2pdm 1_2_1 C_CD_D verified
H2O 1_2_1 verified
C2 0_3_1 verified
C2 1_3_0 verified
started changes for general npdm spin-adaptation
arbitrary op-string spin-adapted transformation implemented and tested for 0_4_0 (minus sign wrong) and 1_3_0
implemented arbitrary spin-adapt transformation, including re-ordering of spin-orbit indices; seems to work for almost all tests so far.
added lhs_dot_rhs pattern edge cases for 2pdm; not fully debugged
2pdm fully working and tested with C2 and H2O with arbitrary spin_adaptation
added assert for duplicate elements
bugs fixed with new test case h2o_michel; edge cases + issues when constructing 3-index CDD operators
clean up
clean up
clean up
clean up and preparation for 3-index implementation
progress on exact 3-index operator implementation
progress with exact 3-index operators
exact CCD implemented and tested for i=j=k with 2PDM; small errors (1e-5)...
building 2-index ops in CSF space as a product of 1-index. No errors. Can we now re-examine 3-index case?
exact 3-index CCD tested -- and works -- for 2PDM (i=j=k) with Michels h2o