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
