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I'm currently working on calculating semiempirical local and nonlocal matrix elements for Ga. To proceed with my calculations, I need to extract specific parameters from the UPF (Unified Pseudopotential Format) file for Ga. I've encountered challenges in this process. I haven't found a solution yet. If anyone has insights or suggestions on how to efficiently read and extract the required parameters from a UPF pseudopotential file for Ga on FORTRAN, I would greatly appreciate your assistance. Thank you!

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For now, the UPF standard is defined on Quantum ESPRESSO's website. Looks like the documentation is for an XML-like format, but it will be (or has already been, that documentation is pretty old) converted to true XML later. If you really want to read the file as-is, that may be enough. An actual XML reader like FoXy (if your Fortran is >= 2008) might help.

Failing that, Quantum ESPRESSO deals with pseudopotential files with the upflib directory, which you can read here. In particular, the files write_upf_new.f90 and read_upf_new.f90 look like they will more or less explain what you need! (They should read either the XML or the older 2.1 format of upf files, too.)

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  • $\begingroup$ Hi elutionary, I'm still grappling with reading certain parameters like qfunc(mesh, composite_index) in Fortran 90, especially when composite_index = nb*(nb+1)/2. I'm trying to extract information like first_index, second_index, composite_index, and angular_momentum from a tag file. If the angular momentum values differ for the same composite number, I'm struggling to read both tag items. I've gone through around 80% of the Fortran 90 code but need further assistance. Any additional ideas would be greatly appreciated. I've shared my challenge with the community for input. $\endgroup$ Nov 14, 2023 at 18:44

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