LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
Code Issues Releases Wiki Activity
b8a667b3a1
dft_tools/test/python
History
Chia-Nan Yeh b8a667b3a1
read wannier centres and symmetry kpath from w90 (#253) 
This PR/ commit adds two new features to the w90 converter stored to the h5 archive: 
1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`. 
2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function. 

changes:
* read wannier centres and symmetry kpath from w90
* [fix] w90convert test after fix for kpt_basis stor

---------

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
2024-06-03 15:00:01 -04:00
..
elk fixed test 2023-04-17 11:05:27 +01:00
plovasp [vasp] change normion default to False 2023-07-24 11:30:39 -04:00
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