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dft_tools/test/python
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Alexander Hampel 23723bc580 [vasp] change normion default to False 
In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
2023-07-24 11:30:39 -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
Elk Transport code and subsequent updates ()
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
[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 ()
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
[fix] issue correctly use beta when calling density on MeshReFreq
2023-06-28 16:18:43 -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 ()
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 ()
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
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 ()
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
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 ()
2023-01-04 17:16:57 -05:00