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mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
dft_tools/python/triqs_dft_tools/converters
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
..
elktools Elk converter (#151) 2020-10-09 08:35:28 -04:00
plovasp small adjustments to Vasp converter (closes #146) 2020-08-03 12:39:34 +02:00
__init__.py Elk converter (#151) 2020-10-09 08:35:28 -04:00
converter_tools.py synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
elk.py Elk converter (#151) 2020-10-09 08:35:28 -04:00
hk.py renamed converters from app_converter.py to app.py 2020-06-23 11:13:00 +02:00
vasp.py changed fermi weights from np array complex to float in accordance with h5 structure 2020-11-24 16:35:27 -05:00
wannier90.py Revision of Wannier90Converter: 1) write the Hamiltonian in Bloch space 2021-02-05 14:41:59 -05:00
wien2k.py renamed converters from app_converter.py to app.py 2020-06-23 11:13:00 +02:00