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Trace: • bf3 • ethanol_2018 • urea • ls_scf • allegro • h2o_md • static_calculation • mc2018 • dft_u • install_with_plumed
code:ls_scf

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code:ls_scf [2015/01/24 20:40] – oschuettcode:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 2: Line 2:
 digraph ls_scf { digraph ls_scf {
     splines="ortho";     splines="ortho";
-start [shape=ellipse, label="ls_scf()"];+start [shape=ellipse, label="ls_scf()", width=1];
  
 node [shape=box, width=4]; node [shape=box, width=4];
Line 14: Line 14:
 { {
   rank=same;   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"];+  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];   do_precon_ks [label="Precondition KS-matrix", width=3];
   if_precon_ks -> do_precon_ks [taillabel="yes", minlen=1.5];   if_precon_ks -> do_precon_ks [taillabel="yes", minlen=1.5];
Line 20: Line 20:
 do_qs_to_ls -> if_precon_ks; do_qs_to_ls -> if_precon_ks;
  
-do_filter_ks[label="Filer KS-matrix with EPS_FILTER", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html#desc_EPS_FILTER"]+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"]; if_precon_ks -> do_filter_ks[label="no"];
 do_precon_ks   -> do_filter_ks[weight=0]; do_precon_ks   -> do_filter_ks[weight=0];
Line 26: Line 26:
 { {
   rank=same;   rank=same;
-  if_curvy [shape=diamond, label="CURVY_STEPS and\npurified matrix-P exits?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF/CURVY_STEPS.html"];+  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];   do_curvy [label="CALL dm_ls_curvy_optimization()", width=3];
   if_curvy -> do_curvy [taillabel="yes", minlen=1.5];   if_curvy -> do_curvy [taillabel="yes", minlen=1.5];
Line 58: Line 58:
 { {
   rank=same;   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"];+  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];   do_precon_p [label="Precondition P-matrix", width=3];
   if_precon_p -> do_precon_p [taillabel="yes", minlen=1.5];   if_precon_p -> do_precon_p [taillabel="yes", minlen=1.5];
Line 85: Line 85:
 if_converged -> do_post[taillabel="yes", minlen=1.5]; if_converged -> do_post[taillabel="yes", minlen=1.5];
  
-return [shape=ellipse, label="RETURN"];+return [shape=ellipse, label="RETURN", width=1];
 do_post -> return; do_post -> return;
  
 } }
 </graphviz> </graphviz>
code/ls_scf.1422132056.txt.gz · Last modified: (external edit)