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
aichhorn
210be63a32
wrote the structure part
2015-08-13 11:03:25 +02:00
aichhorn
c83925e1d8
first draft of dft+dmft intro
2015-08-12 14:49:52 +02:00
aichhorn
91368c7036
updated install page
2015-08-11 16:54:29 +02:00
aichhorn
c2e45b468c
new welcome page
2015-08-11 13:48:39 +02:00
Manuel Zingl
929b459681
Removes work around for issue #41
2015-08-10 16:14:51 +02:00
Priyanka Seth
8911eac67c
small fix to dft_dmft_cthyb.py
2015-08-03 16:40:39 +02:00
Manuel Zingl
b6e33ecc23
Add more integrators for the transport integral
...
It is now possible to use trapz, simps and quadl (with cubic
spline) to perform the omega integration needed in the transport code.
2015-07-28 17:21:13 +02:00
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
Manuel Zingl
ea7d0b1e81
Workaround for issue #41
2015-07-14 09:26:04 +02:00
Manuel Zingl
8ecadc1167
Writing of .oubwin removed for dmftproj -band
2015-07-07 16:00:06 +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
Priyanka Seth
b24a836372
[sumk] import itertools for product
2015-07-02 15:17:33 +02:00
pdelange
6eef3bd172
fixed analyze_block_structure in sumk
...
was buggy when the number of off-diagonal elements was larger than the number of orbitals
2015-06-26 18:59:39 +02:00
Priyanka Seth
cb792604b1
Replace h_loc -> h_int
2015-06-22 12:37:47 +02:00
Priyanka Seth
86b1461c52
Moved U_matrix to TRIQS library
2015-06-17 18:19:30 +02:00
Manuel Zingl
8bfc950cb1
[transport] Replacing Im(G) by 1/(2i)*(G-G^dag)
2015-05-27 10:43:40 +02:00
Priyanka Seth
d607f6c641
[doc] Precision on hk input file header
2015-05-18 14:01:32 +02:00
Priyanka Seth
f7c2298eed
[doc] added another faq
2015-05-04 14:48:22 +02:00
Oleg.Peil
0aed9c681f
Fixed a small mistake in the calculation of cell volume
...
There was an obious typo in the formula for cell volume
vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be ** 2 - c_ga ** 2),
where instead of 'c_be ** 2' there was 'c_be * 82'.
2015-05-02 13:16:24 +02:00
Manuel Zingl
aef5072cad
Fixes a little bug in wien2k_converter.py
2015-04-30 19:05:24 +02:00
