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dft_tools
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18 Commits

Author SHA1 Message Date
Nils Wentzell 9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
Olivier Parcollet d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
Priyanka Seth 390e8564b7 Minor clean up, pep-ified to allow doc compilation to run smoothly 2016-05-09 10:19:56 +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
Priyanka Seth 3c6b3e3093 Fix typo in routine name convert_dmft_input 2014-12-09 12:26:00 +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 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 628f774234 Tidy up of trans_basis 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 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 f36e6277d5 Replaced "== None" with "is None" for other py files 2014-11-14 09:41:02 +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 906398894a Changes to old interface files to comply with new gf_struct 
Minor tidy-up too.
 2014-09-22 19:27:27 +02:00
aichhorn e10c48e106 Added first draft of general converter to handle general H(k) 
Added also routine to rotate basis sets
 2014-04-02 17:54:31 +02:00