Draft of PNO Lambda CCD and CCSD #62
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merged main into local_hbar
…into pnoccsd_lambda
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…into pnoccsd_lambda
| print("Hoooo norm = %20.15f" % np.linalg.norm(self.Hoooo)) | ||
| print("Hvvvv norm = %20.15f" % np.linalg.norm(self.Hvvvv)) | ||
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| if ccwfn.local is None or ccwfn.filter is True: |
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If I recall correctly, we discussed in our group meeting last week (5/16) that you were going to move the if-branches to the highest level and put all the Local calls for ccwfn, cchbar, and cclambda into a separate sub-directory. Is that still the plan? I don't remember if we decided you'd handle that after the current PR, so please remind me.
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Yes, this is the plan after the current PR.
Description
Implementing the local representation of lambda at the CCD and CCSD level starting from the construction of the similarity-transformed Hamiltonian. This PR will allow calculations up to the lambda pseudo energy for any types of local correlation techniques.
Todos
Notable points that this PR has either accomplished or will accomplish.
Notes
For the PNO lambda implementation:
https://github.com/JoseMadriaga/Notes
Status