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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Complex S2 expectation values #1069

Closed xdvriend closed 5 months ago

xdvriend commented 5 months ago

Short description

S2 expectation values gave wrong results when working with complex wave functions due to calling a wrong constructor. This adds the tests with the correct constructor.

Related issues

GQCG / GQCP

Complex S2 expectation values #1069

1068