ewald_omp.h
8366490d0138lammm-master-deprecated

ewald_omp.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 KSPACE_CLASS

			KSpaceStyle(ewald/omp,EwaldOMP)

			#else

			#ifndef LMP_EWALD_OMP_H
			#define LMP_EWALD_OMP_H

			#include "kspace.h"

			namespace LAMMPS_NS {

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

			private:
			double PI;
			double precision;
			int kcount,kmax,kmax3d,kmax_created;
			double qqrd2e;
			double gsqmx,qsum,qsqsum,volume;
			int nmax,num_charged;

			double unitk[3];
			int kxvecs,kyvecs,*kzvecs;
			int *is_charged;
			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
			#endif