137 lines
3.6 KiB
C++
137 lines
3.6 KiB
C++
/* -*- 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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#ifdef PAIR_CLASS
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PairStyle(coul/streitz,PairCoulStreitz)
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#else
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#ifndef LMP_PAIR_COUL_Streitz_H
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#define LMP_PAIR_COUL_Streitz_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairCoulStreitz : public Pair {
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public:
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PairCoulStreitz(class LAMMPS *);
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virtual ~PairCoulStreitz();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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double memory_usage();
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virtual void *extract(const char *, int &);
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protected:
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struct Param {
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double chi, eta, gamma, zeta, zcore;
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int ielement;
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};
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int nmax;
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int nelements; // # of unique elements
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char **elements; // names of unique elements
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int *elem2param; // mapping from element triplets to parameters
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int *map; // mapping from atom types to elements
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int nparams; // # of stored parameter sets
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int maxparam; // max # of parameter sets
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double precision;
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Param *params; // parameter set for an I-J-K interaction
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// Kspace parameters
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int kspacetype;
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double cut_coul, cut_coulsq;
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double **scale;
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// Wolf
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double g_wolf, woself, dwoself;
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// Ewald
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double g_ewald;
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// QEq
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double *qeq_x, *qeq_j, *qeq_g, *qeq_z, *qeq_c;
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void allocate();
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virtual void read_file(char *);
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void setup_params();
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double self(Param *, double);
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void coulomb_integral_wolf(double, double, double, double &, double &,
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double &, double &);
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void wolf_sum(double, double, double, double, double, double, double,
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double, double &, double &);
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void coulomb_integral_ewald(double, double, double, double &, double &,
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double &, double &);
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void ewald_sum(double, double, double, double, double, double, double,
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double, double &, 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: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: Pair style coul/streitz requires atom attribute q
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Self-explanatory.
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E: Pair style requires a KSpace style
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No kspace style is defined.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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E: Cannot open coul/streitz potential file %s
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The specified coul/streitz potential file cannot be opened. Check
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that the path and name are correct.
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E: Incorrect format in coul/streitz potential file
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Incorrect number of words per line in the potential file.
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E: Illegal coul/streitz parameter
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One or more of the coefficients defined in the potential file is
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invalid.
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E: Potential file has duplicate entry
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The potential file has more than one entry for the same element.
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E: Potential file is missing an entry
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The potential file does not have a needed entry.
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*/
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