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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef KSPACE_CLASS
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KSpaceStyle(ewald/disp,EwaldDisp)
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#else
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#ifndef LMP_EWALD_DISP_H
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#define LMP_EWALD_DISP_H
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#include "kspace.h"
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#include "math_complex.h"
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namespace LAMMPS_NS {
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#define EWALD_NORDER 6
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#define EWALD_NFUNCS 4
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#define EWALD_MAX_NSUMS 10
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#define EWALD_NSUMS {1, 1, 7, 1}
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typedef struct cvector { complex x, y, z; } cvector;
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typedef struct hvector { double x, y, z; } hvector;
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typedef struct kvector { long x, y, z; } kvector;
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class EwaldDisp : public KSpace {
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public:
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EwaldDisp(class LAMMPS *, int, char **);
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~EwaldDisp();
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void init();
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void setup();
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void compute(int, int);
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double memory_usage() {return bytes;}
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private:
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double unit[6];
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int function[EWALD_NFUNCS], first_output;
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int nkvec, nkvec_max, nevec, nevec_max,
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nbox, nfunctions, nsums, sums;
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int peratom_allocate_flag;
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int nmax;
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double bytes;
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double gsqmx,q2,b2,M2;
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double *kenergy, energy_self[EWALD_NFUNCS];
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double *kvirial, virial_self[EWALD_NFUNCS];
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double **energy_self_peratom;
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double **virial_self_peratom;
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cvector *ekr_local;
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hvector *hvec;
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kvector *kvec;
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double mumurd2e, dielectric, *B, volume;
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struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
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complex *cek_local, *cek_global;
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double rms(int, double, bigint, double, double, double);
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void reallocate();
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void allocate_peratom();
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void reallocate_atoms();
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void deallocate();
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void deallocate_peratom();
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void coefficients();
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void init_coeffs();
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void init_coeff_sums();
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void init_self();
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void init_self_peratom();
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void compute_ek();
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void compute_force();
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void compute_surface();
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void compute_energy();
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void compute_energy_peratom();
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void compute_virial();
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void compute_virial_dipole();
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void compute_virial_peratom();
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void compute_slabcorr();
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double NewtonSolve(double, double, bigint, double, double);
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double f(double, double, bigint, double, double);
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double derivf(double, double, bigint, double, double);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use EwaldDisp with 2d simulation
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This is a current restriction of this command.
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E: Cannot use nonperiodic boundaries with EwaldDisp
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For kspace style ewald/disp, all 3 dimensions must have periodic
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boundaries unless you use the kspace_modify command to define a 2d
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slab with a non-periodic z dimension.
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E: Incorrect boundaries with slab EwaldDisp
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Must have periodic x,y dimensions and non-periodic z dimension to use
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2d slab option with Ewald.
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E: KSpace style is incompatible with Pair style
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Setting a kspace style requires that a pair style with a long-range
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Coulombic or dispersion component be used.
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E: Unsupported mixing rule in kspace_style ewald/disp
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Only geometric mixing is supported.
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E: Unsupported order in kspace_style ewald/disp
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Only 1/r^6 dispersion or dipole terms are supported.
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E: Cannot (yet) use 'electron' units with dipoles
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This feature is not yet supported.
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E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles
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No atoms in system have a non-zero charge or dipole, or are LJ particles. Change
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charges/dipoles or change options of the kspace solver/pair style.
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W: System is not charge neutral, net charge = %g
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The total charge on all atoms on the system is not 0.0, which
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is not valid for the long-range Coulombic solvers.
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W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
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Self-explanatory. Choosing a different cutoff value may help.
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E: KSpace accuracy too low
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Requested accuracy must be less than 1.0.
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E: Epsilon or sigma reference not set by pair style in ewald/n
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The pair style is not providing the needed epsilon or sigma values.
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U: KSpace accuracy too large to estimate G vector
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Reduce the accuracy request or specify gwald explicitly
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via the kspace_modify command.
