Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Last revisionBoth sides next revision
forum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/15 14:26] – Marius Reteganforum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/16 09:12] – Marius Retegan
Line 1: Line 1:
-====== Overcoming the limited logic of the restrictions option ======+====== Overcoming the logic of the restrictions option ======
 ;;# ;;#
 asked by [[mailto:marius.retegan@esrf.fr|Marius Retegan]] (2019/12/15 14:26) asked by [[mailto:marius.retegan@esrf.fr|Marius Retegan]] (2019/12/15 14:26)
Line 5: Line 5:
 == == == ==
 <WRAP center box 100%> <WRAP center box 100%>
-I am trying to overcome the limited logic implemented in the restrictions by tuning the basis set used to express the wavefunctions. The script below is a modified version of the ground state ligand-field calculation. I've only modified the very last part. This is the output:+I am trying to overcome the AND-only logic implemented in the restrictions option by tuning the basis set used to express the wavefunctions. The script below, which is a modified version of the ground state ligand-field calculation, uses first the standard way to get the determinants needed to express the wavefunctions, while in the second part I get the wavefunctions in a two-step fashion. This is the output for the expectation values:
  
 <code> <code>
Line 20: Line 20:
 </code> </code>
  
-I would be grateful if someone could tell me what I need to change to get the same expectation values as in the regular calculation. Thank you.+I would be grateful if someone could tell me what I need to change to get the same expectation values as in the standard calculation. Thank you.
 Here is the full script. Here is the full script.
  

You are here: Quanty - a quantum many body script language » Forum » data » 2019 » Overcoming the logic of the restrictions option

Print/export