v0.0.4

[0.0.4]

Fixed

• Typo on xc_functional arg for driver
• HamiltonianBuilder sets occupancy correctly for both restricted and unrestricted
• issue with concentric localization which left c_ispan unchanged over iterations
• error in test_localizers.py which had incorrect shell sizes in assert

Changed

• Driver defaults to run_virtual_localization=True
• frozen_orb_list of embedded PySCF functions renamed frozen in line with PySCF
• readthedocs config updated to python3.9
• readthedocs build controlled directly with commands

Added

• frozen option for FCI calls CASSCF
• driver.cl_shells attribute assigned when concentric localization is run
• SpadeLocalizer.singular_values and .shells properties