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*/
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef KSPACE_CLASS
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KSpaceStyle(ewald/disp,EwaldDisp)
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#else
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#ifndef LMP_EWALD_DISP_H
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#define LMP_EWALD_DISP_H
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#include "kspace.h"
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#include "math_complex.h"
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namespace LAMMPS_NS {
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#define EWALD_NORDER 6
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#define EWALD_NFUNCS 4
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#define EWALD_MAX_NSUMS 10
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#define EWALD_NSUMS {1, 1, 7, 1}
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typedef struct cvector { complex x, y, z; } cvector;
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typedef struct hvector { double x, y, z; } hvector;
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typedef struct kvector { long x, y, z; } kvector;
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class EwaldDisp : public KSpace {
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public:
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EwaldDisp(class LAMMPS *, int, char **);
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~EwaldDisp();
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void init();
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void setup();
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void compute(int, int);
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double memory_usage() {return bytes;}
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private:
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double unit[6];
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int function[EWALD_NFUNCS], first_output;
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int nkvec, nkvec_max, nevec, nevec_max,
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nbox, nfunctions, nsums, sums;
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int peratom_allocate_flag;
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int nmax;
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double bytes;
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double gsqmx,q2,b2,M2;
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double *kenergy, energy_self[EWALD_NFUNCS];
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double *kvirial, virial_self[EWALD_NFUNCS];
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double **energy_self_peratom;
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double **virial_self_peratom;
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cvector *ekr_local;
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hvector *hvec;
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kvector *kvec;
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double mumurd2e, dielectric, *B, volume;
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struct Sum { double x, x2; } sum[EWALD_MAX_NSUMS];
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complex *cek_local, *cek_global;
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double rms(int, double, bigint, double, double, double);
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void reallocate();
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void allocate_peratom();
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void reallocate_atoms();
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void deallocate();
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void deallocate_peratom();
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void coefficients();
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void init_coeffs();
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void init_coeff_sums();
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void init_self();
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void init_self_peratom();
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void compute_ek();
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void compute_force();
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void compute_surface();
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void compute_energy();
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void compute_energy_peratom();
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void compute_virial();
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void compute_virial_dipole();
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void compute_virial_peratom();
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void compute_slabcorr();
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double NewtonSolve(double, double, bigint, double, double);
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double f(double, double, bigint, double, double);
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double derivf(double, double, bigint, double, double);
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use EwaldDisp with 2d simulation
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This is a current restriction of this command.
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E: Cannot use nonperiodic boundaries with EwaldDisp
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For kspace style ewald/disp, all 3 dimensions must have periodic
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boundaries unless you use the kspace_modify command to define a 2d
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slab with a non-periodic z dimension.
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E: Incorrect boundaries with slab EwaldDisp
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Must have periodic x,y dimensions and non-periodic z dimension to use
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2d slab option with Ewald.
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E: KSpace style is incompatible with Pair style
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Setting a kspace style requires that a pair style with a long-range
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Coulombic or dispersion component be used.
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E: Unsupported mixing rule in kspace_style ewald/disp
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Only geometric mixing is supported.
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E: Unsupported order in kspace_style ewald/disp
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Only 1/r^6 dispersion or dipole terms are supported.
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E: Cannot (yet) use 'electron' units with dipoles
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This feature is not yet supported.
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E: Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles
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No atoms in system have a non-zero charge or dipole, or are LJ particles. Change
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charges/dipoles or change options of the kspace solver/pair style.
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W: System is not charge neutral, net charge = %g
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The total charge on all atoms on the system is not 0.0, which
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is not valid for the long-range Coulombic solvers.
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W: Ewald/disp Newton solver failed, using old method to estimate g_ewald
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Self-explanatory. Choosing a different cutoff value may help.
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E: KSpace accuracy too low
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Requested accuracy must be less than 1.0.
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E: Epsilon or sigma reference not set by pair style in ewald/n
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The pair style is not providing the needed epsilon or sigma values.
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U: KSpace accuracy too large to estimate G vector
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Reduce the accuracy request or specify gwald explicitly
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via the kspace_modify command.
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E: Cannot (yet) use kspace slab correction with long-range dipoles
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and non-neutral systems or per-atom energy
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This feature is not yet supported.
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*/
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