qiskit-community / qiskit-nature-pyscf

Documentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
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Compute S^z and S^2 #50

Closed mrossinek closed 11 months ago

mrossinek commented 11 months ago

Summary

After multiple fixes in Qiskit Nature, this PR now also adds support for computing S^z and S^2 in the PySCFGroundStateSolver.

Details and comments

Supporting the correct AngularMomentum with taking the alpha-beta overlap into account during the QiskitSolver is currently not possible because of the API workflow. In other words: the kernel method is not provided the information from which we can reconstruct this overlap matrix during the construction of the AngularMomentum property. We also cannot really compute it up-front and inject it into the QiskitSolver as an attribute, because this would require a-priori knowledge of the active MOs (which we do not have at that point).

This will need to be sorted together with the PySCF team, once I have raised the problem discussed here to them, since this affects their UCASCI and UCASSCF methods, too.

coveralls commented 11 months ago

Pull Request Test Coverage Report for Build 7084244416


Totals Coverage Status
Change from base Build 6852319884: 2.6%
Covered Lines: 141
Relevant Lines: 175

💛 - Coveralls