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pair_vashishta.h
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Sat, Sep 14, 13:20
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rLAMMPS lammps
pair_vashishta.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 PAIR_CLASS
PairStyle
(
vashishta
,
PairVashishta
)
#else
#ifndef LMP_PAIR_Vashishta_H
#define LMP_PAIR_Vashishta_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairVashishta
:
public
Pair
{
public:
PairVashishta
(
class
LAMMPS
*
);
virtual
~
PairVashishta
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
virtual
double
init_one
(
int
,
int
);
virtual
void
init_style
();
protected:
struct
Param
{
double
bigb
,
gamma
,
r0
,
bigc
,
costheta
;
double
bigh
,
eta
,
zi
,
zj
;
double
lambda1
,
bigd
,
mbigd
,
lambda4
,
bigw
,
cut
;
double
lam1inv
,
lam4inv
,
zizj
,
heta
,
big2b
,
big6w
;
double
rcinv
,
rc2inv
,
rc4inv
,
rc6inv
,
rceta
;
double
cutsq2
,
cutsq
;
double
lam1rc
,
lam4rc
,
vrcc2
,
vrcc3
,
vrc
,
dvrc
,
c0
;
int
ielement
,
jelement
,
kelement
;
};
double
cutmax
;
// max cutoff for all elements
int
nelements
;
// # of unique elements
char
**
elements
;
// names of unique elements
int
***
elem2param
;
// mapping from element triplets to parameters
int
*
map
;
// mapping from atom types to elements
int
nparams
;
// # of stored parameter sets
int
maxparam
;
// max # of parameter sets
Param
*
params
;
// parameter set for an I-J-K interaction
virtual
void
allocate
();
void
read_file
(
char
*
);
void
setup
();
void
twobody
(
Param
*
,
double
,
double
&
,
int
,
double
&
);
void
threebody
(
Param
*
,
Param
*
,
Param
*
,
double
,
double
,
double
*
,
double
*
,
double
*
,
double
*
,
int
,
double
&
);
};
}
#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: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: Pair style Vashishta requires atom IDs
This is a requirement to use the Vashishta potential.
E: Pair style Vashishta requires newton pair on
See the newton command. This is a restriction to use the Vashishta
potential.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
E: Cannot open Vashishta potential file %s
The specified Vashishta potential file cannot be opened. Check that the path
and name are correct.
E: Incorrect format in Vashishta potential file
Incorrect number of words per line in the potential file.
E: Illegal Vashishta parameter
One or more of the coefficients defined in the potential file is
invalid.
E: Potential file has duplicate entry
The potential file for a Vashishta or Tersoff potential has more than
one entry for the same 3 ordered elements.
E: Potential file is missing an entry
The potential file for a Vashishta or Tersoff potential does not have a
needed entry.
*/
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