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pair_gw_zbl.h
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Tue, Sep 3, 07:10
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rLAMMPS lammps
pair_gw_zbl.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
(
GW
/
zbl
,
PairGWZBL
)
#else
#ifndef LMP_PAIR_GW_ZBL_H
#define LMP_PAIR_GW_ZBL_H
#include "pair_gw.h"
namespace
LAMMPS_NS
{
class
PairGWZBL
:
public
PairGW
{
public:
PairGWZBL
(
class
LAMMPS
*
);
~
PairGWZBL
()
{}
private:
double
global_a_0
;
// Bohr radius for Coulomb repulsion
double
global_epsilon_0
;
// permittivity of vacuum for Coulomb repulsion
double
global_e
;
// proton charge (negative of electron charge)
void
read_file
(
char
*
);
void
repulsive
(
Param
*
,
double
,
double
&
,
int
,
double
&
);
double
gw_fa
(
double
,
Param
*
);
double
gw_fa_d
(
double
,
Param
*
);
double
F_fermi
(
double
,
Param
*
);
double
F_fermi_d
(
double
,
Param
*
);
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Pair GW/zbl requires metal or real units
This is a current restriction of this pair potential.
E: Cannot open GW potential file %s
The specified GW potential file cannot be opened. Check that the
path and name are correct.
E: Incorrect format in GW potential file
Incorrect number of words per line in the potential file.
E: Illegal GW parameter
One or more of the coefficients defined in the potential file is
invalid.
*/
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