86 lines
2.6 KiB
C++
86 lines
2.6 KiB
C++
/* ----------------------------------------------------------------------
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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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#ifndef LMP_KSPACE_H
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#define LMP_KSPACE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class KSpace : protected Pointers {
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friend class ThrOMP;
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public:
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double energy; // accumulated energy
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double virial[6]; // accumlated virial
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double *eatom,**vatom; // accumulated per-atom energy/virial
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double g_ewald;
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int nx_pppm,ny_pppm,nz_pppm;
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KSpace(class LAMMPS *, int, char **);
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virtual ~KSpace();
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void modify_params(int, char **);
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void *extract(const char *);
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virtual void init() = 0;
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virtual void setup() = 0;
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virtual void compute(int, int) = 0;
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virtual void timing(int, double &, double &) {}
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virtual double memory_usage() {return 0.0;}
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protected:
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int gridflag,gewaldflag;
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int order;
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int slabflag;
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double scale;
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double slab_volfactor;
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double accuracy; // accuracy of KSpace solver (force units)
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double accuracy_absolute; // user-specifed accuracy in force units
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double accuracy_relative; // user-specified dimensionless accuracy
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// accurary = acc_rel * two_charge_force
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double two_charge_force; // force in user units of two point
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// charges separated by 1 Angstrom
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int evflag,evflag_atom;
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int eflag_either,eflag_global,eflag_atom;
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int vflag_either,vflag_global,vflag_atom;
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int maxeatom,maxvatom;
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void ev_setup(int, int);
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};
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}
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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: Bad kspace_modify slab parameter
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Kspace_modify value for the slab/volume keyword must be >= 2.0.
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W: Kspace_modify slab param < 2.0 may cause unphysical behavior
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The kspace_modify slab parameter should be larger to insure periodic
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grids padded with empty space do not overlap.
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*/
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