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evangelistalab / forte

http://www.evangelistalab.org
GNU Lesser General Public License v3.0
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Relaxed density matrices #32

Open cuanto opened 7 years ago

cuanto commented 7 years ago

Hi,

It is posible to print the 2-RDM matrix for the following methods ACI,PCI,DSRG and MRCI methods ?

Best, Jose Luis

jeffschriber commented 7 years ago

Currently, there is no global option that controls RDM printing, but we could easily implement this feature for all CI-type methods.

jeffschriber commented 7 years ago

To be clear, the 1-RDM can be printed as a matrix, but the 2-RDM (which is a 4-index tensor) would be printed as a 4-column table, each column representing an active MO index.

cuanto commented 7 years ago

Ok, for example for the ACI/PCI/MRCI, should it be possible to use in combination with PCM solver ?

In that case for my program I only need the 2-RDM in a format like

i j k l value

the 4-column table is nice, then I can proccess the 2-RDM to obtain the 1-RDM, but if the 1-RDM can also be printed something like 2-column table

i j value

would be fine. It would be even better for me to obtain the CI expansion.

Best, Jose Luis