Open msnik1999 opened 4 months ago
ToDo:
To make the test pass, you should first rebase so that you make sure your code also is compiling&testing the macos-12 build
We should see what is missing to bring this from draft to mergeable PR
Does this PR depend on the the corresponding one (fractional occupation numbers) in mrcpp?
I think I addressed all issues and problems. This PR is dependent on the corresponding one in MRCPP.
Adding functionality for modifying the orbital occupancies to allow core hole calculations, e.g. for XPS core binding energy calculations. @lratcliff Also adding MOM/IMOM methods to assist these calculations.