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forum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/15 14:30] – Marius Reteganforum:data:2019:overcoming_the_limited_logic_of_the_restrictions_option [2019/12/17 11:11] (current) – Marius Retegan
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-I am trying to overcome the AND-only 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>
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 </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.
  
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 -- Alternative way to get the wavefunctions. -- Alternative way to get the wavefunctions.
-psiList1 = Eigensystem(Hamiltonian_CT, StartRestrictions, Npsi, {{"Restrictions", StartRestrictions}})+psiList1 = Eigensystem(Hamiltonian, StartRestrictions, Npsi, {{"Restrictions", StartRestrictions}})
 psiList1 = Hamiltonian_CT * psiList1 psiList1 = Hamiltonian_CT * psiList1
 Eigensystem(Hamiltonian, psiList1, {{'ExpandBasis', false}}) Eigensystem(Hamiltonian, psiList1, {{'ExpandBasis', false}})

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