70 lines
1.8 KiB
C++
70 lines
1.8 KiB
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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifndef LMP_KSPACE_H
|
|
#define LMP_KSPACE_H
|
|
|
|
#include "pointers.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class KSpace : protected Pointers {
|
|
friend class ThrOMP;
|
|
public:
|
|
double energy;
|
|
double virial[6];
|
|
double g_ewald;
|
|
int nx_pppm,ny_pppm,nz_pppm;
|
|
|
|
KSpace(class LAMMPS *, int, char **);
|
|
virtual ~KSpace() {}
|
|
void modify_params(int, char **);
|
|
void *extract(const char *);
|
|
|
|
virtual void init() = 0;
|
|
virtual void setup() = 0;
|
|
virtual void compute(int, int) = 0;
|
|
virtual void timing(int, double &, double &) {}
|
|
virtual double memory_usage() {return 0.0;}
|
|
|
|
protected:
|
|
double slab_volfactor;
|
|
int gridflag,gewaldflag;
|
|
int order;
|
|
int slabflag;
|
|
double scale;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
E: Illegal ... command
|
|
|
|
Self-explanatory. Check the input script syntax and compare to the
|
|
documentation for the command. You can use -echo screen as a
|
|
command-line option when running LAMMPS to see the offending line.
|
|
|
|
E: Bad kspace_modify slab parameter
|
|
|
|
Kspace_modify value for the slab/volume keyword must be >= 2.0.
|
|
|
|
W: Kspace_modify slab param < 2.0 may cause unphysical behavior
|
|
|
|
The kspace_modify slab parameter should be larger to insure periodic
|
|
grids padded with empty space do not overlap.
|
|
|
|
*/
|