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dft_tools/test/python
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the-hampel de701d17af use IBZ kpoint list for writing GAMMA vaspgamma.h5 
* use IBZ kpoint list for writing GAMMA vaspgamma.h5
* make vaspgamma.h5 default
* write n_k_ibz into dft_misc_input so in can be used inside of sumk
* write n_k_ibz into seed.ctrl json file
* change ref h5 files for VASP tests by adding n_k_ibz
* add new svo converter test
2025-01-09 12:01:23 +01:00
..
elk
Fix compatibility against numpy 2.0
2024-06-21 11:47:39 -04:00
plovasp
use IBZ kpoint list for writing GAMMA vaspgamma.h5
2025-01-09 12:01:23 +01:00
w90_convert
read wannier centres and symmetry kpath from w90 (#253)
2024-06-03 15:00:01 -04:00
w90_optics
feat: optical prop with Wannier90 and WannierBerri
2023-03-23 12:24:38 -04:00
analyse_block_structure_from_gf2.py
[feat] improved standard behavior of block struct (#248)
2024-02-26 14:50:24 -05:00
analyse_block_structure_from_gf.py
[feat] improved standard behavior of block struct (#248)
2024-02-26 14:50:24 -05:00
analyse_block_structure_from_gf.ref.h5
[feat] improved standard behavior of block struct (#248)
2024-02-26 14:50:24 -05:00
basis_transformation.py
[fix] U_matrix renamed to U_matrix_slater e7310c8
2023-06-02 10:15:29 -04:00
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_density_correction.py
[fix] calc_density_correction: see issue #250
2024-03-15 20:46:55 -04:00
calc_mu.py
[feat] add option to use DLR mesh in Sumk (#254)
2024-05-26 20:35:41 -04:00
CMakeLists.txt
feat: optical prop with Wannier90 and WannierBerri
2023-03-23 12:24:38 -04:00
dc_test.py
[feat] improved standard behavior of block struct (#248)
2024-02-26 14:50:24 -05:00
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
sr2ruo4_transp.ref.h5
test: correct broken tests and append new one
2023-03-23 12:26:22 -04:00
SrIrO3_rot.h5
Elk Transport code and subsequent updates (#229)
2023-01-04 17:16:57 -05:00
srvo3_Gloc.py
[feat] add option to use DLR mesh in Sumk (#254)
2024-05-26 20:35:41 -04:00
srvo3_Gloc.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
srvo3_spectral.py
doc, log and minor updates
2023-06-19 14:34:47 +01:00
srvo3_spectral.ref.h5
vectorize loop over frequencies in spaghettis
2021-10-13 17:37:33 -04:00
srvo3_transp.py
[fix] update mpi.all_reduce calls 52bccac
2023-06-02 10:51:48 -04:00
srvo3_transp.ref.h5
test: correct broken tests and append new one
2023-03-23 12:26:22 -04:00
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
[feat] improved standard behavior of block struct (#248)
2024-02-26 14:50:24 -05:00
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
refactor & fix: merge the two read functions and small fixes
2023-03-23 12:57:15 -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