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Author SHA1 Message Date
Oleg E. Peil
ad6b3ab708 Added class ElectronicStructure 
Class ElectronicStructure is intended for the internal representation
of the band structure and raw projector data from VASP.
In addition, its purpose is to perform a simple consistency check
of the input VASP data (as they are read from different files).
 2015-10-11 13:55:05 +02:00
Oleg E. Peil
0c4e3ad006 Changed order of indices of 'proj_arr' array 
When a ProjectorShell is created it creates a view of the full
projector array with orbital 'ilm' and band 'ib' indices interchanged.
The reason for this is that this corresponds more naturally to the
definition of the projector P_{m\nu} and also allows for multiplications
of projector matrices without additional transposition.

The tests have been modified accordingly.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
a0e9d1a18e Added a test suite for ProjectorGroup class 
A preliminary test suite for class 'ProjectorGroup' was added.
Currently, only a simplest test is performed testing that
after the input is processed the resulting projectors selected
within a given energy window are corret.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
9bbd71afb9 Fixed a bug in 'inpconf.py' 
The problem was that when one shell was specified without an explicit
group the created automatic group was lacking the default values for
parameters 'normalize' and 'normion'. The current design, however,
assumes that they must always be set.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
5c3b3d0b8d Added several tests 
Tests for 'select_bands()' and class 'ProjectorShell' have been added.
The function and class methods have been fixed accordingly to pass
the tests.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
90c93c4693 Fixed a bug in 'inpconf.py', added a corresponding test 2015-10-11 13:55:04 +02:00
Oleg E. Peil
b05d176f39 Fixed 'vaspio.py' to pass the tests' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
82cc06d41e Added a test suite for module 'vaspio' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
36aadf6ff4 Removed redundant index reassignments in 'c_plocar_io.c' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
46474c0b3e Modified 'c_plocar_io.c' to conform Numpy 1.7 API 2015-10-11 13:55:04 +02:00
Oleg E. Peil
7e894d98f6 Added a small test suite for 'c_plocar_io' module 2015-10-11 13:55:04 +02:00
Oleg E. Peil
19a30034f5 * Replaced direct compilation in Makefile by 'setup.py' from 'distutils' 
* NO_DEPRECATED_API flag was added and now 'c_plocar_io.c' does not compile
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
f0ae1c9927 Added untested 'ProjectorGroup' class (including orthogonalization routine) 2015-10-11 13:55:04 +02:00
Oleg E. Peil
ba015d4b62 Added untested version of 'ProjectorShell' class 2015-10-11 13:55:04 +02:00
Oleg E. Peil
74ef3ca93e Added defulats to optional group parameters 2015-10-11 13:55:04 +02:00
Oleg E. Peil
9d4fb22572 Rearranged test cases for 'inpconf.py'. 
A single-file test suite for 'inpconf.py' is split into several files,
each containing a separate TestCase class. In addition, all test cases
are derived from class ArrayTestCase (in turn derived from TestCase)
which contains a numpy-array equality method.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
a58ec59c9c Added Scenario 5 to 'test_parse_input()' and fixed 'inpconf.py' to pass it 2015-10-11 13:55:04 +02:00
Oleg E. Peil
74a1ad280d Added Scenario 4 to 'test_parse_input()' (test10.cfg) 2015-10-11 13:55:04 +02:00
Oleg E. Peil
bcc20a0399 * Added Scenario 3 to 'test_parse_input()' (test9.cfg) 
* Fixed 'parse_input()' to pass the test
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
8928fa3118 * Added Scenario 2 to 'test_input()' (test8.cfg) 
* Removed group parameter 'shells' from a dict of required parameters
   for a single [Shell] section
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
8b60a91e49 Completed 'test_parse_groups()' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
3516ebd285 * Replaced 'test_groups_shells_consistency()' with 'test_parse_input()' 
* Fixed Scenario 1 of 'test_parse_input()'
  * Fixed Scenario 1 of 'test_parse_groups()'
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
d2fe6d50e8 * Fixed tests for the modified version of 'parse_shells()' 
* Removed redundant prints in 'parse_shells()'
 2015-10-11 13:55:04 +02:00
Oleg Peil
76d0b4a6bb Small syntax fix in inpconf.py 2015-10-11 13:55:04 +02:00
Oleg Peil
0816d45d59 * Added (empty) function 'parse_general()' * Completed 'parse_input()' 2015-10-11 13:55:03 +02:00
Oleg Peil
9ab6116b28 * Completed group parser 
* Added a consistency check for groups and shells
 * Added scenario descriptions to the test suite
 2015-10-11 13:55:03 +02:00
Oleg Peil
0d1ef0ac97 Small fixes in config.rst 2015-10-11 13:55:03 +02:00
Oleg Peil
f393168d16 * Added a test 'parse_groups()' 
* Added to docs for config-file a description of all features that
    are implemented or under active development
 2015-10-11 13:55:03 +02:00
Oleg Peil
bd6198d264 * Restructured the directory structure * Added some half-day long development including tests 2015-10-11 13:55:03 +02:00
Oleg Peil
e85d3b4f2b Initial commit 2015-10-11 13:55:03 +02:00
Priyanka Seth
c2b45180f0 [tests] update h5 files after vector writing change in triqs lib 2015-10-07 12:45:45 +02:00
aichhorn
ec414f40ff bugfixes in the transport doc 2015-10-02 13:47:46 +02:00
Manuel Zingl
31bf191cf8 Update analysis.rst (reading sigma from txt files) 2015-09-17 10:45:09 +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
Manuel Zingl
9935aa552d Adding links to reference manual. Minor updates. 2015-08-20 18:39:30 +02:00
Manuel Zingl
00a775a93d analysis.rst done. Minor change in transport.rst 
I also described how one can read a self energy form a data
        file. However, this needs to be tested and also included
        in the reference manual. Maybe the function should move
        back into sumk_dft_tools!?
 2015-08-20 15:46:14 +02:00
aichhorn
6a50b57c59 Removed bugs and some inconsistencies 2015-08-19 12:11:23 +02:00
Manuel Zingl
5456842824 Update for analysis.rst 
Not done yet...
 2015-08-18 18:56:59 +02:00
aichhorn
66392dfd94 changes in transport part to be compliant with the structure of HDFArchive save/load 2015-08-18 11:10:33 +02:00
aichhorn
3b344f4089 changed HDFArchive statments to avoid problems with TRIQS issue #245. Bugfixes for broken reference links. 2015-08-18 11:01:34 +02:00
Manuel Zingl
e5fe091cef analysis.rst half done and some other minor changes 2015-08-17 19:08:05 +02:00
aichhorn
365f77d623 self consistent part updated 2015-08-14 15:12:35 +02:00
aichhorn
5ebedd8d85 removed conversion step from dmft single-shot description 2015-08-14 13:53:40 +02:00
aichhorn
6fff56fe8d new version of single-shot dft+dmft 2015-08-13 16:50:48 +02:00
aichhorn
a7cc27cab3 complete rewriting of interface/conversion 2015-08-13 15:27:50 +02:00
aichhorn
495d2c2e63 fix in structure figure 2015-08-13 13:35:40 +02:00
aichhorn
c0f91359e2 new fig for structure part 2015-08-13 13:33:18 +02:00
aichhorn
319f3f1aca updated developers list 2015-08-13 11:16:02 +02:00