CP2K Open Source Molecular Dynamics

This is an old revision of the document!

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

node [shape=box, width=3.5];

{

rank=same;
if_hist [shape=diamond, label="Has prev. DM?"];
do_aspc [label="Extrapolate DM with ASPC", width=4, URL=http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_EXTRAPOLATION_ORDER"];
if_hist -> do_aspc [label="yes", minlen=1.5];

} start → if_hist;

{

rank=same;
if_restart [shape=diamond, label="RESTART_READ?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_RESTART_READ"];
do_restart [label="Read files LS_DM_SPIN_?_RESTART.dm", width=4];
if_restart -> do_restart [label="yes", minlen=1.5];

} if_hist → if_restart [label=“no”, minlen=1];

{ do_atomic_guess [label=“CALL ls_scf_qs_atomic_guess()”]; if_restart → do_atomic_guess [label=“no”, minlen=1];

do_mcweeny[label=“CALL purify_mcweeny()”, width=4]; do_restart → do_mcweeny; do_aspc:e → do_mcweeny:e[weight=0];

}

{

rank=same;
if_trans [shape=diamond, label="TRANSPORT?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#desc_TRANSPORT"];
do_trans [label="CALL transport_initialize()", width=4];
if_trans -> do_trans [label="yes", minlen=1.5];

}

do_atomic_guess → if_trans; do_mcweeny → if_trans [weight=0];

return [shape=ellipse, label=“RETURN”];

if_trans → return [label=“no”, minlen=1]; do_trans → return [weight=0];

} </graphviz>