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AlynJ ad8c4e75fe
Elk converter (#151) 
Adding Elk-TRIQS interface (first iteration) 

This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. 

The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.

The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.

List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
2020-10-09 08:35:28 -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 added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
w90_convert_wannier.ref.h5 added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
w90_convert.py added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
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