Release Notes#

0.7.1-4#

The AngularMomentum.overlap() property will now warn the user, when this matrix is non-unitary.

Fixes the AngularMomentum operator further to also support cases where the number of beta-spin particles exceeds the number of alpha-spin particles.

The commutator methods were faultily trying to call normal_order() on their operands, which are not guaranteed to have this method. Now, they no longer call this method and instead it is up to the user to normal-order the result as needed.

Added the get_overlap_ab_from_qcschema() function which extracts the alpha-beta spin orbital overlap matrix from a QCSchema instance.

Fixes the following operators when dealing with non-orthonormal orbitals (for example when using unrestricted spin orbitals): - AnglarMomentum - s_plus_operator() - s_minus_operator() - s_x_operator() - s_y_operator()

To make the fix take effect, the new additional overlap argument needs to be provided to all of these operators.

Prior to this fix, none of the operators above were able to resolve any spin contamination and would yield misleadingly "clean" expectation values. See this issue for a more complete discussion.