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Question in code performance #124
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You can obtain a SO version of the ERI; however, the symmetry rules become much more complex. Interestingly it's often not favorable to transform ERIs in SCF settings as it is more costly to perform the transform than using the AO basis. Naively the AO -> SO ERI transform is N^5 and prevents a number of sparsity considerations. Psi4 for example only considers transforms to the SO basis for correlated methods such as CC. As Psi4NumPy isn't about performance we would definitely consider a PR which uses the SO basis for ERIs! |
Ah ,that makes sense. Is there an example of how to do that? I tried to do the following basis transformation which works for AO->MO, but it seems does not do the trick for the AO->SO. |
This might be a simple question. Why here we do not use the I_AO in symmetry orbital basis which has smaller dimension? Is it because there is no way to get symmetry orbital version of ERI tensor?
psi4numpy/Self-Consistent-Field/RHF_symmetry.py
Line 178 in 0d2b091
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