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lammps/src/USER-SMTBQ/pair_smtbq.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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
PairStyle(smtbq,PairSMTBQ)
#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; // acuracy of convergence
int loopmax; // max of interation
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique 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 *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
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*** );
inline double vec3_dot(const double x[3], const double y[3]) const {
return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
}
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;
};
}
#endif
#endif
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