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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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Unrestricted spinor basis #453

Closed tmhuysen closed 4 years ago

tmhuysen commented 4 years ago

Describe the feature you'd like A spinor basis specialized for unrestricted calculations

Describe what the current code offers in relation to what it lacks Currently the code uses two spinor bases, one for alpha and beta. This allows calculation of the mixed two-electron integrals with different underlying bases, and easier to use spin-targeted transformations.

lelemmen commented 4 years ago

Currently the code uses two spinor bases, one for alpha and beta. This allows calculation of the mixed two-electron integrals with different underlying bases, and easier to use spin-targeted transformations.

What do you mean with "easier to use spin-targeted transformations"?

tmhuysen commented 4 years ago

What do you mean with "easier to use spin-targeted transformations"?

Unrestricted transformation are supported by two Spinor bases, one for beta and one for alpha. Thus this requires two instances, this can be seen as clunky and leaves room for potential developer/user mistakes when you want to transform a single component, e.g beta component.