse_comm
(
int
,
int
*
,
double
*
);
double
memory_usage
();
void
grow_arrays
(
int
);
void
copy_arrays
(
int
,
int
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
int
,
double
*
);
double
parallel_norm
(
double
*
,
int
);
double
parallel_dot
(
double
*
,
double
*
,
int
);
double
parallel_vector_acc
(
double
*
,
int
);
double
norm
(
double
*
,
int
);
void
vector_sum
(
double
*
,
double
,
double
*
,
double
,
double
*
,
int
);
void
vector_scale
(
double
*
,
double
,
double
*
,
int
);
double
dot
(
double
*
,
double
*
,
int
);
void
vector_add
(
double
*
,
double
,
double
*
,
int
);
};
}
#endif
#endif
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