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dft_tools/test/python
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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
..
elk
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
plovasp
fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24)
2023-01-23 15:40:57 -05:00
w90_convert
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
w90_optics
feat: optical prop with Wannier90 and WannierBerri
2023-03-23 12:24:38 -04:00
analyse_block_structure_from_gf2.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
analyse_block_structure_from_gf.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
analyse_block_structure_from_gf.ref.h5
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
basis_transformation.py
reverting previous commit, not compatible with TRIQS/unstable
2023-02-01 10:05:30 +01:00
blockstructure.in.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
blockstructure.py
remove gf_struct_flatten function and replace with triqs version
2022-03-09 09:15:10 -05:00
blockstructure.ref.h5
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
calc_mu.py
add calc_mu test and pep8 format
2023-03-21 09:34:49 -04:00
CMakeLists.txt
feat: optical prop with Wannier90 and WannierBerri
2023-03-23 12:24:38 -04:00
dc_test.py
outsource calc_DC_from_density into util.py and cleanup
2023-03-21 09:34:49 -04:00
hk_convert_hamiltonian.hk
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
hk_convert.py
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
hk_convert.ref.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
NiO.ref.h5
Corrections for new calc_dc and calc_mu
2023-03-21 09:34:49 -04:00
NiO.ref.h5_copy
Corrections for new calc_dc and calc_mu
2023-03-21 09:34:49 -04:00
sigma_from_file.py
start changelog for unstable and fix python test
2022-07-07 09:33:16 -04:00
sigma_from_file.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrIrO3_rot.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
srvo3_Gloc.py
fixed tests to work with dev version of triqs
2021-05-26 17:59:50 -04:00
srvo3_Gloc.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
srvo3_spectral.py
fix spaghettis function and update test
2022-04-20 11:36:10 -04:00
srvo3_spectral.ref.h5
vectorize loop over frequencies in spaghettis
2021-10-13 17:37:33 -04:00
srvo3_transp.py
fix transport test, allow for parallel execution of tests
2022-04-20 11:36:10 -04:00
srvo3_transp.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3_Sigma_transport.h5
fix transport test, allow for parallel execution of tests
2022-04-20 11:36:10 -04:00
SrVO3_Sigma.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3_spectral.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
SrVO3.ctqmcout
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.oubwin
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.outputs
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.parproj
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.pmat
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.ref.h5
Corrections for new calc_dc and calc_mu
2023-03-21 09:34:49 -04:00
SrVO3.ref.h5_copy
Corrections for new calc_dc and calc_mu
2023-03-21 09:34:49 -04:00
SrVO3.struct
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.sympar
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3.symqmc
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
sumkdft_basic.py
fix bugs and tests
2022-04-20 11:36:10 -04:00
sumkdft_basic.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
w90_convert_fermienergy.py
Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis
2022-04-15 10:51:37 -04:00
w90_convert_LaVO3.py
Split wannier90 tests up
2022-04-19 17:03:49 +02:00
w90_convert_SrVO3_col.py
Split wannier90 tests up
2022-04-19 17:03:49 +02:00
w90_convert_SrVO3_soc.py
Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
2022-10-19 11:28:33 +02:00
w90_convert_SrVO3_t2g_col.py
Split wannier90 tests up
2022-04-19 17:03:49 +02:00
w90_optics_Sr2RuO4.py
feat: optical prop with Wannier90 and WannierBerri
2023-03-23 12:24:38 -04:00
wien2k_convert.py
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
wien2k_convert.ref.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00