[Docs] update gen_ham with UHF #339
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Signed-off-by: marwafar <[email protected]>
Signed-off-by: marwafar <[email protected]>
Signed-off-by: marwafar <[email protected]>
Signed-off-by: marwafar <[email protected]>
mawolf2023
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Nov 7, 2025
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I have thoughts on general organization, but will save those for later as discussed with Marwa.
| 0, | ||
| nele_cas=2, | ||
| norb_cas=3, | ||
| UR=True, |
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Is there any merit to just calling this option "UHF" rather than "UR"? May just be easier to remember.
| Note that we use the same API but,toggle `MP2=True` and `integrals_natorb=True`. | ||
| Note that we use the same API but,toggle `MP2=True` and `integrals_natorb=True`. This will generate the molecular orbitals from MP2 natural orbitals, and compute the Hamiltonian integrals in this basis. | ||
| This option is unallowed yet when using `UR=True`. When using `UR=True`, only UHF molecular orbitals are employed to generate the electronic Hamiltonian. |
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In this PR:
We added UHF examples in 'molecular_hamiltonians.rst', 'generate_molecular_hamiltonians.py'
This part of the doc covers the new update of UHF in #309