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lammps/src/QEQ/fix_qeq_slater.h
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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();
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 &);
void extract_streitz();
class PairCoulStreitz *streitz;
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Fix qeq/slater requires atom attribute q
Self-explanatory.
E: Fix qeq/slater group has no atoms
Self-explanatory.
E: Invalid param file for fix qeq/slater
Zeta value is 0.0.
E: No pair coul/streitz for fix qeq/slater
These commands must be used together.
E: Fix qeq/slater could not extract params from pair coul/streitz
This should not happen unless pair coul/streitz has been altered.
W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
This is the size of the matrix.
E: Fix qeq/slater has insufficient QEq matrix size
Occurs when number of neighbor atoms for an atom increased too much
during a run. Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
recompile.
*/
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