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qcscine / qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
BSD 3-Clause "New" or "Revised" License
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Clarification on RDMs storage #16

Closed i-gianni closed 1 year ago

i-gianni commented 1 year ago

Thanks to whoever will answer to this.

I am trying to use QCMaquis as a CASCI solver to interface with a CASSCF algorithm. To do so, I need to extract the 1- and 2-body RDMs from the result file. I would like to ask for clarification on how the RDMs are stored as none of the dimensions fit with the actual number of orbitals passed. I suppose that the "labels_num" array contains two columns corresponding to alpha and beta spinorbitals, but I can't find on any QCMaquis manual what the number of rows corresponds to. I would really appreciate a clarification. Thank you so much!

P.S.: I would kindly suggest to add a warning when a keyword from the input file is not recognized.

i-gianni commented 1 year ago

I managed to understand it myself. Thanks anyway.

mmoerchen commented 1 year ago

Hi,

sorry for the late reply. In order to store the RDMs more efficiently, we only store non-zero entries and the corresponding indices. We are currently working on python-bindings, to include QCMaquis also in existing Python-based workflows.

We are aware on the potential problems regarding the keywords from the input file and will address it in a future release.

Best, Max