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code:qs_energies [2015/01/24 20:42]
oschuett
code:qs_energies [2015/01/25 18:36] (current)
oschuett
Line 1: Line 1:
 <​graphviz dot> <​graphviz dot>
 digraph qs_energies { digraph qs_energies {
 + ​splines="​ortho";​
 start [shape=ellipse,​ label="​qs_energies()"​];​ start [shape=ellipse,​ label="​qs_energies()"​];​
  
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>​ </​graphviz>​
code/qs_energies.txt ยท Last modified: 2015/01/25 18:36 by oschuett