MD++: My Documents/Codes/MD++.svn/trunk/src/tersoff.h Source File

00001 /*
00002   tersoff.h
00003   by Wei Cai  caiwei@stanford.edu
00004   Last Modified : Thu Jul 19 18:51:42 2007
00005 
00006   FUNCTION  :  MD simulation package of Si/Ge/C using Tersoff potential
00007   Reference:   J. Tersoff, Modeling solid-state chemistry: Interatomic
00008                potentials for multicomponent systems,
00009                Phys. Rev. B, 39, 5566 (1989).
00010 
00011   Note:        Implemented with the help of the code from KJ Cho's group
00012                created: 08/26/2001 Ram (panchram@stanford.edu)
00013                revised: Byeongchan Lee (bclee@stanford.edu)
00014 */
00015 
00016 #ifndef _TERSOFF_H
00017 #define _TERSOFF_H
00018 
00019 #include "mdparallel.h"
00020 
00021 class TersoffFrame : public MDPARALLELFrame /* Si with Tersoff potential */
00022 {
00023     /* general parameters */
00024     double acut, acutsq;
00025     
00026     /* Tersoff potential parameters */
00027     double A,A_i,A_j;
00028     double B,B_i,B_j;
00029     double Lam,Lam_i,Lam_j;
00030     double Mu,Mu_i,Mu_j;   /* Same as Lam2 in the ref #7 paper. */
00031     double R,R_i,R_j,R_k;
00032     double S,S_i,S_j,S_k;
00033     double Beta;
00034     double nTf;
00035     double cTf;
00036     double dTf;
00037     double hTf;
00038     
00039 
00040     /* Fitting parameters for Si */
00041     double A_Si;
00042     double B_Si;
00043     double Lam_Si;
00044     double Mu_Si;
00045     double R_Si;
00046     double S_Si;
00047     double Beta_Si;
00048     double nTf_Si;
00049     double cTf_Si;
00050     double dTf_Si;
00051     double hTf_Si;
00052 
00053     /* Fitting parameters for C */
00054     double A_C;
00055     double B_C;
00056     double Lam_C;
00057     double Mu_C;
00058     double R_C;
00059     double S_C;
00060     double Beta_C;
00061     double nTf_C;
00062     double cTf_C;
00063     double dTf_C;
00064     double hTf_C;
00065                                                                                                                      
00066     /* Fitting parameters for Ge */                                                                              
00067     double A_Ge;
00068     double B_Ge;
00069     double Lam_Ge;
00070     double Mu_Ge;
00071     double R_Ge;
00072     double S_Ge;
00073     double Beta_Ge;
00074     double nTf_Ge;
00075     double cTf_Ge;
00076     double dTf_Ge;
00077     double hTf_Ge;
00078 
00079     /* Inter species parameter */                                                                                
00080     double Chi;                                                                                                    
00081     double Chi_C_Si;
00082     double Chi_Si_Ge;
00083     double Chi_C_Ge;
00084 
00085 public:
00086     TersoffFrame(){};
00087     void tersoff();
00088     virtual void potential();
00089     virtual void initvars();
00090 };
00091 
00092 #endif // _TERSOFF_H
00093