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dft_tools
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193 Commits

Author SHA1 Message Date
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
Manuel Zingl 28d1de87a1 [transport] Fixes a bug in the calculation of A0 2014-12-18 18:23:00 +01:00
Manuel Zingl 14e200d0db [transport] Remove the storing of results hdf 2014-12-18 18:23:00 +01:00
Priyanka Seth 259fd64824 Merged lattice_gf_matsubara and lattice_gf_realfreq into single function 2014-12-18 18:22:51 +01:00
Priyanka Seth cc3a9deaa8 [transport] Tidying up, API 2014-12-18 18:21:28 +01:00
Priyanka Seth 6fb8d9c5cd Add wien2k convention to cubic U matrix transformation 2014-12-16 09:36:02 +01:00
Priyanka Seth d385ab8d86 Fix to calc_dc 2014-12-13 14:14:01 +01:00
Priyanka Seth 6f1ffdfb86 [transport] Preliminary tidiying up of transport converter 2014-12-09 17:01:14 +01:00
Michel Ferrero cf1099a8ce [transport] Minor changes lost in rebase 2014-12-09 17:01:10 +01:00