6 Commits

Author	SHA1	Message	Date
Oleg Peil	aa0162d810	[test] adjust NiO reference h5-file	2023-03-27 18:55:59 +02:00
Oleg Peil	67188b4a43	[test] add test of NiO with two correlated shells	2023-03-27 11:07:02 +02:00
Oleg Peil	b536d20330	[test] fix tests of LuNiO3 and SrVO3 after changes	2023-03-27 11:06:10 +02:00
AlynJ	c202286341	Elk Transport code and subsequent updates (#229) ... * elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>	2023-01-04 17:16:57 -05:00
Alexander Hampel	af8cde628e	small adjustments to Vasp converter (closes #146) ... * 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	2020-08-03 12:39:34 +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