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Interface Calc


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

Potential calculator for energy, forces and virial

this -- type(Potential), intent(inout)

at -- type(Atoms), intent(inout)

The atoms structure to compute energy and forces

e -- real(dp), intent(out), optional, target

Total energy

local_e -- real(dp), intent(out), optional, target, dimension(:)

Energy per atom

f -- real(dp), intent(out), optional, target, dimension(:,:)

Forces, dimensioned (3,at%N)

df -- real(dp), intent(out), optional, target, dimension(:,:)

Finite difference forces, (3,at%N)

virial -- real(dp), intent(out), optional, dimension(3,3)

Virial

args_str -- character(len=*), intent(in), optional

err -- integer, intent(out), optional

mpi_obj -- type(MPI_context), intent(in), optional

setup_parallel interface
gabor 2009-06-30