1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifdef PAIR_CLASS
15 // clang-format off
16 PairStyle(lebedeva/z,PairLebedevaZ);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_PAIR_LEBEDEVA_Z_H
21 #define LMP_PAIR_LEBEDEVA_Z_H
22 
23 #include "pair.h"
24 
25 namespace LAMMPS_NS {
26 
27 class PairLebedevaZ : public Pair {
28  public:
29   PairLebedevaZ(class LAMMPS *);
30   virtual ~PairLebedevaZ();
31 
32   virtual void compute(int, int);
33   void settings(int, char **);
34   void coeff(int, char **);
35   void init_style();
36   double init_one(int, int);
37 
38   static constexpr int NPARAMS_PER_LINE = 12;
39 
40  protected:
41   struct Param {
42     double z0, A, B, C, alpha, D1, D2, lambda1, lambda2, S;
43     double z02, z06;
44     int ielement, jelement;
45   };
46   Param *params;    // parameter set for I-J interactions
47 
48   double cut_global;
49   double **offset;
50   void read_file(char *);
51   void allocate();
52 };
53 
54 }    // namespace LAMMPS_NS
55 
56 #endif
57 #endif
58 
59 /* ERROR/WARNING messages:
60 
61 E: Illegal ... command
62 
63 Self-explanatory.  Check the input script syntax and compare to the
64 documentation for the command.  You can use -echo screen as a
65 command-line option when running LAMMPS to see the offending line.
66 
67 E: Incorrect args for pair coefficients
68 
69 Self-explanatory.  Check the input script or data file.
70 
71 E: All pair coeffs are not set
72 
73 All pair coefficients must be set in the data file or by the
74 pair_coeff command before running a simulation.
75 
76 */
77