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4 Commits

Author SHA1 Message Date
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
sobeck
765bb6b3cb added new test in w90_convert.py for rot_mat_type='hloc_diag' 2020-08-17 19:31:32 +02:00
mmerkel
52d2159c18 Small bugfixes 2020-08-17 19:31:32 +02:00
Alexander Hampel
11d394fd5b synchronize dfttools with app4triqs structure
* 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
2020-06-10 17:45:53 +02:00