Differences

This shows you the differences between two versions of the page.

--- code:ls_scf [2015/01/24 19:58] – oschuett
+++ code:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 2: / Line 2: @@
 digraph ls_scf {
     splines="ortho";
-start [shape=ellipse, label="ls_scf()"];
+start [shape=ellipse, label="ls_scf()", width=1];
-node [shape=box, width=3];
+node [shape=box, width=4];
-do_init [label="CALL ls_scf_init_scf()"];
+do_init [label="CALL ls_scf_init_scf()", URL="http://cp2k.org/code:ls_scf_initial_guess"];
 start -> do_init;
@@ Line 14: / Line 14: @@
 {
   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=4];
+  do_precon_ks [label="Precondition KS-matrix", width=3];
-  if_precon_ks -> do_precon_ks [label="yes", minlen=1.5];
+  if_precon_ks -> do_precon_ks [taillabel="yes", minlen=1.5];
 }
 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"];
 do_precon_ks   -> do_filter_ks[weight=0];
@@ Line 26: / Line 26: @@
 {
   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=4];
+  do_curvy [label="CALL dm_ls_curvy_optimization()", width=3];
-  if_curvy -> do_curvy [label="yes", minlen=1.5];
+  if_curvy -> do_curvy [taillabel="yes", minlen=1.5];
 }
 do_filter_ks -> if_curvy;
@@ Line 37: / Line 37: @@
 {
   rank=same;
-  if_trans [shape=diamond, label="transport?"];
+  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=4];
+  do_trans [label="CALL external_scf_method()", width=3];
-  if_trans -> do_trans [label="yes", minlen=1.5];
+  if_trans -> do_trans [taillabel="yes", minlen=1.5];
 }
 do_mixing -> if_trans;
@@ Line 48: / Line 48: @@
 {
   rank=same;
-  dm_sign[label="CALL density_matrix_sign()"];
+  dm_sign[label="CALL density_matrix_sign()", width=2.5];
-  dm_tc2[label="CALL density_matrix_tc2()"];
+  dm_tc2[label="CALL density_matrix_tc2()", width=2.5];
-  dm_trs4[label="CALL density_matrix_trs4()"];
+  dm_trs4[label="CALL density_matrix_trs4()", width=2.5];
 }
 select_method -> dm_sign [label="SIGN_MATRIX"];
@@ Line 58: / Line 58: @@
 {
   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=4];
+  do_precon_p [label="Precondition P-matrix", width=3];
-  if_precon_p -> do_precon_p [label="yes", minlen=1.5];
+  if_precon_p -> do_precon_p [taillabel="yes", minlen=1.5];
 }
@@ Line 72: / Line 72: @@
 do_dm_to_ks[label="CALL ls_scf_dm_to_ks()"]
 do_filter_p   -> do_dm_to_ks;
@@ Line 79: / Line 80: @@
 if_converged[shape=diamond, label="Converged?"]
 do_dm_to_ks -> if_converged;
-do_qs_to_ls -> if_converged[dir=back, weight=0];
+do_qs_to_ls -> if_converged[headlabel="no", dir=back, weight=0];
 do_post [label="CALL ls_scf_post()"];
-if_converged -> do_post [label="yes"];
+if_converged -> do_post[taillabel="yes", minlen=1.5];
-return [shape=ellipse, label="RETURN"];
+return [shape=ellipse, label="RETURN", width=1];
 do_post -> return;
 }
 </graphviz>