135 lines
3.3 KiB
C++
135 lines
3.3 KiB
C++
/* -*- 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,Ewald)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_EWALD_H
|
|
#define LMP_EWALD_H
|
|
|
|
#include "kspace.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class Ewald : public KSpace {
|
|
public:
|
|
Ewald(class LAMMPS *);
|
|
virtual ~Ewald();
|
|
void init();
|
|
void setup();
|
|
virtual void settings(int, char **);
|
|
virtual void compute(int, int);
|
|
double memory_usage();
|
|
|
|
void compute_group_group(int, int, int);
|
|
|
|
protected:
|
|
int kxmax,kymax,kzmax;
|
|
int kcount,kmax,kmax3d,kmax_created;
|
|
double gsqmx,volume;
|
|
int nmax;
|
|
|
|
double unitk[3];
|
|
int *kxvecs,*kyvecs,*kzvecs;
|
|
int kxmax_orig,kymax_orig,kzmax_orig;
|
|
double *ug;
|
|
double **eg,**vg;
|
|
double **ek;
|
|
double *sfacrl,*sfacim,*sfacrl_all,*sfacim_all;
|
|
double ***cs,***sn;
|
|
|
|
// group-group interactions
|
|
|
|
int group_allocate_flag;
|
|
double *sfacrl_A,*sfacim_A,*sfacrl_A_all,*sfacim_A_all;
|
|
double *sfacrl_B,*sfacim_B,*sfacrl_B_all,*sfacim_B_all;
|
|
|
|
double rms(int, double, bigint, double);
|
|
virtual void eik_dot_r();
|
|
void coeffs();
|
|
virtual void allocate();
|
|
void deallocate();
|
|
void slabcorr();
|
|
|
|
// triclinic
|
|
|
|
int triclinic;
|
|
void eik_dot_r_triclinic();
|
|
void coeffs_triclinic();
|
|
|
|
// group-group interactions
|
|
|
|
void slabcorr_groups(int,int,int);
|
|
void allocate_groups();
|
|
void deallocate_groups();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#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: Cannot use Ewald with 2d simulation
|
|
|
|
The kspace style ewald cannot be used in 2d simulations. You can use
|
|
2d Ewald in a 3d simulation; see the kspace_modify command.
|
|
|
|
E: Kspace style requires atom attribute q
|
|
|
|
The atom style defined does not have these attributes.
|
|
|
|
E: Cannot use non-periodic boundaries with Ewald
|
|
|
|
For kspace style ewald, all 3 dimensions must have periodic boundaries
|
|
unless you use the kspace_modify command to define a 2d slab with a
|
|
non-periodic z dimension.
|
|
|
|
E: Incorrect boundaries with slab Ewald
|
|
|
|
Must have periodic x,y dimensions and non-periodic z dimension to use
|
|
2d slab option with Ewald.
|
|
|
|
E: Cannot (yet) use Ewald with triclinic box and slab correction
|
|
|
|
This feature is not yet supported.
|
|
|
|
E: KSpace style is incompatible with Pair style
|
|
|
|
Setting a kspace style requires that a pair style with matching
|
|
long-range Coulombic or dispersion components be used.
|
|
|
|
E: KSpace accuracy must be > 0
|
|
|
|
The kspace accuracy designated in the input must be greater than zero.
|
|
|
|
E: Must use 'kspace_modify gewald' for uncharged system
|
|
|
|
UNDOCUMENTED
|
|
|
|
E: Cannot (yet) use K-space slab correction with compute group/group for triclinic systems
|
|
|
|
This option is not yet supported.
|
|
|
|
*/
|