mirror of https://gitlab.com/QEF/q-e.git
a323a89b01
- variable oldvan deleted. I think everything should work as before, because both Q functions and the Herman-Skillman grid are correctly computed in this case as well, but cannot check it. The old Vanderbilt format is anyway really old, dating back to 20 years or so. - variable newpseudo merged into the upf% structure as upf%is_multiproj. I think I have reproduced exactly the previous behaviour but again cannot check it. I haven't checked the current logic (or lack thereof) of this variable, but a better logic would be to actually check whether the PP is multi-projector and in all cases (USPP and PAW as well as NCPP) |
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