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mirror of https://github.com/triqs/dft_tools synced 2025-05-03 21:54:57 +02:00

5 Commits

Author SHA1 Message Date
Alexander Hampel
2a8acf45a3
new VASP 6.5.0 hdf5 support capability (#262)
* [vasp] read fermi from vasp h5 archive and write deltaN to vasp h5 archive
* Reading vasptriqs.h5 file; reading GAMMA file for non-collinear full csc
* fix read error for tetrahedron data and eigs properties
* write deltaN only to vasp h5 if present, write to GAMMA text file only for old interface
* support symmetries at DFT level in VASP
* use IBZ kpoint list for writing GAMMA vaspgamma.h5
* make vaspgamma.h5 default
* write n_k_ibz into dft_misc_input so in can be used inside of sumk
* add new svo converter test

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Co-authored-by: Dario Fiore Mosca <fiosca@Darios-MacBook-Air.local>
2025-01-09 20:44:31 +01:00
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