pyscf / pyscf/gpu4pyscf

Some issues while using gpu4pyscf.properties.polarizability.

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Since Jan 31, 2025.

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Description

I have some questions because I encountered some problems while using gpu4pyscf.properties.polarizability.

I tested it with a simple molecule (H2O) in both RKS and UKS cases. (Similar errors occurred in gpu4pyscf/properties/tests/test_polarizability.py.)

  1. RKS case
AttributeError: 'RKS' object has no attribute 'gen_response'

The above error occurs. I confirmed that gpu4pyscf/scf/_response_functions.py is defined in gpu4pyscf as in pyscf, but I confirmed that the above error occurs.

  1. UKS case
File ~/.local/lib/python3.10/site-packages/gpu4pyscf/properties/polarizability.py:71 in eval_polarizability
fx = gen_vind(mf, mo_coeff, mo_occ)

File ~/.local/lib/python3.10/site-packages/gpu4pyscf/properties/polarizability.py:32 in gen_vind
nao, nmo = mo_coeff.shape

ValueError: too many values ​​to unpack (expected 2)

The above error occurred. It seems to be an error that occurs when trying to read the MO coefficient of UKS in the same format as RKS.

If possible, could you please review this issue and apply the necessary fixes when you have time? I would be very grateful for your help. Thank you for your support!

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