ewald.h
222c95507e0clammm-master-deprecated

ewald.h
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			www.cs.sandia.gov/~sjplimp/lammps.html
			Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories

			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.
			------------------------------------------------------------------------- */

			#ifndef EWALD_H
			#define EWALD_H

			#include "kspace.h"

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

			private:
			double PI;
			double precision;
			int kcount,kmax,kmax3d,kmax_created;
			double qqrd2e;
			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;

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

			#endif