LCPQ/dft_tools
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163 Commits 10 Branches 21 Tags 85 MiB
6ecbf6720d
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42 Commits

Author SHA1 Message Date
Manuel Zingl
6ecbf6720d Fix converter bug occuring in sp case. 
max(n_orbitals) changed to numpy.max(n_orbitals)
 2015-07-16 12:27:01 +02:00
Priyanka Seth
335dee2042 Fixes a bug when reading case.oubwin 
Code does not crash anymore if number of k-points differ
    in case.oubwin and case.klist. Added a warning.
 2015-07-07 15:26:04 +02:00
Manuel Zingl
60c6466ace Some changes wien2k_converter 
convert_bands_input and convert_parproj_input can now be called
    without calling convert_dft_input directly before.
 2015-07-07 15:08:53 +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
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
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
cff9015362 [converter] rm debug statement 2015-03-11 17:52:41 +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
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
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
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
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
Priyanka Seth
f24913b8a7 [transport] more minor changes 2014-12-18 18:23:00 +01:00
Priyanka Seth
6f1ffdfb86 [transport] Preliminary tidiying up of transport converter 2014-12-09 17:01:14 +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
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
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
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
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
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
a7f2a5096f Move repeated converter functions in converter_tools.py 2014-11-14 09:41:03 +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
9793daf86b Change execs to setattr, getattr, etc 2014-11-05 15:56:33 +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
4fb1f67645 bugfixes in hk_converter 2014-04-03 14:34:36 +02:00
aichhorn
3f5ce764a7 Added more flexible H(k) reading 2014-04-02 18:36:48 +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
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