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Molecular Dynamics

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<graphviz dot>
digraph ls_scf {
    splines="ortho";
start [shape=ellipse, label="ls_scf()", width=1];

node [shape=box, width=4];

do_init [label="CALL ls_scf_init_scf()", URL="http://cp2k.org/code:ls_scf_initial_guess"];
start -> do_init;

do_qs_to_ls[label="CALL matrix_qs_to_ls()"]
do_init -> do_qs_to_ls;

{
  rank=same;
  if_precon_ks [shape=diamond, label="S_PRECONDITIONER?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_S_PRECONDITIONER"];
  do_precon_ks [label="Precondition KS-matrix", width=3];
  if_precon_ks -> do_precon_ks [taillabel="yes", minlen=1.5];
}
do_qs_to_ls -> if_precon_ks;

do_filter_ks[label="Filter KS-matrix with EPS_FILTER", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#desc_EPS_FILTER"]
if_precon_ks -> do_filter_ks[label="no"];
do_precon_ks   -> do_filter_ks[weight=0];

{
  rank=same;
  if_curvy [shape=diamond, label="CURVY_STEPS and\npurified P-matrix exits?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF/CURVY_STEPS.html"];
  do_curvy [label="CALL dm_ls_curvy_optimization()", width=3];
  if_curvy -> do_curvy [taillabel="yes", minlen=1.5];
}
do_filter_ks -> if_curvy;

do_mixing;
if_curvy -> do_mixing[label="no"];

{
  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 external_scf_method()", width=3];
  if_trans -> do_trans [taillabel="yes", minlen=1.5];
}
do_mixing -> if_trans;

select_method[shape=diamond, label="PURIFICATION_METHOD?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#desc_PURIFICATION_METHOD"];
if_trans -> select_method[label="no"];

{
  rank=same;
  dm_sign[label="CALL density_matrix_sign()", width=2.5];
  dm_tc2[label="CALL density_matrix_tc2()", width=2.5];
  dm_trs4[label="CALL density_matrix_trs4()", width=2.5];
}
select_method -> dm_sign [label="SIGN_MATRIX"];
select_method -> dm_tc2 [label="TC2"];
select_method -> dm_trs4 [label="TRS4"];

{
  rank=same;
  if_precon_p [shape=diamond, label="S_PRECONDITIONER?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#list_S_PRECONDITIONER"];
  do_precon_p [label="Precondition P-matrix", width=3];
  if_precon_p -> do_precon_p [taillabel="yes", minlen=1.5];
}

dm_sign -> if_precon_p;
dm_tc2  -> if_precon_p;
dm_trs4 -> if_precon_p;

do_filter_p[label="Filter P-matrix with EPS_FILTER", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#desc_EPS_FILTER"]
if_precon_p -> do_filter_p[label="no"];
do_precon_p -> do_filter_p[weight=0];

do_dm_to_ks[label="CALL ls_scf_dm_to_ks()"]

do_filter_p   -> do_dm_to_ks;
do_curvy      -> do_dm_to_ks[weight=0];
do_trans      -> do_dm_to_ks[weight=0];

if_converged[shape=diamond, label="Converged?"]
do_dm_to_ks -> if_converged;
do_qs_to_ls -> if_converged[headlabel="no", dir=back, weight=0];

do_post [label="CALL ls_scf_post()"];
if_converged -> do_post[taillabel="yes", minlen=1.5];

return [shape=ellipse, label="RETURN", width=1];
do_post -> return;

}
</graphviz>

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