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pair_gw_zbl.h
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Wed, Jun 19, 01:45

pair_gw_zbl.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.
------------------------------------------------------------------------- */
#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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