* typos and subbed check in spin polarized calculations for quantum espresso with a warning when computing the deltaN
* fixed typos in comments
* removed legacy mode maintaining only compatibility layer and switched to old (<3.10) python syntax
* added target density output in mu finder for brent and newton, refactored tunit test for DC, changed some comments
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
Default behavior unchanged. If parameter kpts_to_write is given and if dm_type=='vasp', only the selected k points are written to the density correction GAMMA file.
Can be used for running Vasp with symmetries, where Vasp requires only the density correction from the irreducible Brillouin zone.
* For density correction in vasp, added option to select kpoints
* Made docstring of calc_density_correction clearer
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.
* adding kpts_basis, kpts, and kpt_weights to h5 dft_input
* read these properties as optional arguments in Sumk_dft.py
* change accordingly the ref h5 files for vasp converter test
* soon all converters are demanted to store those properties
* bz_weights should then be replaced by kpt_weights
* closes PR #146
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
