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lammps/src/KSPACE/ewald_disp.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/disp,EwaldDisp)
#else
#ifndef LMP_EWALD_DISP_H
#define LMP_EWALD_DISP_H
#include "kspace.h"
#include "math_complex.h"
namespace LAMMPS_NS {
#define EWALD_NORDER 6
#define EWALD_NFUNCS 4
#define EWALD_MAX_NSUMS 10
#define EWALD_NSUMS {1, 1, 7, 1}
typedef struct cvector { complex x, y, z; } cvector;
typedef struct hvector { double x, y, z; } hvector;
typedef struct kvector { long x, y, z; } kvector;
class EwaldDisp : public KSpace {
public:
EwaldDisp(class LAMMPS *, int, char **);
~EwaldDisp();
void init();
void setup();
void compute(int, int);
double memory_usage() {return bytes;}
private:
double unit[6];
int function[EWALD_NFUNCS], first_output;
int nkvec, nkvec_max, nevec, nevec_max,
nbox, nfunctions, nsums, sums;
int peratom_allocate_flag;
int nmax;
double bytes;
double gsqmx,q2,b2,M2;
double *kenergy, energy_self[EWALD_NFUNCS];
double *kvirial, virial_self[EWALD_NFUNCS];
double **energy_self_peratom;
double **virial_self_peratom;
cvector *ekr_local;
hvector *hvec;
kvector *kvec;
double mumurd2e, dielectric, *B, volume;
struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
complex *cek_local, *cek_global;
double rms(int, double, bigint, double, double, double);
void reallocate();
void allocate_peratom();
void reallocate_atoms();
void deallocate();
void deallocate_peratom();
void coefficients();
void init_coeffs();
void init_coeff_sums();
void init_self();
void init_self_peratom();
void compute_ek();
void compute_force();
void compute_surface();
void compute_energy();
void compute_energy_peratom();
void compute_virial();
void compute_virial_dipole();
void compute_virial_peratom();
void compute_slabcorr();
double NewtonSolve(double, double, bigint, double, double);
double f(double, double, bigint, double, double);
double derivf(double, double, bigint, double, double);
};
}
#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 EwaldDisp with 2d simulation
This is a current restriction of this command.
E: Cannot use nonperiodic boundaries with EwaldDisp
For kspace style ewald/disp, 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 EwaldDisp
Must have periodic x,y dimensions and non-periodic z dimension to use
2d slab option with Ewald.
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: Unsupported mixing rule in kspace_style ewald/disp
Only geometric mixing is supported.
E: Unsupported order in kspace_style ewald/disp
Only 1/r^6 dispersion or dipole terms are supported.
E: Cannot (yet) use 'electron' units with dipoles
This feature is not yet supported.
E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles
No atoms in system have a non-zero charge or dipole, or are LJ
particles. Change charges/dipoles or change options of the kspace
solver/pair style.
W: System is not charge neutral, net charge = %g
The total charge on all atoms on the system is not 0.0.
For some KSpace solvers this is only a warning.
W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
Self-explanatory. Choosing a different cutoff value may help.
E: KSpace accuracy too low
Requested accuracy must be less than 1.0.
E: Epsilon or sigma reference not set by pair style in ewald/n
The pair style is not providing the needed epsilon or sigma values.
E: Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy
This feature is not yet supported.
*/
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