TersoffFrame Class Reference
#include <tersoff.h>
Public Member Functions | |
| TersoffFrame () | |
| void | tersoff () |
| virtual void | potential () |
| virtual void | initvars () |
Private Attributes | |
| double | acut |
| double | acutsq |
| double | A |
| double | A_i |
| double | A_j |
| double | B |
| double | B_i |
| double | B_j |
| double | Lam |
| double | Lam_i |
| double | Lam_j |
| double | Mu |
| double | Mu_i |
| double | Mu_j |
| double | R |
| double | R_i |
| double | R_j |
| double | R_k |
| double | S |
| double | S_i |
| double | S_j |
| double | S_k |
| double | Beta |
| double | nTf |
| double | cTf |
| double | dTf |
| double | hTf |
| double | A_Si |
| double | B_Si |
| double | Lam_Si |
| double | Mu_Si |
| double | R_Si |
| double | S_Si |
| double | Beta_Si |
| double | nTf_Si |
| double | cTf_Si |
| double | dTf_Si |
| double | hTf_Si |
| double | A_C |
| double | B_C |
| double | Lam_C |
| double | Mu_C |
| double | R_C |
| double | S_C |
| double | Beta_C |
| double | nTf_C |
| double | cTf_C |
| double | dTf_C |
| double | hTf_C |
| double | A_Ge |
| double | B_Ge |
| double | Lam_Ge |
| double | Mu_Ge |
| double | R_Ge |
| double | S_Ge |
| double | Beta_Ge |
| double | nTf_Ge |
| double | cTf_Ge |
| double | dTf_Ge |
| double | hTf_Ge |
| double | Chi |
| double | Chi_C_Si |
| double | Chi_Si_Ge |
| double | Chi_C_Ge |
Detailed Description
Definition at line 21 of file tersoff.h.
Constructor & Destructor Documentation
Member Function Documentation
| void TersoffFrame::initvars | ( | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 26 of file tersoff.cpp.
References MDFrame::_RLIST, MDFrame::_SKIN, A_C, A_Ge, A_Si, acut, acutsq, B_C, B_Ge, B_Si, Beta_C, Beta_Ge, Beta_Si, Chi_C_Ge, Chi_C_Si, Chi_Si_Ge, cTf_C, cTf_Ge, cTf_Si, dTf_C, dTf_Ge, dTf_Si, DUMP, HIG, hTf_C, hTf_Ge, hTf_Si, MDFrame::incnfile, Lam_C, Lam_Ge, Lam_Si, Mu_C, Mu_Ge, Mu_Si, NOR, nTf_C, nTf_Ge, nTf_Si, R_C, R_Ge, R_Si, S_C, S_Ge, and S_Si.
| void TersoffFrame::potential | ( | ) | [virtual] |
| void TersoffFrame::tersoff | ( | ) |
Definition at line 82 of file tersoff.cpp.
References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, A, A_C, A_Ge, A_i, A_j, A_Si, acutsq, B, B_C, B_Ge, B_i, B_j, B_Si, Beta, Beta_C, Beta_Ge, Beta_Si, Chi, Chi_C_Si, Chi_Si_Ge, Vector3::clear(), cTf, cTf_C, cTf_Ge, cTf_Si, dTf, dTf_C, dTf_Ge, dTf_Si, DUMP, MDFrame::fixed, hTf, hTf_C, hTf_Ge, hTf_Si, Lam, Lam_C, Lam_Ge, Lam_i, Lam_j, Lam_Si, M_PI, Mu, Mu_C, Mu_Ge, Mu_i, Mu_j, Mu_Si, MDFrame::nindex, MDFrame::nn, NNM, Vector3::norm2(), nTf, nTf_C, nTf_Ge, nTf_Si, R, R_C, R_Ge, R_i, R_j, R_Si, refreshneighborlist, S, S_C, S_Ge, S_i, S_j, S_Si, MDFrame::species, Vector3::subint(), and Vector3::subtract().
Referenced by potential().
Member Data Documentation
double TersoffFrame::A [private] |
double TersoffFrame::A_C [private] |
double TersoffFrame::A_Ge [private] |
double TersoffFrame::A_i [private] |
double TersoffFrame::A_j [private] |
double TersoffFrame::A_Si [private] |
double TersoffFrame::acut [private] |
double TersoffFrame::acutsq [private] |
double TersoffFrame::B [private] |
double TersoffFrame::B_C [private] |
double TersoffFrame::B_Ge [private] |
double TersoffFrame::B_i [private] |
double TersoffFrame::B_j [private] |
double TersoffFrame::B_Si [private] |
double TersoffFrame::Beta [private] |
double TersoffFrame::Beta_C [private] |
double TersoffFrame::Beta_Ge [private] |
double TersoffFrame::Beta_Si [private] |
double TersoffFrame::Chi [private] |
double TersoffFrame::Chi_C_Ge [private] |
double TersoffFrame::Chi_C_Si [private] |
double TersoffFrame::Chi_Si_Ge [private] |
double TersoffFrame::cTf [private] |
double TersoffFrame::cTf_C [private] |
double TersoffFrame::cTf_Ge [private] |
double TersoffFrame::cTf_Si [private] |
double TersoffFrame::dTf [private] |
double TersoffFrame::dTf_C [private] |
double TersoffFrame::dTf_Ge [private] |
double TersoffFrame::dTf_Si [private] |
double TersoffFrame::hTf [private] |
double TersoffFrame::hTf_C [private] |
double TersoffFrame::hTf_Ge [private] |
double TersoffFrame::hTf_Si [private] |
double TersoffFrame::Lam [private] |
double TersoffFrame::Lam_C [private] |
double TersoffFrame::Lam_Ge [private] |
double TersoffFrame::Lam_i [private] |
double TersoffFrame::Lam_j [private] |
double TersoffFrame::Lam_Si [private] |
double TersoffFrame::Mu [private] |
double TersoffFrame::Mu_C [private] |
double TersoffFrame::Mu_Ge [private] |
double TersoffFrame::Mu_i [private] |
double TersoffFrame::Mu_j [private] |
double TersoffFrame::Mu_Si [private] |
double TersoffFrame::nTf [private] |
double TersoffFrame::nTf_C [private] |
double TersoffFrame::nTf_Ge [private] |
double TersoffFrame::nTf_Si [private] |
double TersoffFrame::R [private] |
double TersoffFrame::R_C [private] |
double TersoffFrame::R_Ge [private] |
double TersoffFrame::R_i [private] |
double TersoffFrame::R_j [private] |
double TersoffFrame::R_k [private] |
double TersoffFrame::R_Si [private] |
double TersoffFrame::S [private] |
double TersoffFrame::S_C [private] |
double TersoffFrame::S_Ge [private] |
double TersoffFrame::S_i [private] |
double TersoffFrame::S_j [private] |
double TersoffFrame::S_k [private] |
double TersoffFrame::S_Si [private] |
The documentation for this class was generated from the following files:
- My Documents/Codes/MD++.svn/trunk/src/tersoff.h
- My Documents/Codes/MD++.svn/trunk/src/tersoff.cpp
