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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Natural orbitals for RAS-CI calculation? #247

Open duykhoidang opened 2 years ago

duykhoidang commented 2 years ago

Is it possible to print natural orbitals for all states calculated in a RAS-CI calculation?

shiozaki commented 2 years ago

As far as I see, there is no implementation of RDMs in the program as of now. If you are motivated, you can easily implement it in src/ci/ras. For natural orbitals, one only needs 1RDM (once you get 1RDM, diagonalize it and multiply the MO coefficients with the result of the diagonalization), which can be picked up from the code that applies the 1-body part of the Hamiltonian. Unfortunately, I will not be able to write this code for you due to time constraints.