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ewald.h
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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
();
void
compute_group_group
(
int
,
int
,
int
);
protected:
int
kxmax
,
kymax
,
kzmax
;
int
kcount
,
kmax
,
kmax3d
,
kmax_created
;
double
gsqmx
,
qsum
,
qsqsum
,
q2
,
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
;
// group-group interactions
int
group_allocate_flag
;
double
*
sfacrl_A
,
*
sfacim_A
,
*
sfacrl_A_all
,
*
sfacim_A_all
;
double
*
sfacrl_B
,
*
sfacim_B
,
*
sfacrl_B_all
,
*
sfacim_B_all
;
double
rms
(
int
,
double
,
bigint
,
double
);
virtual
void
eik_dot_r
();
void
coeffs
();
virtual
void
allocate
();
void
deallocate
();
void
slabcorr
();
// group-group interactions
void
allocate_groups
();
void
deallocate_groups
();
};
}
#endif
#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: Cannot use Ewald with triclinic box
This feature is not yet supported.
E: Cannot use Ewald with 2d simulation
The kspace style ewald cannot be used in 2d simulations. You can use
2d Ewald in a 3d simulation; see the kspace_modify command.
E: Kspace style requires atom attribute q
The atom style defined does not have these attributes.
E: Cannot use nonperiodic boundaries with Ewald
For kspace style ewald, all 3 dimensions must have periodic boundaries
unless you use the kspace_modify command to define a 2d slab with a
non-periodic z dimension.
E: Incorrect boundaries with slab Ewald
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald.
E: KSpace style is incompatible with Pair style
Setting a kspace style requires that a pair style with a long-range
Coulombic component be selected.
E: Cannot use kspace solver on system with no charge
No atoms in system have a non-zero charge.
W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0, which
is not valid for Ewald or PPPM.
E: KSpace accuracy must be > 0
The kspace accuracy designated in the input must be greater than zero.
E: Cannot (yet) use Kspace slab correction with compute group/group
This option is not yet supported.
*/
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