sobeck aeaebb04ae Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space ... for charge self-consistent calculations, and 2) spin-orbit coupling if bloch_basis = True: * if "seedname_u.dat" (and in case of disentanglement "seedname_u_dis.dat") present, write hopping in Bloch basis * "proj_mat" transforming from Bloch to orbital space * diagonal hoppings are directly read from "seedname.eig" * fermi weights and band_window of Wannier Hamiltonian are read from DFT output and "seedname.nnkp", written into new subgroup "dft_misc_input" * automatic calculation of "density_required" * implemented for Quantum Espresso (read from "seedname.nscf.out" if verbosity = 'high') and VASP (read from "OUTCAR"/"LOCPROJ") * spin-orbit coupling SO = 1 implemented * substitute k_mesh and bz_weights with kpts and kpt_weights, respectively (previous names kept for compatibility) * updated tests		2021-02-05 14:41:59 -05:00
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c++	Merge remote-tracking branch 'app4triqs-remote/py3' into py3	2020-06-10 18:04:59 -04:00
python	Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space	2021-02-05 14:41:59 -05:00
CMakeLists.txt	synchronize dfttools with app4triqs structure	2020-06-10 17:45:53 +02:00