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dft_tools
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88 Commits

Author SHA1 Message Date
Priyanka Seth f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
Priyanka Seth c2b45180f0 [tests] update h5 files after vector writing change in triqs lib 2015-10-07 12:45:45 +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
Priyanka Seth 86b1461c52 Moved U_matrix to TRIQS library 2015-06-17 18:19:30 +02:00
Priyanka Seth ee71d8c7b9 hk_convert: fix test 2015-04-21 15:19:06 +02:00
Priyanka Seth 74b676f841 Clean up of sumk_dft_tools 2015-03-14 20:16:04 +01:00
Manuel Zingl 373764f680 Fix error in transport code, some modifications 2015-02-18 00:27:00 +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
Manuel Zingl e0509ab741 Fix for minor bug, changes in transport test 2015-01-27 20:32:50 +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
Manuel Zingl b3b199bf40 Restore everything which was lost in rebase. 2014-12-19 11:53:06 +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 cc3a9deaa8 [transport] Tidying up, API 2014-12-18 18:21:28 +01:00
Michel Ferrero 93ce1abad0 [transport] Minor fixes, all tests now pass 2014-12-09 17:01:04 +01:00
Manuel Zingl 6f6c8d1c56 [transport] Add transport test to CMakeLists.txt 2014-12-09 17:00:57 +01:00
Manuel Zingl 5c1783f692 [transport] Added new test case for transport code, some other minor changes 2014-12-09 17:00:53 +01:00
Priyanka Seth be562aa9ac Fix h5 following library changes 2014-12-09 15:59:46 +01:00
Priyanka Seth 3c6b3e3093 Fix typo in routine name convert_dmft_input 2014-12-09 12:26:00 +01:00
Priyanka Seth b90e1e80e2 Simplify SK construction 
* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
 2014-12-06 21:12:27 +01:00
Priyanka Seth ff6dd7ce73 [API] Changed form of shells and corr_shells to list of dicts. 2014-11-26 17:37:57 +01:00
Priyanka Seth 84bd1ed655 Allow for hdf filename that differs from dft data basename 2014-11-19 16:38:52 +01:00
Priyanka Seth 88f4105e5b Renamed everything from 'lda' to 'dft' 2014-11-18 11:44:14 +01:00
Priyanka Seth 5eaa27a946 Merge simple_point_dens_mat and density_gf into a single function density_matrix 
density_matrix takes as argument method == using_gf or using_point_integration
 2014-11-16 18:08:54 +01:00
Priyanka Seth 518cbccd8c Write shell equivalency information directly into h5 at conversion 
* changed shellmap and invshellmap to corr_to_inequiv and inequiv_to_corr
* update_archive now calculates and stores these quantities for old archives
 2014-11-16 18:03:53 +01:00
Priyanka Seth b672839f83 Tidy up of symmetry 
*changed map -> orb_map in symmetry to avoid using python keyword
 2014-11-16 18:03:53 +01:00
Priyanka Seth 8bbbe81c7d Converters clean up, new subgroup names 
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
 2014-11-05 15:56:40 +01:00
Priyanka Seth cd64a89311 Moved hamiltonians and set_operator_structure to pytriqs/operators. 
Also cleaned up tests accordingly.
 2014-09-27 00:10:30 +02:00
Priyanka Seth 2ff1905ce0 Changes to tests 2014-09-24 20:07:14 +02:00
aichhorn ec21b7bba4 added test for hk converter 2014-04-03 14:37:55 +02:00
aichhorn 243c40899e cleaned Kanamori interactions and double counting, updated doc accordingly 2014-03-31 18:13:48 +02:00
Michel Ferrero cd650884d3 Clean CMakeLists.txt 2013-08-07 16:30:09 +02:00
Olivier Parcollet 0e585ad9b4 First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00