triqs_dft_tools.converters.wannier90.Wannier90Converter.__init__
- Wannier90Converter.__init__(seedname, hdf_filename=None, dft_subgrp='dft_input', symmcorr_subgrp='dft_symmcorr_input', misc_subgrp='dft_misc_input', repacking=False, rot_mat_type='hloc_diag', bloch_basis=False, add_lambda=None, w90zero=2e-06, reorder_orbital_and_spin_vasp5=False)[source]
Initialise the class.
- Parameters:
- seednamestring
Base name of Wannier90 files
- hdf_filenamestring, optional
Name of hdf5 archive to be created
- dft_subgrpstring, optional
Name of subgroup storing necessary DFT data
- symmcorr_subgrpstring, optional
Name of subgroup storing correlated-shell symmetry data
- misc_subgrpstring, optional
Name of subgroup storing miscellaneous DFT data.
- repackingboolean, optional
Does the hdf5 archive need to be repacked to save space?
- rot_mat_typestring, optional
Type of rot_mat used Can be ‘hloc_diag’, ‘wannier’, ‘none’
- bloch_basisboolean, optional
Should the Hamiltonian be written in Bloch rather than Wannier basis?
- add_lambdalist of floats, optional
Add local spin-orbit term
- w90zerofloat, optional
Threshold on symmetry checks of Hamiltonian and rot_mat
- reorder_orbital_and_spin_vasp5bool, optional
Is false for output from VASP 6 and Quantum Espresso Reorder orbitals and spins from the VASP 5 convention of first all orbitals with up and then all orbitals with down to the “usual” convention of every up orbital immediately being followed by its corresponding down orbital