Bugfix: UHF internal instability code.

GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

https://gqcg.github.io/GQCP/

GNU Lesser General Public License v3.0

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Closed xdvriend closed 1 year ago

xdvriend commented 1 year ago

Short description

A bug prevented stable solutions from being represented as such. This bug fixes that, using the LiF test case.

Related issues

Infinite stability loop in LiF calculations with GQCC. (No issue made.)