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move h5 ref page from dft_tools and update - #20

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the-hampel merged 2 commits into
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dev_doc_h5ref
Aug 6, 2026
Merged

the-hampel merged 2 commits into
unstablefrom
dev_doc_h5ref

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This PR brings the https://triqs.github.io/dft_tools/latest/h5structure.html documentation / reference card over to the converters where it belongs. I also let Claude verify and update all sections with the actual converter data generated.

The VASP converter wrote the number of spin channels 'ns' into
dft_symmcorr_input/SP instead of the SP flag, so a paramagnetic
calculation ended up with SP = 1 there while dft_input/SP = 0. Shift it
by one, as is already done in convert_dft_input().

This has no effect on any calculation: triqs_dft_tools.symmetry.Symmetry
reads SP but only uses it in commented-out code, and the VASP symmetry
group is a stub with n_symm = 0. The four VASP converter reference
archives are updated accordingly (dft_symmcorr_input/SP: 1 -> 0).

Also fix the documented shape of the wannier centres returned by
read_all_wannier90_data(), which are [n_spin_blocks, n_wannier, 3] and
not [n_spin_blocks, 3, 3].
The description of the hdf5 structure written by the converters lived in
the DFTTools documentation, but since the converters themselves now live
here, this is where it belongs. Move it over and rework it against the
archives produced by the test suite:

- state for every group which converter writes it, which converter and
  SumkDFT argument names it, and what reads it back, plus an overview
  table of all groups
- document the storage conventions (lists/dicts as subgroups, complex
  arrays with a trailing real/imag axis, n_spin_blocs, 1-based band
  indices, energy units)
- document the groups that were missing entirely: dft_misc_input,
  dft_symmcorr_input/dft_symmpar_input, dft_parproj_input,
  dft_bands_input, dft_transp_input, dft_contours_input, dft_update
- correct dft_input: 'irep' not 'irrep', n_reps/dim_reps are per-shell
  lists, T has dimension (2l+1)*(SO+1), proj_mat_csc has four indices
  over all shells, bz_weights is a deprecated duplicate of kpt_weights,
  and kpts/kpt_weights/kpt_basis are not VASP specific
- note where converters deviate: extra keys in shells/corr_shells, the
  W90 band_window layout, the Elk band_window spin count, dummy entries
  for T/dim_reps/n_parproj, and the VASP symmetry stub
- drop the stale reference to a Wien2k section in the H(k) part and
  point at triqs_dftkit.hk.Converter

The DFTTools side still has to be updated to drop its copy and link
here.
@the-hampel
the-hampel merged commit 9b20dec into unstable Aug 6, 2026
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