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fix_qeq_slater.h
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Wed, Jun 5, 07:52
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Fri, Jun 7, 07:52 (1 d, 23 h)
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rLAMMPS lammps
fix_qeq_slater.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 FIX_CLASS
FixStyle(qeq/slater,FixQEqSlater)
#else
#ifndef LMP_FIX_QEQ_SLATER_H
#define LMP_FIX_QEQ_SLATER_H
#include "fix_qeq.h"
namespace LAMMPS_NS {
class FixQEqSlater : public FixQEq {
public:
FixQEqSlater(class LAMMPS *, int, char **);
~FixQEqSlater() {}
void init();
void pre_force(int);
private:
void init_matvec();
int CG(double*,double*);
void sparse_matvec(sparse_matrix*,double*,double*);
void compute_H();
double calculate_H(double, double, double, double, double &);
double calculate_H_wolf(double, double, double, double, double &);
};
}
#endif
#endif
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