Plotting

Even though AutoCAS can select active spaces without any required user interaction and provides scripts to run CAS calculations in a black-box fashion, it is still important to monitor calculations and verify results. In order to do so, AutoCAS comes with ways to generate entanglement diagrams as well as threshold diagrams to verify the automatically selected active space.

For further information, see the corresponding articles.

Entanglement Diagrams

An entanglement diagram shows the single orbital entropy from an DMRG calculation as scaled dots, which are connected with each other through lines. These lines correspond to the mutual information and are scaled by the corresponding values.

Advanced Diagrams

In case also single orbital entropies for the final calculation are provided, a custom entanglement diagram can be created. This diagram shows the entropies and mutual information in an outer circle, while the final single orbital entropies are shown in an inner diagram.

Threshold Diagrams

The main way to verify AutoCAS algorithms is a threshold diagram, since internally AutoCAS active space search utilizes an threshold based algorithm. A threshold diagram plots the amount of orbitals against the percentage with respect to the maximal s1-entropy.