Closed i-gianni closed 1 year ago
I managed to understand it myself. Thanks anyway.
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
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.