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0d25aefc73
dft_tools/test/python
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alberto-carta 0d25aefc73 Corrections for new calc_dc and calc_mu 
* typos and subbed check in spin polarized calculations for quantum espresso with a warning when computing the deltaN
* fixed typos in comments
* removed legacy mode maintaining only compatibility layer and switched to old (<3.10) python syntax
* added target density output in mu finder for brent and newton, refactored tunit test for DC, changed some comments
2023-03-21 09:34:49 -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
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
CMakeLists.txt elk-interface bug fixes (#228) 2022-11-10 11:11:28 -05:00
dc_test.py Corrections for new calc_dc and calc_mu 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
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