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dft_tools
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123 Commits

Author SHA1 Message Date
Leonid 43a9a715aa default input file names in the Fleur converter changed 2016-01-19 18:21:54 +01:00
Priyanka Seth 5450f0a050 Simplified fleur converter 2015-10-03 19:23:55 +02:00
Michel Ferrero 5ab1b5b802 Add a new converter from FLEUR 
This will be the converter for the FLEUR DFT code.
 2015-10-03 19:23:55 +02:00
Manuel Zingl 29d2bf8d50 sigma_from_file changed to read function of gf 
build_sigma_from_txt.py deleted as reading a gf
        from a file is now implemented in gf.local.tools
 2015-09-17 10:03:07 +02:00
Manuel Zingl cf7628065b Some changes in the usage of build_sigma_from_txt. 2015-08-24 14:47:08 +02:00
Manuel Zingl 61747745f4 New test added for build_sigma_from_txt.py 2015-08-21 12:24:54 +02:00
Manuel Zingl 00a775a93d analysis.rst done. Minor change in transport.rst 
I also described how one can read a self energy form a data
        file. However, this needs to be tested and also included
        in the reference manual. Maybe the function should move
        back into sumk_dft_tools!?
 2015-08-20 15:46:14 +02:00
Manuel Zingl 929b459681 Removes work around for issue #41 2015-08-10 16:14:51 +02:00
Manuel Zingl b6e33ecc23 Add more integrators for the transport integral 
It is now possible to use trapz, simps and quadl (with cubic
        spline) to perform the omega integration needed in the transport code.
 2015-07-28 17:21:13 +02:00
Manuel Zingl 6ecbf6720d Fix converter bug occuring in sp case. 
max(n_orbitals) changed to numpy.max(n_orbitals)
 2015-07-16 12:27:01 +02:00
Manuel Zingl ea7d0b1e81 Workaround for issue #41 2015-07-14 09:26:04 +02:00
Priyanka Seth 335dee2042 Fixes a bug when reading case.oubwin 
Code does not crash anymore if number of k-points differ
    in case.oubwin and case.klist. Added a warning.
 2015-07-07 15:26:04 +02:00
Manuel Zingl 60c6466ace Some changes wien2k_converter 
convert_bands_input and convert_parproj_input can now be called
    without calling convert_dft_input directly before.
 2015-07-07 15:08:53 +02:00
Priyanka Seth b24a836372 [sumk] import itertools for product 2015-07-02 15:17:33 +02:00
pdelange 6eef3bd172 fixed analyze_block_structure in sumk 
was buggy when the number of off-diagonal elements was larger than the number of orbitals
 2015-06-26 18:59:39 +02:00
Priyanka Seth 86b1461c52 Moved U_matrix to TRIQS library 2015-06-17 18:19:30 +02:00
Manuel Zingl 8bfc950cb1 [transport] Replacing Im(G) by 1/(2i)*(G-G^dag) 2015-05-27 10:43:40 +02:00
Oleg.Peil 0aed9c681f Fixed a small mistake in the calculation of cell volume 
There was an obious typo in the formula for cell volume

vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be ** 2 - c_ga ** 2),

where instead of 'c_be ** 2' there was 'c_be * 82'.
 2015-05-02 13:16:24 +02:00
Manuel Zingl aef5072cad Fixes a little bug in wien2k_converter.py 2015-04-30 19:05:24 +02:00
Priyanka Seth 79b4b426a8 Modify HDFArchive calls to 'r' where possible to handle corrupt files 2015-04-27 13:12:28 +02:00
Priyanka Seth 8dc42b08ae [doc] New documentation 
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
 2015-04-21 14:31:15 +02:00
Manuel Zingl 3d577c294e Fix for previous bugfix 2015-04-15 15:35:03 +02:00
Priyanka Seth a2dae173cf Fixed bug in lattice gf that appeared when dc was not used 2015-04-15 09:48:31 +02:00
Priyanka Seth 87523ef231 Fixed bug in cal_density_correction 2015-04-14 18:19:59 +02:00
Manuel Zingl b42a51fe17 Correcting another bug in dos_*_basis 
om_mesh was wrongly determined to zero (due to integer division...)
if no Sigma was given.
 2015-04-14 15:44:07 +02:00
Manuel Zingl 8d0bc912af Corrects bug in dos_wannier_basis 2015-04-14 14:45:32 +02:00
Priyanka Seth 74a19b72df Fixed bug in mesh construction of lattice GF. 2015-04-13 15:11:04 +02:00
Priyanka Seth e387f3ed21 [tools] Parallelize k sum in spaghettis 2015-04-04 12:41:25 +02:00
Priyanka Seth ceaabf50ae [sumk_dft_tools] Add option to pass specific file name in spaghettis. 2015-04-04 12:40:36 +02:00
Priyanka Seth 8b8ab0da3d Removed invert_Akw and fermi surface calculation from sumk_dft_tools 2015-04-04 12:40:26 +02:00
Manuel Zingl 54caa08069 Fixes two bugs in dos_*_basis 
1.) Missing minus
2.) wrong summation index i -> iom
 2015-03-30 17:49:46 +02:00
Priyanka Seth 335fd6cbc6 [converter] fix bug in misc_converter 2015-03-22 18:15:05 +01:00
Priyanka Seth 9585f6f482 [converter] removed n_k consistency check 2015-03-18 10:30:01 +01:00
Priyanka Seth 74b676f841 Clean up of sumk_dft_tools 2015-03-14 20:16:04 +01:00
Priyanka Seth 460219fb16 Fix subgroup name in clear_h5_output.py 2015-03-12 11:01:02 +01:00
Priyanka Seth d30abdd20e [sumk] total_density, extract_G_loc and lattice_gf have same options 2015-03-11 23:53:47 +01:00
Priyanka Seth cff9015362 [converter] rm debug statement 2015-03-11 17:52:41 +01:00
Manuel Zingl 1fbdf8bf38 Fix for issue #32 2015-03-03 18:43:50 +01:00
Manuel Zingl a24c7869b1 Corrects a bug in convert_misc_input 2015-02-24 18:14:05 +01:00
Manuel Zingl 8db46b16b5 Reading misc_input files only if present 2015-02-20 15:15:17 +01:00
Manuel Zingl c19babd33a Improve check of energy_window 2015-02-18 10:55:03 +01:00
Manuel Zingl 373764f680 Fix error in transport code, some modifications 2015-02-18 00:27:00 +01:00
Priyanka Seth 674059506f Minor clean up. 2015-02-10 16:35:12 +01:00
Priyanka Seth 54de186ebb Move oubwin, struct and outputs info into dft_misc_input 2015-02-10 11:55:44 +01:00
Manuel Zingl e0509ab741 Fix for minor bug, changes in transport test 2015-01-27 20:32:50 +01:00
Priyanka Seth fc742ffa3d Fixed bug in convert_bands_input 2015-01-22 14:15:29 +01:00
Priyanka Seth c1ac9c85c8 Unify notation in sumk_dft_tools. 
You *may* need to run
"pytriqs update_archive.py filename.h5 v1.2"
to update the archive if you have dft_parproj_input is present.
 2015-01-22 10:47:53 +01:00
Priyanka Seth da89062592 Consolidate rotloc and rotloc_all 2015-01-15 22:57:40 +01:00
Priyanka Seth aaa97f3d26 Consolidate downfold and downfold_pc 2015-01-15 22:57:40 +01:00
Priyanka Seth 54827163ce Added function to compute U,J from F_k 2015-01-12 18:07:10 +01:00