3
0
mirror of https://github.com/triqs/dft_tools synced 2025-05-01 04:34:57 +02:00

4 Commits

Author SHA1 Message Date
the-hampel
511589c0d5 [fix] fixes for latest dfttools version 2025-02-20 12:08:36 +01:00
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

---------

Co-authored-by: Dario Fiore Mosca <fiosca@Darios-MacBook-Air.local>
2025-01-09 20:44:31 +01:00
Alexander Hampel
b30559a212 [doc] fixes for Vasp interface and general doc fix 2023-06-19 17:30:02 -04:00
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