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9 Commits

Author SHA1 Message Date
Alexander Hampel 1e3578cac8 fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24) 2023-02-07 14:17:51 -05:00
Hermann Schnait 678fc126a8 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells 2022-03-01 12:11:18 -05:00
phibeck e2b9a94297 Bugfix for analyse_block_structure in sumk_dft 
This caused inconsistencies between the shapes of Hloc and density_matrix,
since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
 2022-03-01 12:11:04 -05:00
Alexander Hampel 378f743b09 Update for hdf5 structure reference 
- added missing corr to inequiv information
- added a Vasp specific section and added missing information
 2020-08-04 10:51:01 +02:00
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 a158fec7eb small fix to read_inp_from_h5 function of Sumk 
split things_to_read into req and optional properties. Only throw error
show warning if req parameters are missing.
 2020-07-31 11:52:42 +02:00
Alexander Hampel 9d94c78cba Merge branch 'unstable' into py3 
merge latest commit de163cce03 for
enhanced warning for set_Sigma if ReFreqMesh is too small into py3
 2020-06-23 11:24:08 +02:00
Alexander Hampel f27399758e Merge branch 'unstable' into py3 
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
 2020-06-23 10:53:52 +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