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dft_tools/test/python
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Sophie Beck 3122ab2a83
Updates of Wannier90Converter: (#169) 
Added:

substantial speed-up using MPI for Fourier transform
option to add a local spin-orbit term to t2g local Hamiltonian.
writing dft_fermi_energy to group 'dft_misc_input'
writing kpt_basis to group 'dft_input' if bloch_basis=True
writing kpts_cart to group 'dft_misc_input' if bloch_basis=True
Minor bugfixes:

bug can be caused by rounding of outer window limits if bloch_basis and disentangle =True, made error message clearer
2021-05-06 08:37:15 -04:00
..
plovasp
small adjustments to Vasp converter (closes #146)
2020-08-03 12:39:34 +02:00
analyse_block_structure_from_gf2.py
Fit tail explicitly in analyse_block_structure_from_gf2.py
2020-08-13 17:17:07 -04:00
analyse_block_structure_from_gf.py
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
analyse_block_structure_from_gf.ref.h5
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
basis_transformation.py
renamed w90 reference h5 archive
2020-08-17 19:31:32 +02:00
blockstructure.in.h5
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
blockstructure.py
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
blockstructure.ref.h5
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
CMakeLists.txt
Elk converter (#151)
2020-10-09 08:35:28 -04:00
EFERMI.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
EIGVAL.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
elk_convert.py
Elk converter (#151)
2020-10-09 08:35:28 -04:00
elk_convert.ref.h5
Elk converter (#151)
2020-10-09 08:35:28 -04:00
elk.in
Elk converter (#151)
2020-10-09 08:35:28 -04:00
GEOMETRY.OUT
Elk converter (#151)
2020-10-09 08:35:28 -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
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
KPOINTS.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
LATTICE.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
LaVO3-Pbnm_hr.dat
added new test in w90_convert.py for rot_mat_type='hloc_diag'
2020-08-17 19:31:32 +02:00
LaVO3-Pbnm.inp
added new test in w90_convert.py for rot_mat_type='hloc_diag'
2020-08-17 19:31:32 +02:00
LaVO3-Pnma_ef_hr.dat
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
LaVO3-Pnma_ef.inp
Merge branch 'unstable' into py3
2020-06-23 10:53:52 +02:00
LaVO3-Pnma_hr.dat
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
LaVO3-Pnma.inp
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
PROJ.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
sigma_from_file.py
Replace remaing occurances of SrVO3.h5 with SrVO3.ref.h5
2020-06-10 12:48:43 -04:00
sigma_from_file.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrIrO3_rot.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
srvo3_Gloc.py
renamed converters from app_converter.py to app.py
2020-06-23 11:13:00 +02:00
srvo3_Gloc.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
srvo3_transp.py
renamed converters from app_converter.py to app.py
2020-06-23 11:13:00 +02:00
srvo3_transp.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SrVO3_Sigma.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
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
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
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
removed SrVO3 now SrVO3.ref.h5 and changed the test
2020-06-10 18:17:16 +02:00
sumkdft_basic.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
SYMCRYS.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
test_w90_ef.py
renamed converters from app_converter.py to app.py
2020-06-23 11:13:00 +02:00
w90_convert_hloc_diag.ref.h5
Updates of Wannier90Converter: (#169)
2021-05-06 08:37:15 -04:00
w90_convert_wannier.ref.h5
Updates of Wannier90Converter: (#169)
2021-05-06 08:37:15 -04:00
w90_convert.py
Updates of Wannier90Converter: (#169)
2021-05-06 08:37:15 -04:00
WANPROJ_L02_S03_A0001.OUT
Elk converter (#151)
2020-10-09 08:35:28 -04:00
wien2k_convert.py
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00
wien2k_convert.ref.h5
synchronize dfttools with app4triqs structure
2020-06-10 17:45:53 +02:00