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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...
The text was updated successfully, but these errors were encountered:
Problem 1
In pyscf 2.3.0 calling GDF as:
does not give the same results as
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)
iflda_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...The text was updated successfully, but these errors were encountered: