Excited states

[hrgrimsl]

Description

Tools for doing excited state calculations, computing transition intensities, etc. Also includes tools for storing integrals, etc. as JSON files that can be reloaded. Relatively efficient computation of sparse matrix representations of qubit operators is now possible.

User Notes

• Features added
• q-sc-EOM
• state-averaged VQE, including ADAPT
• dipole operators
• saving data to JSON files to reload molecules
• ability to convert qubit operators to scipy sparse matrices
• Changes to compilation (if any)
  N/A

Checklist

• Added/updated tests of new features
• Removed comments in input files
• Documented source code
• Checked for redundant headers/imports
• Checked for consistency in the formatting of the output file
• Ready to go!