/* -*- c++ -*- ----------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   Copyright (2003) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This software is distributed under
   the GNU General Public License.

   See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */

#ifdef PAIR_CLASS
// clang-format off
PairStyle(smtbq,PairSMTBQ);
// clang-format on
#else

#ifndef LMP_PAIR_SMTBQ_H
#define LMP_PAIR_SMTBQ_H

#include "pair.h"

namespace LAMMPS_NS {

class PairSMTBQ : public Pair {
 public:
  PairSMTBQ(class LAMMPS *);
  virtual ~PairSMTBQ();
  virtual void compute(int, int);

  void settings(int, char **);
  void coeff(int, char **);
  void init_style();
  double init_one(int, int);
  double memory_usage();

 protected:
  struct Param {
    double sto, n0, ne, chi, dj;
    double R, dzeta;    //Rayon slater
    double cutsq;
    double qform, masse;    // Charge formelle
    char *nom;
  };

  struct Intparam {
    double a, p, ksi, q, r0, dc1, dc2;
    double abuck, rhobuck, neig_cut, aOO, bOO, r1OO, r2OO;
    char *typepot, *mode;
    int intsm;
  };

  double rmin, dr, ds;    // table parameter
  int kmax;
  bigint Qstep;        // Frequency of charge resolution
  double precision;    // accuracy of convergence
  int loopmax;         // max of iteration

  double cutmax;       // max cutoff for all elements
  char *QEqMode;       // name of QEqMode
  char *Bavard;        // Verbose parameter
  char *writepot;      // write or not the electronegativity component
  char *writeenerg;    // write or not the energy component
  char *QInitMode;     // mode of initialization of charges
  double zlim1QEq;     // z limit for QEq equilibration
  double zlim2QEq;     // z limit for QEq equilibration
  double QOxInit;      // Initial charge for oxygen atoms (if the charge is not specified)
  int maxintparam;     // max # of interaction sets
  int maxintsm;        // max # of interaction SM
  double r1Coord, r2Coord;
  Param *params;          // parameter set for an I atom
  Intparam *intparams;    // parameter set for an I interaction

  int nmax, *nQEqall, *nQEqaall, *nQEqcall;
  double *qf, *q1, *q2, Nevery, Neverypot;

  // Coulombian interaction
  double *esm, **fafb, **dfafb, *fafbOxOxSurf, *dfafbOxOxSurf, *fafbTiOxSurf, *dfafbTiOxSurf;
  double *potqn, *dpotqn, Vself, *Zsm, *coord, *fafbOxOxBB, *dfafbOxOxBB, *fafbTiOxBB, *dfafbTiOxBB;
  int **intype, **coultype;
  int *NCo;
  double coordOxBulk, coordOxSurf, ROxSurf, coordOxBB, ROxBB;

  // Covalent interaction
  double *ecov, *potmad, *potself, *potcov;    //, *chimet;
  double **tabsmb, **dtabsmb, **tabsmr, **dtabsmr, *sbcov, *sbmet;
  double ncov;

  // Neighbor Table
  int nteam, cluster, *hybrid;
  int *nvsm, **vsm, *flag_QEq;

  // Parallelisation
  int me, nproc;
  double *tab_comm;

  // GAMMAS function
  double *fct;

  // HERE its routines
  // =====================================
  void allocate();
  virtual void read_file(char *);

  void tabsm();
  void tabqeq();

  void potqeq(int, int, double, double, double, double &, int, double &);
  void pot_ES(int, int, double, double &);
  void pot_ES2(int, int, double, double &);

  double self(Param *, double);
  double qfo_self(Param *, double);

  virtual void repulsive(Intparam *, double, int, int, double &, int, double &);
  virtual void rep_OO(Intparam *, double, double &, int, double &);
  virtual void Attr_OO(Intparam *, double, double &, int, double &);
  virtual void attractive(Intparam *, double, int, int, double, int, double);
  void f_att(Intparam *, int, int, double, double &);
  void pot_COV(Param *, int, double &);
  double potmet(Intparam *, double, int, double, int, double);

  double fcoupure(double, double, double);
  double fcoupured(double, double, double);

  double fcoup2(double, double, double);
  double Intfcoup2(double, double, double);
  double Primfcoup2(double, double, double);

  void groupBulkFromSlab_QEq();
  void groupQEqAllParallel_QEq();
  void groupQEqAll_QEq();
  void groupSurface_QEq();
  void QForce_charge(int);
  void Charge();
  void Init_charge(int *, int *, int *);
  void CheckEnergyVSForce();

  // ===========================================
  // Communication pack
  int pack_forward_comm(int, int *, double *, int, int *);
  void unpack_forward_comm(int, int, double *);
  int pack_reverse_comm(int, int, double *);
  void unpack_reverse_comm(int, int *, double *);
  void forward(double *);
  void reverse(double *);
  void forward_int(int *);
  void reverse_int(int *);

  int Tokenize(char *, char ***);

  template <class T> const T &min(const T &a, const T &b)
  {
    return !(b < a) ? a : b;    // or: return !comp(b,a)?a:b; for the comp version
  }

  // =============================================
  // Gammas function
  void gammas(double &, double &, double &, double &, double &, double &, double &, double &,
              double &, double &, double &, double &, double &, double &, double &);

  void css(double &, double, double, double, double, double, double &, double &, double &, double &,
           double &, double &, double &, double &, double &);

  double coeffs(int, int, int);

  double binm(int, int);
  void caintgs(double, int, double *);
  void cbintgs(double, int, double *);

  // =====================================
  // short range neighbor list

  void add_pages(int howmany = 1);
  //  void Short_neigh();
  int maxpage, pgsize, oneatom, **pages;
  double cutmin;
};

}    // namespace LAMMPS_NS

#endif
#endif
