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--- code:qs_energies [2015/01/20 23:09] – created oschuett
+++ code:qs_energies [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
 <graphviz dot>
 digraph qs_energies {
+ splines="ortho";
 start [shape=ellipse, label="qs_energies()"];
 node [shape=box, width=3];
-init[label="qs_energies_init()"];
+init[label="CALL qs_energies_init()"];
 {
@@ Line 17: / Line 18: @@
   rank=same;
   if_lsscf [shape=diamond, label="LS_SCF?", URL="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF.html"];
-  lsscf [label="CALL ls_scf()"];
+  lsscf [label="CALL ls_scf()", URL="http://cp2k.org/code:ls_scf"];
   if_lsscf -> lsscf [label="yes", minlen=1.5];
 }
@@ Line 36: / Line 37: @@
+return [shape=ellipse, label="RETURN", width=1];
+rtp -> return[weight=0];
+almoscf -> return[weight=0];
+lsscf -> return[weight=0];
+scf -> return;
-#! Compute MP2 energy
-#CALL qs_energies_mp2(qs_env, calc_forces, error=error)
-#! if calculate forces, time to compute the w matrix
-#CALL qs_energies_compute_matrix_w(qs_env,calc_forces,error=error)
-#END IF
-#IF (PRESENT(consistent_energies)) THEN
-#IF (consistent_energies) THEN
-#CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.TRUE., error=error)
-#! add MP2 energy if necessary
-#IF(ASSOCIATED(qs_env%mp2_env)) THEN
-#energy%total = energy%total + energy%mp2
-#END IF
-#END IF
-#END IF
-#CALL qs_energies_properties(qs_env,error=error)
 }
 </graphviz>