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QuantumATK => General Questions and Answers => Topic started by: rupen on September 5, 2023, 12:28

Title: mpsh eigenvalues corresponding to mpsh eigenstates
Post by: rupen on September 5, 2023, 12:28

where to find mpsh eigenvalues corresponding to calculated mpsh eigenstates in single-molecule junction device calculation??

Title: Re: mpsh eigenvalues corresponding to mpsh eigenstates
Post by: Anders Blom on September 7, 2023, 20:53

It's been a long time ago since this was discussed, and it's less supported than it was perhaps in ancient version of our code... But if you check the script projection.py at https://docs.quantumatk.com/tutorials/low_level_entities/low_level_entities.html#projecting-the-transmission, you can see in the line "w, v = scipy.linalg.eigh(H_dtb, S_dtb)" how to compute the eigenvalues (w) and eigenvectors (v).