triqs_dftkit.vasp.symmetry.build_symmcorr

triqs_dftkit.vasp.symmetry.build_symmcorr(vasp_h5, corr_shells, transforms, SP, SO, sym=None)

Build the dft_symmcorr_input data for the correlated shells.

Parameters:

vasp_h5str

Path to vaspout.h5.

corr_shellslist of dict

Correlated shells (as built by the converter); each has ‘atom’, ‘l’, ‘dim’.

transformslist of (dim, 2l+1) arrays

Per-correlated-shell transformation matrix T mapping the real harmonics onto the correlated orbitals (the PLO TRANSFORM). One per corr shell.

SP, SOint

Spin-polarization and spin-orbit flags. Spin-orbit coupling (SO = 1) is not supported: the operations would have to act on the spinors too.

symdict, optional

Output of read_vasp_symmetry, to avoid reading vasp_h5 again.

Returns:

dict with keys n_symm, n_atoms, perm, orbits, SO, SP, time_inv, mat, mat_tinv

and additionally n_k_ibz, ibz_weights for the IBZ slicing.

Returns None if no symmetry data is available.