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dft_tools
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193 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 d99e43161c Add some documentation 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
aichhorn ec414f40ff bugfixes in the transport doc 2015-10-02 13:47:46 +02:00
Manuel Zingl 31bf191cf8 Update analysis.rst (reading sigma from txt files) 2015-09-17 10:45:09 +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 9935aa552d Adding links to reference manual. Minor updates. 2015-08-20 18:39:30 +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
aichhorn 6a50b57c59 Removed bugs and some inconsistencies 2015-08-19 12:11:23 +02:00
Manuel Zingl 5456842824 Update for analysis.rst 
Not done yet...
 2015-08-18 18:56:59 +02:00
aichhorn 66392dfd94 changes in transport part to be compliant with the structure of HDFArchive save/load 2015-08-18 11:10:33 +02:00
aichhorn 3b344f4089 changed HDFArchive statments to avoid problems with TRIQS issue #245. Bugfixes for broken reference links. 2015-08-18 11:01:34 +02:00
Manuel Zingl e5fe091cef analysis.rst half done and some other minor changes 2015-08-17 19:08:05 +02:00
aichhorn 365f77d623 self consistent part updated 2015-08-14 15:12:35 +02:00
aichhorn 5ebedd8d85 removed conversion step from dmft single-shot description 2015-08-14 13:53:40 +02:00
aichhorn 6fff56fe8d new version of single-shot dft+dmft 2015-08-13 16:50:48 +02:00
aichhorn a7cc27cab3 complete rewriting of interface/conversion 2015-08-13 15:27:50 +02:00
aichhorn 495d2c2e63 fix in structure figure 2015-08-13 13:35:40 +02:00
aichhorn c0f91359e2 new fig for structure part 2015-08-13 13:33:18 +02:00
aichhorn 319f3f1aca updated developers list 2015-08-13 11:16:02 +02:00
aichhorn 210be63a32 wrote the structure part 2015-08-13 11:03:25 +02:00
aichhorn c83925e1d8 first draft of dft+dmft intro 2015-08-12 14:49:52 +02:00
aichhorn 91368c7036 updated install page 2015-08-11 16:54:29 +02:00
aichhorn c2e45b468c new welcome page 2015-08-11 13:48:39 +02:00
Manuel Zingl 929b459681 Removes work around for issue #41 2015-08-10 16:14:51 +02:00
Priyanka Seth 8911eac67c small fix to dft_dmft_cthyb.py 2015-08-03 16:40:39 +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
Manuel Zingl 8ecadc1167 Writing of .oubwin removed for dmftproj -band 2015-07-07 16:00:06 +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 cb792604b1 Replace h_loc -> h_int 2015-06-22 12:37:47 +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
Priyanka Seth d607f6c641 [doc] Precision on hk input file header 2015-05-18 14:01:32 +02:00
Priyanka Seth f7c2298eed [doc] added another faq 2015-05-04 14:48:22 +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 b2c3d6ddf6 [doc] added a faq 2015-04-23 11:04:12 +02:00
Priyanka Seth ee71d8c7b9 hk_convert: fix test 2015-04-21 15:19:06 +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