Purpose

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Purpose

General object which manages all the possible interatomic potentials (IP), addressing the calls to the right modules. The available IPs are the following:

Gaussian Approximation Potential (IPModel_GAP)
Lennard-Jones Potential (IPModel_LJ)
Stillinger and Weber Potential for Silicon (IPModel_SW)
Tersoff potential for C/Si/Ge (IPModel_Tersoff)
Embedded Atom Potential of Ercolessi Adam (IPModel_EAM_ErcolAd)
Brenner Potential (IPModel_Brenner)
FB Potential for SiO2 (IPModel_FB)
Silicon Modified Embedded Atom Potentia l (IPModel_Si_MEAM)
Finnis-Sinclair (IPModel_FS)
Bond Order Potential (IPModel_BOP)
Screened Brenner Potential (interface) (IPModel_Brenner_Screened)
2nd generation Brenner Potential (interface) (IPModel_Brenner_2002)
Template potential (IPModel_Template)

The IP_type object contains details regarding the selected IP. When a type Potential is defined

$\begin{boxedminipage}{\textwidth} \begin{verbatim}type(Potential) :: pot\end{verbatim} \end{boxedminipage}$

it is then necessary to initialise the IP parameters (readable from an external input file or from an internal string) and to define the IP type:

$\begin{boxedminipage}{\textwidth} \begin{verbatim}call Initialise(pot, IP_type, params)\end{verbatim} \end{boxedminipage}$

where IP_type can be

IP GAP
IP LJ
IP SW
IP Tersoff
IP EAM_ErcolAd
IP Brenner
IP FB
IP Si_MEAM
IP FS
IP BOP
IP Brenner_Screened
IP_Brenner_2002
IP_Template

Next: Usage Up: Module IP_module Previous: Module IP_module Contents Index

gabor 2009-06-30