fix_qeq_point.h
2049fa738045lammm-master-deprecated

fix_qeq_point.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/point,FixQEqPoint)

			#else

			#ifndef LMP_FIX_QEQ_POINT_H
			#define LMP_FIX_QEQ_POINT_H

			#include "fix_qeq.h"

			namespace LAMMPS_NS {

			class FixQEqPoint : public FixQEq {
			public:
			FixQEqPoint(class LAMMPS , int, char *);
			~FixQEqPoint() {}
			void init();
			void pre_force(int);

			private:
			void init_matvec();
			void compute_H();

			};
			}
			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Fix qeq/point requires atom attribute q

			Self-explanatory.

			E: Fix qeq/point group has no atoms

			Self-explanatory.

			W: H matrix size has been exceeded: m_fill=%d H.m=%d\n

			This is the size of the matrix.

			E: Fix qeq/point 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.

			*/