Differences

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

--- code:ls_scf [2015/01/24 19:15] – created oschuett
+++ code:ls_scf [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 <graphviz dot>
 digraph ls_scf {
-start [shape=ellipse, label="ls_scf()"];
+    splines="ortho";
+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 13: / Line 14: @@
 {
   rank=same;
-  if_precon_ks [shape=diamond, label="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 matrix_ks", 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 matrix_KS with eps_filer"]
+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;
+if_precon_ks -> do_filter_ks[label="no"];
-do_precon_ks -> do_filter_ks[weight=0];
+do_precon_ks   -> do_filter_ks[weight=0];
 {
   rank=same;
-  if_curvy [shape=diamond, label="curvy? and purifyied DM exits"];
+  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;
 do_mixing;
-if_curvy -> do_mixing;
+if_curvy -> do_mixing[label="no"];
 {
   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;
-select_method[shape=diamond, label="METHOD?"];
+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;
+if_trans -> select_method[label="no"];
 {
   rank=same;
-  dm_sign;
+  dm_sign[label="CALL density_matrix_sign()", width=2.5];
-  dm_tc2;
+  dm_tc2[label="CALL density_matrix_tc2()", width=2.5];
-  dm_trs4;
+  dm_trs4[label="CALL density_matrix_trs4()", width=2.5];
 }
-select_method -> dm_sign;
+select_method -> dm_sign [label="SIGN_MATRIX"];
-select_method -> dm_tc2;
+select_method -> dm_tc2 [label="TC2"];
-select_method -> dm_trs4;
+select_method -> dm_trs4 [label="TRS4"];
 {
   rank=same;
-  if_precon_p [shape=diamond, label="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 matrix_p", 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 66: / Line 67: @@
 dm_trs4 -> if_precon_p;
-do_filter_p[label="Filter matrix_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;
+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_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()"];
-do_dm_to_ks -> do_post;
+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>