I/O modules #130
I/O modules #130
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Dec 4, 2025
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- Reorganize i/o modules
- Improve ORCA interface
- Improve Metatensor interface
- Reorder MOs/DMs from Gaussian format
- Parce Turbomole MOs files
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after #128 |
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todo: check turbomole sign convention |
| return scf.uhf.make_rdm1(c, occ) | ||
| else: | ||
| return scf.hf.make_rdm1(c, occ) |
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for compatibility's sake, you probably should add the ao_repr=True keyword, if it is accepted by those make_rdm1 functions
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it's to ensure that the rows/columns of the RDM correspond to atomic orbitals, not molecular/natural orbitals
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ah I see but in pyscf ao_repr is an argument for post-HF make_rdm1()s only
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so if I understood your suggestion correctly we keep this function as is?
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well, if it rejects the argument altogether then yes, keep it as is.
I know that for mol.RHF().run().make_rdm1() I can (and do) use it though.
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Oh I see, it swallows kwargs I think.
ao_repr=False returns the same though, so I think it would be rather confusing
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@liam-o-marsh do you think i can merge? |
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I only found documentation fixes this time
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@liam-o-marsh is it better now? |
