triqs_dftkit.wien2k.outband

Pure-Python generation of the dmftproj band-structure projector file (case.outband), replacing the -band path of the dmftproj Fortran executable (outband.f).

case.outband feeds the converter method convert_bands_input: it is the band-structure analog of case.ctqmcout. The correlated-shell projectors are built exactly as in ctqmcout.py (raw Alm/Clm projector -> rot_projectmat local rotation -> cubic/fromfile transmat -> Loewdin orthonormalization orthogonal_wannier_SO), but evaluated on a band k-path and written in the outband layout. case.outband also carries the raw radial-normalized Theta projector pr_orb%matn_rep for every included shell (the parproj.py path, no Loewdin) and the k-path labels.

Two band-mode differences from the ctqmcout path (dmftproj.f:557-581):

• nkband, the number of k-points along the plotted k-path, is read from <case>.klist_band (read_k_list.f). It is written in the header and drives the k-label block; the per-k projector/band data loop over the almblm nk, which is the single representative k-point lapw2 -almd writes in band mode.

• the Fermi energy is read from the LAST line of <case>.indmftpr, not from the almblm header; the band almblm keeps the eferm record as a placeholder that the reader skips (READ(iualmblm,*) with no target).

outband layout is outband.f:56-278: nkband, the per-spin per-k band counts, the Loewdin correlated projectors (DO ik, DO icrorb), H(k) eigenvalues, the included-orbital radial sizes, the raw Theta projectors, and the k-labels.

Functions

read_k_list(path)	nkband and the k-path labels from <case>.klist_band (read_k_list.f).
write_outband(case)	Read <case>.almblm{up,dn}, <case>.indmftpr, <case>.struct, <case>.dmftsym and <case>.klist_band and write <case>.outband in the dmftproj band format.