Today, I’ve mainly worked in finalizing the updates needed for volume method so that it works with the new bridge. The functions were modified slightly as well to follow the convention of asking for ccData inputs rather than the explicit values stored as attributes of the ccData objects.

There is one block in the pre-existing code that I am not entirely sure about – where TODO: ROHF is written. From what I know, under the format this electrondensity method is written, if the user decides to calculate the densities in an event homos are different for alpha and beta orbitals, user can simply use change how the input mocoefficients are spliced. This implementation is perhaps from when cclib was on SourceForge.

Then, I’ve started to write equivalent method that would work with pyquante2. Data structure and/or function names are slightly different but the overall structure is quite similar, so I should be able to finish this on Monday and work towards writing a better test (using cube files) should be possible mid next week. Happy holidays!