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Bug in HF embedding code #78

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chmwzc opened this issue Jan 31, 2024 · 1 comment · Fixed by #80
Closed

Bug in HF embedding code #78

chmwzc opened this issue Jan 31, 2024 · 1 comment · Fixed by #80
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@chmwzc
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chmwzc commented Jan 31, 2024

Bug discovered while working with my Dec 2023 RAP attachment students. The following code throws an AssertionError:

from qibochem.driver import Molecule
from qibochem.ansatz import hf_circuit

# Molecule
mol = Molecule(xyz_file="../lih.xyz")
mol.run_pyscf()

mol.hf_embedding(frozen=[0, ])

I should have the fix already, but want to wait for #72 to be merged first.

@chmwzc chmwzc added the bug Something isn't working label Jan 31, 2024
@chmwzc chmwzc self-assigned this Jan 31, 2024
@damarkian
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Thanks @chmwzc . I have merged #72 so please proceed.

@chmwzc chmwzc mentioned this issue Feb 7, 2024
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@chmwzc chmwzc linked a pull request Feb 7, 2024 that will close this issue
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