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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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Check for orthonormality #430

Closed lelemmen closed 4 years ago

lelemmen commented 5 years ago

Describe the current state of a part of the code In some places where one- and two-electron operators (and possible the Hamiltonian) is used, it is not checked that they are expressed in an orthonormal basis.

Describe a change that would improve the code base It would be very beneficial for the developers to have these kinds of checks implemented.

Additional context We had encountered a bug in #427, which could have been caught earlier if these kinds of checks had been implemented.

lelemmen commented 4 years ago

Since we have decoupled second-quantized operators and the spinor bases they are expressed in, it's the user's responsibility to check if a basis is orthonormal before proceeding with calculations in the CI module.