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    Electronic stopping power
15    Contributing authors: K. Avchaciov and T. Metspalu
16    Information: k.avchachov@gmail.com
17 ------------------------------------------------------------------------- */
18 
19 #ifdef FIX_CLASS
20 // clang-format off
21 FixStyle(electron/stopping,FixElectronStopping);
22 // clang-format on
23 #else
24 
25 #ifndef LMP_FIX_ELECTRON_STOPPING_H
26 #define LMP_FIX_ELECTRON_STOPPING_H
27 
28 #include "fix.h"
29 
30 namespace LAMMPS_NS {
31 
32 class FixElectronStopping : public Fix {
33  public:
34   FixElectronStopping(class LAMMPS *, int, char **);
35   ~FixElectronStopping();
36   int setmask();
37   void init();
38   void post_force(int);
39   void init_list(int, class NeighList *);
40   double compute_scalar();
41 
42  private:
43   void read_table(const char *);
44   void grow_table();
45 
46   double Ecut;                  // cutoff energy
47   double SeLoss, SeLoss_all;    // electronic energy loss
48   int SeLoss_sync_flag;         // sync done since last change?
49 
50   int maxlines;              // max number of lines in table
51   int table_entries;         // number of table entries actually read
52   double **elstop_ranges;    // [ 0][i]: energies
53                              // [>0][i]: stopping powers per type
54 
55   int iregion;     // region index if used, else -1
56   int minneigh;    // minimum number of neighbors
57 
58   class NeighList *list;
59 };
60 
61 }    // namespace LAMMPS_NS
62 
63 #endif
64 #endif
65 
66 /* ERROR/WARNING messages:
67 
68 E: Illegal ... command
69 
70 Self-explanatory.  Check the input script syntax and compare to the
71 documentation for the command.  You can use -echo screen as a
72 command-line option when running LAMMPS to see the offending line.
73 
74 E: Region ID for fix electron/stopping does not exist
75 
76 Self-explanatory.
77 
78 E: Atom kinetic energy too high for fix electron/stopping
79 
80 The group given in the fix electron/stopping command includes an atom
81 that has a kinetic energy higher than the largest energy in the stopping
82 table. Reconsider whether the table is physically applicable to your system.
83 
84 E: Cannot open stopping range table ...
85 
86 The file containing the electronic stopping table could not be opened.
87 Check the given path and the file's permissions.
88 
89 E: fix electron/stopping: Invalid table line
90 
91 A line in the stopping table file contained too many or too few columns.
92 
93 E: fix electron/stopping: Energies must be in ascending order
94 
95 The first column in the stopping table must be sorted from the smallest
96 energy to the largest.
97 
98 E: Did not find any data in electronic stopping table file
99 
100 Parsing the stopping table file produced no lines that were identifiable
101 as energies/stopping powers. Most likely the file is empty or contains
102 only comments.
103 
104 */
105