Add `TwoBodyElectronicIntegrals` notation conversion utilities
See original GitHub issueWhat is the expected enhancement?
Currently the TwoBodyElectronicIntegrals
matrices are expected to be given in chemistry notation. Utility methods to convert to and from the physics notation would be valuable additions to this class.
Analogous to this we may also be interested in utility methods to convert the SO
-basis matrices of the one- and two-body electronic integrals between the (currently required) blocked and interleaved spin formats.
@jlapeyre: I know that you previously worked on some utility methods for symmetry detection+conversion. Would you be interested in joining efforts to implement this enhancement?
Issue Analytics
- State:
- Created 2 years ago
- Comments:5 (5 by maintainers)
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Top GitHub Comments
@mrossinek There are some choices in how to arrange this. Here is one scenario.
A pattern that I see in Qiskit is to put some more generally useful functions in a file
xxx_utils.py
. Then call these from class or instance methods. Other people like to put everything inside a class if possible. The problem with the latter is it makes the code unavailable to users who have a workflow that we did not anticipate.