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fix_qeq_shielded.h
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Fri, Jun 28, 20:06

fix_qeq_shielded.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/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
/* ERROR/WARNING messages:
E: Fix qeq/shielded requires atom attribute q
Self-explanatory.
E: Fix qeq/shielded group has no atoms
Self-explanatory.
E: Invalid param file for fix qeq/shielded
Invalid value of gamma.
W: Fix qeq has non-zero lower Taper radius cutoff
Absolute value must be <= 0.01.
E: Fix qeq has negative upper Taper radius cutoff
Self-explanatory.
W: Fix qeq has very low Taper radius cutoff
Value should typically be >= 5.0.
W: H matrix size has been exceeded: m_fill=%d H.m=%d\n
This is the size of the matrix.
E: Fix qeq/shielded 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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