Update MCSCF density fitting example#259
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- Fix isinstance check, eris_sp['h1eff'] is NPArrayWithTag by lib.numpy_helper while eris_sp['cvcv'] is plain np.array - Truth value of np.array is ambiguous, use .any() here - Allow deprecated pttype = NEVPT2 and check for valid pttype - Handle the case with existing int directory - Fix execute call for NEVPT2
k-EA-GCCSD diagonal correction and test
Conflicts: pyscf/pbc/df/test/test_fft.py pyscf/pbc/scf/khf.py pyscf/pbc/scf/krohf.py
Small fixes in dmrgci and icmpspt
mf._cderi requires the h5py file object ("file1"), not the
dataset object ("file1['j3c']"). Obsolete API?
bogdanoff
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Apr 8, 2021
Update MCSCF density fitting example
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In examples/mcscf/41-mcscf_custom_df_hamiltonian.py; mf.with_df._cderi appears to require a h5py file object ("file1"), not the dataset object ("file1['j3c']"). Old API?