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atom_vec_wavepacket.h
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Created
Sat, Jun 22, 13:40
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3 KB
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text/x-c++
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Mon, Jun 24, 13:40 (2 d)
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blob
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rLAMMPS lammps
atom_vec_wavepacket.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 author: Ilya Valuev (JIHT RAS)
------------------------------------------------------------------------- */
#ifdef ATOM_CLASS
AtomStyle
(
wavepacket
,
AtomVecWavepacket
)
#else
#ifndef LMP_ATOM_VEC_WAVEPACKET_H
#define LMP_ATOM_VEC_WAVEPACKET_H
#include "atom_vec.h"
namespace
LAMMPS_NS
{
class
AtomVecWavepacket
:
public
AtomVec
{
public:
AtomVecWavepacket
(
class
LAMMPS
*
);
~
AtomVecWavepacket
()
{}
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
;
///\en spin: -1 or 1 for electron, 0 for ion (compatible with eff)
int
*
spin
;
///\en charge: must be specified in the corresponding units (-1 for electron in real units, eff compatible)
double
*
q
;
///\en width of the wavepacket (compatible with eff)
double
*
eradius
;
///\en width velocity for the wavepacket (compatible with eff)
double
*
ervel
;
///\en (generalized) force on width (compatible with eff)
double
*
erforce
;
// AWPMD- specific:
///\en electron tag: must be the same for the WPs belonging to the same electron
int
*
etag
;
///\en wavepacket split coefficients: cre, cim, size is 2*N
double
*
cs
;
///\en force on wavepacket split coefficients: re, im, size is 2*N
double
*
csforce
;
///\en (generalized) force on velocity, size is 3*N
double
*
vforce
;
///\en (generalized) force on radius velocity, size is N
double
*
ervelforce
;
};
}
#endif
#endif
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