The DSRG-MRPT2 implementation #102
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Could you place some examples under the |
Thank you. I have added two examples. Please let me know if you would like me to include more. |
MatthewRHermes
approved these changes
Jan 23, 2025
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This is good and I'm not asking for more changes, but I just want to share some thoughts:
- A lot of the class methods in
dsrg_mrpt2.pyare really impure, which is a bummer because it might make it harder to play with the method by extracting various steps and combining them in new ways. - Along the same lines, some docstrings for some of the class methods would not be resented.
- This uses
np.einsuma lot. Is that efficient enough? Mightpyscf.lib.einsumhave better performance?
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This PR contains the implementation of the spin-adapted driven similarity renormalization group second-order multireference perturbation theory (DSRG-MRPT2) for strongly correlated systems.
Key features: