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compute_ke_eff.cpp
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Created
Thu, Sep 5, 19:52
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text/x-c
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Sat, Sep 7, 19:52 (1 d, 23 h)
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rLAMMPS lammps
compute_ke_eff.cpp
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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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Andres Jaramillo-Botero
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "compute_ke_eff.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeKEEff
::
ComputeKEEff
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal compute ke/eff command"
);
scalar_flag
=
1
;
extscalar
=
1
;
// error check
if
(
!
atom
->
electron_flag
)
error
->
all
(
FLERR
,
"Compute ke/eff requires atom style electron"
);
}
/* ---------------------------------------------------------------------- */
void
ComputeKEEff
::
init
()
{
pfactor
=
0.5
*
force
->
mvv2e
;
}
/* ---------------------------------------------------------------------- */
double
ComputeKEEff
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
double
**
v
=
atom
->
v
;
double
*
ervel
=
atom
->
ervel
;
double
*
mass
=
atom
->
mass
;
int
*
spin
=
atom
->
spin
;
int
*
mask
=
atom
->
mask
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
mefactor
=
domain
->
dimension
/
4.0
;
double
ke
=
0.0
;
if
(
mass
)
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
ke
+=
mass
[
type
[
i
]]
*
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
]);
if
(
fabs
(
spin
[
i
])
==
1
)
ke
+=
mefactor
*
mass
[
type
[
i
]]
*
ervel
[
i
]
*
ervel
[
i
];
}
}
MPI_Allreduce
(
&
ke
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
scalar
*=
pfactor
;
return
scalar
;
}
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