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Viewing changes to src/QEQ/fix_qeq_shielded.h

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
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src/QEQ/fix_qeq_shielded.h
 
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/* -*- c++ -*- ----------------------------------------------------------
 
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   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
 
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   http://lammps.sandia.gov, Sandia National Laboratories
 
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   Steve Plimpton, sjplimp@sandia.gov
 
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   Copyright (2003) Sandia Corporation.  Under the terms of Contract
 
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   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
 
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   certain rights in this software.  This software is distributed under
 
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   the GNU General Public License.
 
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   See the README file in the top-level LAMMPS directory.
 
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------------------------------------------------------------------------- */
 
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#ifdef FIX_CLASS
 
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FixStyle(qeq/shielded,FixQEqShielded)
 
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#else
 
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#ifndef LMP_FIX_QEQ_SHIELDED_H
 
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#define LMP_FIX_QEQ_SHIELDED_H
 
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#include "fix_qeq.h"
 
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namespace LAMMPS_NS {
 
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class FixQEqShielded : public FixQEq {
 
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 public:
 
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  FixQEqShielded(class LAMMPS *, int, char **);
 
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  ~FixQEqShielded() {}
 
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  void init();
 
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  void pre_force(int);
 
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 private:
 
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  void init_shielding();
 
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  void init_matvec();
 
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  void compute_H();
 
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  double calculate_H(double,double);
 
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};
 
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}
 
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#endif
 
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#endif