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ewald.h
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Created
Tue, Oct 8, 03:01
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1 KB
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text/x-c
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Thu, Oct 10, 03:01 (2 d)
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rLAMMPS lammps
ewald.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 KSPACE_CLASS
KSpaceStyle
(
ewald
,
Ewald
)
#else
#ifndef LMP_EWALD_H
#define LMP_EWALD_H
#include "kspace.h"
namespace
LAMMPS_NS
{
class
Ewald
:
public
KSpace
{
public:
Ewald
(
class
LAMMPS
*
,
int
,
char
**
);
virtual
~
Ewald
();
void
init
();
void
setup
();
virtual
void
compute
(
int
,
int
);
double
memory_usage
();
protected:
double
precision
;
int
kcount
,
kmax
,
kmax3d
,
kmax_created
;
double
gsqmx
,
qsum
,
qsqsum
,
volume
;
int
nmax
;
double
unitk
[
3
];
int
*
kxvecs
,
*
kyvecs
,
*
kzvecs
;
double
*
ug
;
double
**
eg
,
**
vg
;
double
**
ek
;
double
*
sfacrl
,
*
sfacim
,
*
sfacrl_all
,
*
sfacim_all
;
double
***
cs
,
***
sn
;
virtual
void
eik_dot_r
();
void
coeffs
();
virtual
void
allocate
();
void
deallocate
();
void
slabcorr
(
int
);
};
}
#endif
#endif
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