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dft_tools
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193 Commits

Author SHA1 Message Date
Michel Ferrero 93ce1abad0 [transport] Minor fixes, all tests now pass 2014-12-09 17:01:04 +01:00
Michel Ferrero 287c44116b [transport] Delete obsolete SumK_Transport files 2014-12-09 17:01:01 +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
Manuel Zingl e1b8c4757b [transport] API changes 2014-12-09 17:00:49 +01:00
Manuel Zingl 9283702fc1 [transport] Change names, correct some issues in merge 
Simplify writing/reading from h5
 2014-12-09 17:00:46 +01:00
Manuel Zingl cc82ba2d5a [transport] Case Sigma=0 included (LDA_only) 
Some other minor corrections.
 2014-12-09 17:00:41 +01:00
Manuel Zingl 2ee744854e [transport] Divide transport into appropriate files 
Put functions of the initial transport files to the appropriate places in
wien2k_converter and sumk_dft_tools
 2014-12-09 17:00:29 +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 172de04bff Updated template script 2014-11-26 17:38:05 +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 27b050e5c8 Declare variable before bcast 2014-11-25 17:46:04 +01:00
Manuel Zingl acfd19fa87 Add mpi import in converter_tools (related to issue #23) 2014-11-20 14:25:07 +01:00
Priyanka Seth 376d9b3693 Fix #23 : repack error, add path to hdf5 2014-11-19 18:50:53 +01:00
Priyanka Seth be69c7345b Fix save function and call in init 2014-11-19 16:54:13 +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 86caf32a78 Started work on lattice_gf 2014-11-17 14:53:51 +01:00
Priyanka Seth 5ad2acfee6 More minor changes 2014-11-17 14:45:24 +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 4cb0d67e02 Tidy up of indices 2014-11-16 18:03:53 +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 628f774234 Tidy up of trans_basis 2014-11-16 18:03:53 +01:00
Priyanka Seth c23f6fd720 Tidy up of unused functions in sumk_lda 2014-11-16 18:03:53 +01:00
Priyanka Seth 88d3784c20 Remove all instances of map, map_inv, map_ind 2014-11-16 18:03:52 +01:00
Priyanka Seth 2126541774 Use solver_to_sumk and solver_to_sumk_block instead of previous maps 2014-11-16 16:00:20 +01:00
Priyanka Seth b05c5c443a Introduce new maps sumk_to_solver and solver_to_sumk 
They take (block,inner)_sumk -> (block,inner)_solver,
and encode all the information contained in map, map_inv,
and map_ind. These functions will be cleaned up soon.
 2014-11-16 16:00:13 +01:00
Priyanka Seth 01eaad306a Rename gf_struct_corr to gf_struct_sumk 2014-11-14 11:26:21 +01:00
Priyanka Seth 6708788ed7 Variable name changes for clarity and consistency 2014-11-14 09:43:59 +01:00
Priyanka Seth 0114562baa Shortened calc_density_correction, more tidying up 2014-11-14 09:41:03 +01:00
Priyanka Seth a7f2a5096f Move repeated converter functions in converter_tools.py 2014-11-14 09:41:03 +01:00
Priyanka Seth 0bb1a45afb Tidying up 2014-11-14 09:41:03 +01:00
Priyanka Seth f36e6277d5 Replaced "== None" with "is None" for other py files 2014-11-14 09:41:02 +01:00
Priyanka Seth 56982abf2b Updated example script 2014-11-14 09:41:02 +01:00
Priyanka Seth 3b74a5c80a Added dmft_output to clear_lda_output.py 2014-11-14 09:41:02 +01:00
Priyanka Seth 1e4b103ba7 Fix in reading in sumk_lda 2014-11-14 09:41:02 +01:00
Priyanka Seth 948db7744f Fix to update_archive script 2014-11-13 11:43:29 +01:00
Priyanka Seth 2f7b170e78 operators.operators2 --> operators 2014-11-12 16:49:49 +01:00
Priyanka Seth a2f9690d69 Replaced "== None" with "is None" and similarly for "is not" in U_matrix 2014-11-10 10:39:01 +01:00
Priyanka Seth 8d44e5ce91 SumK generated output in new group 'lda_output', cleaning up. 
* updated update_archive.py script to move output elements out
* added clear_lda_output.py script to restore state of converter generated h5
 2014-11-07 18:01:00 +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 4ae17571a9 Moved out text file reading of Sigma from sumk_lda_tools 2014-11-05 15:56:40 +01:00
Priyanka Seth 9793daf86b Change execs to setattr, getattr, etc 2014-11-05 15:56:33 +01:00
Priyanka Seth abd087e674 Tidying up 
* Replace <<= with <<
* Reordering in put_Sigma
* Remove all instances of wien2triqs in doc
 2014-11-05 15:55:55 +01:00
Priyanka Seth 56162a72bf U_matrix fix 2014-11-02 21:44:17 +01:00
Manuel Zingl 23096e0e76 Current version of transport code (to be deleted later) 2014-10-28 10:22:44 +01:00
aichhorn 8251d76553 First draft of reference manual 2014-10-28 09:38:06 +01:00