ewald.h
No OneTemporary
Actions

Subscribers

None

File Metadata

	/* ----------------------------------------------------------------------
	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 KSPACE_CLASS

	KSpaceStyle(ewald,Ewald)

	#else

	#ifndef LMP_EWALD_H
	#define LMP_EWALD_H

	#include "kspace.h"

	namespace LAMMPS_NS {

	class Ewald : public KSpace {
	public:
	Ewald(class LAMMPS , int, char *);
	virtual ~Ewald();
	void init();
	void setup();
	virtual void compute(int, int);
	double memory_usage();

	protected:
	double precision;
	int kcount,kmax,kmax3d,kmax_created;
	double gsqmx,qsum,qsqsum,volume;
	int nmax;

	double unitk[3];
	int kxvecs,kyvecs,*kzvecs;
	double *ug;
	double eg,vg;
	double **ek;
	double sfacrl,sfacim,sfacrl_all,sfacim_all;
	double *cs,*sn;

	virtual void eik_dot_r();
	void coeffs();
	virtual void allocate();
	void deallocate();
	void slabcorr(int);
	};

	}

	#endif
	#endif