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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}call Calc(this,at[,e,local_e, &
f,virial])\end{verbatim}
\end{boxedminipage}](img922.png)
The potential calculator. It computes energy, forces and virial.
Derivatives are taken from M. Tang, Ph.D. Thesis, MIT 1995.
- this -- type(IPModel_Tersoff), intent(inout)
-
- at -- type(Atoms), intent(in)
-
- e -- real(dp), intent(out), optional
-
e = System total energy, local_e = energy of each atom, vector dimensioned as at%N.
- local_e -- real(dp), intent(out), optional, dimension(:)
-
e = System total energy, local_e = energy of each atom, vector dimensioned as at%N.
- f -- real(dp), intent(out), optional, dimension(:,:)
-
Forces, dimensioned as f(3,at%N)
- virial -- real(dp), intent(out), optional, dimension(3,3)
-
Virial
IPModel_startElement_handler subroutine
gabor
2009-06-30