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345fd14a39
dft_tools/python/triqs_dft_tools
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phibeck 345fd14a39 feat: optical prop with Wannier90 and WannierBerri 
All existing transport features from SumkDFTTools are now integrated in sumk_dft_transport.py as functions.

    feat: new code = "wannier90"
    refactor: free functions instead of sum_k members

If code is chosen as wannier90:

    feat: compute transport function
    feat: compute OC in Wannier or Hamiltonian basis
    feat: compute intra- and interband contributions separately in OC
2023-03-23 12:24:38 -04:00
..
converters fix: fix f2py command for numpy ver >1.22 2023-01-23 15:57:53 -05:00
__init__.py synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
block_structure.py fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-23 15:40:57 -05:00
clear_h5_output.py synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00
CMakeLists.txt Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2021-02-03 11:03:08 -05:00
sumk_dft_tools.py feat: optical prop with Wannier90 and WannierBerri 2023-03-23 12:24:38 -04:00
sumk_dft_transport.py feat: optical prop with Wannier90 and WannierBerri 2023-03-23 12:24:38 -04:00
sumk_dft.py add calc_mu test and pep8 format 2023-03-21 09:34:49 -04:00
symmetry.py update documentation to use autosummary 2022-03-02 14:13:12 -05:00
trans_basis.py Update trans_basis for new gf_struct convention. 2022-03-08 17:47:36 +01:00
util.py outsource calc_DC_from_density into util.py and cleanup 2023-03-21 09:34:49 -04:00
version.py.in synchronize dfttools with app4triqs structure 2020-06-10 17:45:53 +02:00