Add support for PDWF with external projectors #55
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When using external projectors, the projectors may be different from that in pseudo potentials. We should provide a list of projectors as input then calculate the corespoding num_wann, num_bands, and semicore_list.
Rename the `WannierProjectionType` type `ATOMIC_PROJECTOR_OPENMX` to `ATOMIC_PROJECTORS_EXTERNAL`, because the projectors do not necessarily come from OPENMX.
The old logic confused spin_orbit_coupling with spin_non_collinear, which did not affect the operation workflows because the spin_non_collinear in not implemented in the code. By handling this confused logic with the correct logic, it will facilitate future code extension (for non-collinear).
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qiaojunfeng
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Sep 26, 2024
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The
atom_proj_extinpw2wannier90is not only applicable to projectors in theopenMXformat, any reasonable projector that meets the file format rules can be used forPDWF. Therefore, I have renamedWannierProjectionType.ATOMIC_PROJECTORS_OPENMXtoATOMIC_PROJECTORS_EXTERNALand added some functions. Now, we only need to provide additionalexternal_projectors, and the workflow will automatically compute number of projectors and semicore lists, and do the calculation automatically.Format of
external_projectors: A dict of projectors for elementsFor non-spin-orbit-coupling projectors:
"F": [{"label": "2S", "l": 0}, {"label": "2P", "l": 1}],For spin-orbit-coupling projectors:
"F": [{"label": "2S", "l": 0, "j": 0.5}, {"label": "2P", "l": 1, "j": 0.5}, {"label": "2P", "l": 1, "j": 1.5}],