CP2K Open Source Molecular Dynamics

<graphviz dot> digraph qs_energies { splines=“ortho”; start [shape=ellipse, label=“qs_energies()”];

node [shape=box, width=3];

init[label=“CALL qs_energies_init()”];

{

rank=same;
if_rtp [shape=diamond, label="RTP?"];
rtp [label="CALL qs_energies_rtp()"];
if_rtp -> rtp [label="yes", minlen=1.5];

}

{

rank=same;
if_lsscf [shape=diamond, label="LS_SCF?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html"];
lsscf [label="CALL ls_scf()", URL="http://cp2k.org/code:ls_scf"];
if_lsscf -> lsscf [label="yes", minlen=1.5];

}

{ rank=same;

if_almo [shape=diamond, label="ALMO_SCF?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/ALMO_SCF.html"];
almoscf [label="CALL almo_entry_scf()"];
if_almo -> almoscf [label="yes", minlen=1.5];

}

scf[label=“CALL scf()”];

start → if_rtp; if_rtp → init [label=“no”]; init → if_lsscf; if_lsscf → if_almo → scf [label=“no”];

return [shape=ellipse, label=“RETURN”, width=1]; rtp → return[weight=0]; almoscf → return[weight=0]; lsscf → return[weight=0]; scf → return;

} </graphviz>