Ask for extracting one particle reduced density matrix from results files


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Posted by Kerk Niu on March 15, 2022 at 08:01:58:

Hello, I want to know how to extracte one- and two- reduced density matrix from results files, after accomplishing DMRG-SCF. I used "python oneptdm_su2.py xxx.results.h5" to get one- rdm successfully, but failed to get two- rdm using "python
twoptrdm.py xxx.result.h5". Could you give me some advice?
Thanks


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if B is 1s22s22p1, what is Li?

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