Tried to make the LASSI-PDFT faster by using the h5files #108
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LGTM! |
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Currently, the RDM generator for the LASSI or even the LASSIS does generate the RDMs for all the roots. In the current implementation, it is being called for in every state twice, and the cost is similar to LASSIS or LASSI diag. Hence, storing the rdms on the h5file once and then reading it for the rest of the calculation can cut the cost.