forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14409 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
06e04df4e3
commit
51745e2c95
File diff suppressed because it is too large
Load Diff
|
|
@ -1,197 +1,195 @@
|
|||
/* ----------------------------------------------------------------------
|
||||
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;
|
||||
int Qstep; // Frenquence of charge resolution
|
||||
double precision; // acurate 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 *);
|
||||
double factorial(double);
|
||||
|
||||
|
||||
// =====================================
|
||||
// short range neighbor list
|
||||
|
||||
void add_pages(int howmany = 1);
|
||||
// void Short_neigh();
|
||||
int maxpage, pgsize, oneatom, **pages;
|
||||
double cutmin;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
/* ----------------------------------------------------------------------
|
||||
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
|
||||
|
|
|
|||
Loading…
Reference in New Issue