Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F91462067
atom_vec_electron.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Nov 11, 08:52
Size
2 KB
Mime Type
text/x-c
Expires
Wed, Nov 13, 08:52 (2 d)
Engine
blob
Format
Raw Data
Handle
22200409
Attached To
rLAMMPS lammps
atom_vec_electron.h
View Options
/* -*- 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.
------------------------------------------------------------------------- */
#ifdef ATOM_CLASS
AtomStyle
(
electron
,
AtomVecElectron
)
#else
#ifndef LMP_ATOM_VEC_ELECTRON_H
#define LMP_ATOM_VEC_ELECTRON_H
#include "atom_vec.h"
namespace
LAMMPS_NS
{
class
AtomVecElectron
:
public
AtomVec
{
public:
AtomVecElectron
(
class
LAMMPS
*
);
~
AtomVecElectron
()
{}
void
grow
(
int
);
void
grow_reset
();
void
copy
(
int
,
int
,
int
);
void
force_clear
(
int
,
size_t
);
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_comm_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_comm_hybrid
(
int
,
int
*
,
double
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
void
unpack_comm_vel
(
int
,
int
,
double
*
);
int
unpack_comm_hybrid
(
int
,
int
,
double
*
);
int
pack_reverse
(
int
,
int
,
double
*
);
int
pack_reverse_hybrid
(
int
,
int
,
double
*
);
void
unpack_reverse
(
int
,
int
*
,
double
*
);
int
unpack_reverse_hybrid
(
int
,
int
*
,
double
*
);
int
pack_border
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_hybrid
(
int
,
int
*
,
double
*
);
void
unpack_border
(
int
,
int
,
double
*
);
void
unpack_border_vel
(
int
,
int
,
double
*
);
int
unpack_border_hybrid
(
int
,
int
,
double
*
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
double
*
);
int
size_restart
();
int
pack_restart
(
int
,
double
*
);
int
unpack_restart
(
double
*
);
void
create_atom
(
int
,
double
*
);
void
data_atom
(
double
*
,
imageint
,
char
**
);
int
data_atom_hybrid
(
int
,
char
**
);
void
data_vel
(
int
,
char
**
);
int
data_vel_hybrid
(
int
,
char
**
);
void
pack_data
(
double
**
);
int
pack_data_hybrid
(
int
,
double
*
);
void
write_data
(
FILE
*
,
int
,
double
**
);
int
write_data_hybrid
(
FILE
*
,
double
*
);
void
pack_vel
(
double
**
);
int
pack_vel_hybrid
(
int
,
double
*
);
void
write_vel
(
FILE
*
,
int
,
double
**
);
int
write_vel_hybrid
(
FILE
*
,
double
*
);
int
property_atom
(
char
*
);
void
pack_property_atom
(
int
,
double
*
,
int
,
int
);
bigint
memory_usage
();
private:
tagint
*
tag
;
int
*
type
,
*
mask
;
imageint
*
image
;
double
**
x
,
**
v
,
**
f
;
int
*
spin
;
double
*
q
,
*
eradius
,
*
ervel
,
*
erforce
;
};
}
#endif
#endif
Event Timeline
Log In to Comment