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  • askhl's avatar
    add UPF setup plotting tool. Might improve this to be a general setup... · eeff17d1
    askhl authored
    add UPF setup plotting tool.  Might improve this to be a general setup plotting tool soon.  Modify setup objects so that calculations can (hopefully) run even if number of projectors (pt_j) and physical states (f_j, n_l etc.) do not correspond.  This is done by introducing a list l_orb_j of l values of states, which may differ from l_j of the projectors.  Fix (hopefully) atomic Hamiltonians for norm-conserving UPF pseudopotentials.  Fix several problems related to upf parsing and funny format issues.  Use atompaw to generate atomic orbital basis when no atomic basis sets are available in the upf file.  Things are still rather messy, sorry.
    eeff17d1