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(edip/multi,PairEDIPMulti);
17 // clang-format on
18 #else
19 
20 #ifndef LMP_PAIR_EDIP_MULTI_H
21 #define LMP_PAIR_EDIP_MULTI_H
22 
23 #include "pair.h"
24 
25 namespace LAMMPS_NS {
26 
27 class PairEDIPMulti : public Pair {
28  public:
29   PairEDIPMulti(class LAMMPS *);
30   virtual ~PairEDIPMulti();
31   virtual void compute(int, int);
32   void settings(int, char **);
33   void coeff(int, char **);
34   double init_one(int, int);
35   void init_style();
36 
37  protected:
38   struct Param {
39     double A, B;              // coefficients for pair interaction I-J
40     double cutoffA;           // cut-off distance for pair interaction I-J
41     double cutoffC;           // lower cut-off distance for calculating Z_I
42     double alpha;             // coefficient for calculating Z_I
43     double beta;              // attractive term for pair I-J
44     double sigma;             // cut-off coefficient for pair I-J
45     double rho;               // pair I-J
46     double gamma;             // coefficient for three-body interaction I-J-K
47     double eta, lambda;       // coefficients for function h(l,Z)
48     double mu, Q0;            // coefficients for function Q(Z)
49     double u1, u2, u3, u4;    // coefficients for function tau(Z)
50     double cutsq;
51     int ielement, jelement, kelement;
52   };
53 
54   double *preForceCoord;
55 
56   double cutmax;    // max cutoff for all elements
57   Param *params;    // parameter set for an I-J-K interaction
58 
59   void allocate();
60   void allocatePreLoops(void);
61   void deallocatePreLoops(void);
62 
63   void read_file(char *);
64   void setup();
65 
66   void edip_pair(double, double, Param *, double &, double &, double &);
67   void edip_fc(double, Param *, double &, double &);
68   void edip_fcut2(double, Param *, double &, double &);
69   void edip_tau(double, Param *, double &, double &);
70   void edip_h(double, double, Param *, double &, double &, double &);
71   void edip_fcut3(double, Param *, double &, double &);
72 };
73 
74 }    // namespace LAMMPS_NS
75 
76 #endif
77 #endif
78