I'll review this once it passes tests. test_cppe.py:test_cppe_tdscf_uhf is currently failing. Based on the error message, this has nothing to do with CPPE but represents an indexing error in the code. For a first debug attempt, I would recommend removing both CPPE and the comparison against reference energies, and make sure the TDSCF completes in the first place.

Let me know if you need assistance.

Gah! I didn't know about the pytest test cases (the standard tdscf-n set ran OK, somewhat surprisingly). A standard copy-paste and then missing one part that needed changing! I've corrected it.

My version of pytest is too old to run the tests (apparently) but extracting the various bits out of the pytest file and running that as a standard input file worked OK.

Tests are passing, excellent!

Please update output.ref for tdscf-7 and any of the other tdscf tests, so we can see how this PR changes the output printing.

I think that should have done the trick. (I ran the tdscf tests and then overwrote the respective output.ref files with the generated output.dat files.) I think the only differences are numerical errors during SCF and then formatting of the output. All final results should be unchanged.