Interface Calc

Next: Subroutine brenner_cutoff Up: Module IPModel_Brenner_module Previous: Interface Print Contents Index

Interface `Calc`

$\begin{boxedminipage}{\textwidth} \begin{verbatim}call Calc(this,at[,e,local_e, & f,virial])\end{verbatim} \end{boxedminipage}$

This routine computes energy, forces and the virial. Derivatives by James Kermode <jrk33@cam.ac.uk>.

this -- type(IPModel_Brenner), 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

brenner_cutoff subroutine

gabor 2009-06-30