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Check that requested core level is allowed by pseudopotentials #325

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jtv3 opened this issue Dec 12, 2023 · 0 comments
Open

Check that requested core level is allowed by pseudopotentials #325

jtv3 opened this issue Dec 12, 2023 · 0 comments
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jtv3 commented Dec 12, 2023

In the OPF stage the code should make sure that the core level requested (for XAS, XES, RIXS) is actually a core level according to the pseudopotentials that are being used. For instance, many pseudos include semi-core states, which means if you requested the M edge of a 3d transition metal the code will crash in the SCREEN stage.

@jtv3 jtv3 self-assigned this Dec 12, 2023
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