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)

Initialise the class.

Parameters:

seedname : string

Base name of Wannier90 files

hdf_filename : string, optional

Name of hdf5 archive to be created

dft_subgrp : string, optional

Name of subgroup storing necessary DFT data

symmcorr_subgrp : string, optional

Name of subgroup storing correlated-shell symmetry data

misc_subgrp : string, optional

Name of subgroup storing miscellaneous DFT data.

repacking : boolean, optional

Does the hdf5 archive need to be repacked to save space?

rot_mat_type : string, optional

Type of rot_mat used Can be ‘hloc_diag’, ‘wannier’, ‘none’

bloch_basis : boolean, optional

Should the Hamiltonian be written in Bloch rather than Wannier basis?

add_lambda : list of floats, optional

Add local spin-orbit term

w90zero : float, optional

Threshold on symmetry checks of Hamiltonian and rot_mat

reorder_orbital_and_spin_vasp5 : bool, 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