adc-connect / adcc / 22569841438

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push

github

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Commit Message

<S^2> calculation for UHF (#202)

* diffdm 2p: mp1 and mp2

* ssq operator and ssq reference state

* groundstate s^2

* mp2 <S^2>

* state <S^2>

* add ground state densities tests

* add <S^2> to state.describe()

* correctly sort terms in 2p state_diffdm

* state_diffdm test

* clean up

* add ReferenceState ssq test

* Apply suggestions from code review

Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>

* github comments

* ssq consistency tests

* write nabla in qchem savedir

* use unrestricted field of testcases for parametrization

* update reference data

---------

Co-authored-by: jonasleitner <80265962+jonasleitner@users.noreply.github.com>
Co-authored-by: Jonas Leitner <jonas.leitner1@gmx.de>

Run Details

1299 of 2028 branches covered (64.05%)

Branch coverage included in aggregate %.

189 of 207 new or added lines in 9 files covered. (91.3%)

1 existing line in 1 file now uncovered.

8100 of 10546 relevant lines covered (76.81%)

169654.55 hits per line