Interface Calc

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Interface `Calc`

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

The potential calculator: this routine computes energy, forces and the virial.

this -- type(IPModel_GAP), intent(in)

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