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Errors in examples due to compatability with pyscf 2.3.0/2.4.0 #159

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efertitta opened this issue Mar 21, 2024 · 1 comment
Open

Errors in examples due to compatability with pyscf 2.3.0/2.4.0 #159

efertitta opened this issue Mar 21, 2024 · 1 comment

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@efertitta
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efertitta commented Mar 21, 2024

Problem 1
In pyscf 2.3.0 calling GDF as:

mf = scf.KRHF(cell, kpt).density_fit()

does not give the same results as

mf = scf.KRHF(cell, kpt)
mf.with_df = df-df.GDF(cell, kpt)

The second approach is reliable (See pyscf/pyscf#1975)
The issue was solved in 2.4.0 but beware that most of Vayesta examples use the first notation

Problem 2
Example 61 will not work with pyscf 2.4.0 but it will 2.3.0
The error occurs in fold_scf(mf) if lda_as_hf.__dict__.update(lda.__dict__) is called as in the example. As a (rather ugly) workaround I tried to specify the entries of the dictionary manually (mo_occ, mo_coeff, mo_energy etc) and that worked...

@basilib
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basilib commented Apr 12, 2024

Could you please provide an example script. I can't reproduce these issues. Example ewf/molecules/61-lda.py works with the latest pyscf.

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