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fix_qeq.h
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rLAMMPS lammps
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_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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