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 KSPACE_CLASS 15 // clang-format off 16 KSpaceStyle(pppm/disp/dielectric,PPPMDispDielectric); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PPPM_DISP_DIELECTRIC_H 21 #define LMP_PPPM_DISP_DIELECTRIC_H 22 23 #include "pppm_disp.h" 24 25 namespace LAMMPS_NS { 26 27 class PPPMDispDielectric : public PPPMDisp { 28 public: 29 PPPMDispDielectric(class LAMMPS *); 30 virtual ~PPPMDispDielectric(); 31 virtual double memory_usage(); 32 virtual void compute(int, int); 33 void qsum_qsq(); 34 void slabcorr(int); 35 36 double **efield; 37 double *phi; 38 int potflag; // 1/0 if per-atom electrostatic potential phi is needed 39 40 protected: 41 virtual void fieldforce_c_ik(); 42 virtual void fieldforce_c_ad(); 43 virtual void fieldforce_c_peratom(); 44 45 class AtomVecDielectric *avec; 46 int mu_flag; 47 }; 48 49 } // namespace LAMMPS_NS 50 51 #endif 52 #endif 53 54 /* ERROR/WARNING messages: 55 56 E: Illegal ... command 57 58 Self-explanatory. Check the input script syntax and compare to the 59 documentation for the command. You can use -echo screen as a 60 command-line option when running LAMMPS to see the offending line. 61 62 */ 63