psi4 / psi4numpy

Combining Psi4 and Numpy for education and development.
BSD 3-Clause "New" or "Revised" License
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Addresses #119 and prints quasiparticle weight #120

Closed obackhouse closed 2 years ago

obackhouse commented 2 years ago

Description

This PR addresses bug #119 related to the return value corresponding to the eigenvectors in the Davidson code. I have also added printing of the quasiparticle weight for the IP and EA as some sort of demonstration of the physicality of the returned eigenvectors.

What are your new additions? Please provide a brief list.

Status