MohammadShakiba
commented
1 year ago The current commits are a good working code for generalizing computation of NACs in different spin channels and can be useful for triplet excited states as an example. The tests have been done for one of the recent Tutorials_Libra step3 tutorial as well as another test system with odd number of electrons for Taras's cybertraining workshop project. I will further test more calculations to check for many-body case and adapt the Tutorials_Libra in compchem-cybertraining.
In Step3 of cp2k interfacing-code, I modified some functions to account for systems with different numbers of electrons in alpha and beta channels. I have run tests on the examples, everything appears to work.