LCPQ/dft_tools
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1,243 Commits 10 Branches 21 Tags 85 MiB
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10 Commits

Author SHA1 Message Date
harrisonlabollita
b15e9bef03 docstring fro init_dmftpr 2021-11-16 06:59:32 -07:00
Alexander Hampel
b16374be5f add init_dmftpr to cmake lists and adapt documentation 2021-11-09 08:27:04 -05:00
Harry LaBollita
0d25d7eb15 Update bin/init_dmftpr 
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
 2021-11-08 17:03:33 -05:00
Harry LaBollita
0c4c63f917 Update bin/init_dmftpr 
Co-authored-by: Hermann Schnait <42941106+hschnait@users.noreply.github.com>
 2021-11-08 17:03:33 -05:00
harrisonlabollita
ab7d2f5151 add basis from file 2021-11-08 17:03:33 -05:00
harrisonlabollita
df7c885705 fixed edge cases 2021-11-08 17:03:33 -05:00
harrisonlabollita
5ff53d6dc6 minor tweaks 2021-11-08 17:03:32 -05:00
harrisonlabollita
27f642b11d helper script to write inmdftpr file 2021-11-08 17:03:32 -05:00
Alexander Hampel
a1b5421864 fix for python binary, c order for arrays, and NiO tutorial 2021-08-16 12:51:55 -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