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fix_qeq_shielded.h
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Thu, Jun 27, 13:47

fix_qeq_shielded.h

/* -*- 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 FIX_CLASS
FixStyle(qeq/shielded,FixQEqShielded)
#else
#ifndef LMP_FIX_QEQ_SHIELDED_H
#define LMP_FIX_QEQ_SHIELDED_H
#include "fix_qeq.h"
namespace LAMMPS_NS {
class FixQEqShielded : public FixQEq {
public:
FixQEqShielded(class LAMMPS *, int, char **);
~FixQEqShielded() {}
void init();
void pre_force(int);
private:
void init_shielding();
void init_matvec();
void compute_H();
double calculate_H(double,double);
};
}
#endif
#endif

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