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pair_tersoff_table.h
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Sat, Oct 19, 18:56
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rLAMMPS lammps
pair_tersoff_table.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: Luca Ferraro (CASPUR)
email: luca.ferraro@caspur.it
Tersoff Potential
References:
1) Tersoff, Phys. Rev. B 39, 5566 (1988)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
tersoff
/
table
,
PairTersoffTable
)
#else
#ifndef LMP_PAIR_TERSOFF_TABLE_H
#define LMP_PAIR_TERSOFF_TABLE_H
#include "pair.h"
namespace
LAMMPS_NS
{
class
PairTersoffTable
:
public
Pair
{
public:
PairTersoffTable
(
class
LAMMPS
*
);
virtual
~
PairTersoffTable
();
virtual
void
compute
(
int
,
int
);
void
settings
(
int
,
char
**
);
void
coeff
(
int
,
char
**
);
double
init_one
(
int
,
int
);
void
init_style
();
protected:
struct
Param
{
double
lam1
,
lam2
,
lam3
;
double
c
,
d
,
h
;
double
gamma
,
powerm
;
double
powern
,
beta
;
double
biga
,
bigb
,
cutoffR
,
cutoffS
;
double
cut
,
cutsq
;
int
ielement
,
jelement
,
kelement
;
int
powermint
;
};
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
void
allocate
();
void
read_file
(
char
*
);
void
setup_params
();
// pre-loop coordination functions
double
**
preGtetaFunction
,
**
preGtetaFunctionDerived
;
double
*
preCutoffFunction
,
*
preCutoffFunctionDerived
;
virtual
void
allocatePreLoops
(
void
);
virtual
void
deallocatePreLoops
(
void
);
// grids
double
minArgumentExponential
;
double
*
exponential
,
***
cutoffFunction
,
***
cutoffFunctionDerived
;
double
**
gtetaFunction
,
**
gtetaFunctionDerived
;
double
**
betaZetaPower
,
**
betaZetaPowerDerived
;
void
allocateGrids
(
void
);
void
deallocateGrids
(
void
);
};
}
#endif
#endif
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