LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity
151 Commits 10 Branches 21 Tags 87 MiB
0aed9c681f
Commit Graph

151 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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
Leonid Pourovskii
1df7476c93 [doc] corrections to tutorials 2015-04-02 17:22:09 +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
Priyanka Seth
7342e954dd [doc] restructured the h5structure.rst file 2015-03-11 17:41:39 +01:00
Priyanka Seth
ae8437f559 Fix in dft_dmft_cthyb.py 2015-03-11 15:24:41 +01:00
Priyanka Seth
9f08ec1d80 [doc] updates 2015-03-11 14:35:28 +01:00
Priyanka Seth
1a48a8afe1 Crucial fix to run_triqs template for parallel execution 2015-03-11 08:22:54 +01:00
Priyanka Seth
e115b1ce42 Update version number in CMakeLists.txt 2015-03-10 14:20:50 +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
4abd04bbee Modified doc and hk_convert test 2015-02-10 16:27:12 +01:00
Priyanka Seth
3eca36fa35 Remove cthyb dependency in test srvo3_Gloc 2015-02-10 14:28:11 +01:00
Priyanka Seth
54de186ebb Move oubwin, struct and outputs info into dft_misc_input 2015-02-10 11:55:44 +01:00
Priyanka Seth
3b3353e986 [doc] minor changes 2015-02-06 10:24:58 +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
Manuel Zingl
8cb45ddd45 Doc for transport calculations. 2015-01-16 13:55:44 +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
59837c68b2 More changes to template file. 2015-01-15 19:43:38 +01:00
Priyanka Seth
54827163ce Added function to compute U,J from F_k 2015-01-12 18:07:10 +01:00
Manuel Zingl
4249d7d9d3 Correction of a minor bug in transport code. 2014-12-23 13:03:01 +01:00
Manuel Zingl
b3b199bf40 Restore everything which was lost in rebase. 2014-12-19 11:53:06 +01:00
Manuel Zingl
fd7ab682a4 Split conductivity_and_seebeck, cleaning up, doc 2014-12-18 18:23:00 +01:00
Priyanka Seth
f24913b8a7 [transport] more minor changes 2014-12-18 18:23:00 +01:00