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
Priyanka Seth
79b4b426a8
Modify HDFArchive calls to 'r' where possible to handle corrupt files
2015-04-27 13:12:28 +02:00
Priyanka Seth
b2c3d6ddf6
[doc] added a faq
2015-04-23 11:04:12 +02:00
Priyanka Seth
ee71d8c7b9
hk_convert: fix test
2015-04-21 15:19:06 +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
Manuel Zingl
3d577c294e
Fix for previous bugfix
2015-04-15 15:35:03 +02:00
Priyanka Seth
a2dae173cf
Fixed bug in lattice gf that appeared when dc was not used
2015-04-15 09:48:31 +02:00
Priyanka Seth
87523ef231
Fixed bug in cal_density_correction
2015-04-14 18:19:59 +02:00
Manuel Zingl
b42a51fe17
Correcting another bug in dos_*_basis
...
om_mesh was wrongly determined to zero (due to integer division...)
if no Sigma was given.
2015-04-14 15:44:07 +02:00
Manuel Zingl
8d0bc912af
Corrects bug in dos_wannier_basis
2015-04-14 14:45:32 +02:00
Priyanka Seth
74a19b72df
Fixed bug in mesh construction of lattice GF.
2015-04-13 15:11:04 +02:00
Priyanka Seth
e387f3ed21
[tools] Parallelize k sum in spaghettis
2015-04-04 12:41:25 +02:00
Priyanka Seth
ceaabf50ae
[sumk_dft_tools] Add option to pass specific file name in spaghettis.
2015-04-04 12:40:36 +02:00
Priyanka Seth
8b8ab0da3d
Removed invert_Akw and fermi surface calculation from sumk_dft_tools
2015-04-04 12:40:26 +02:00
Leonid Pourovskii
1df7476c93
[doc] corrections to tutorials
2015-04-02 17:22:09 +02:00
Manuel Zingl
54caa08069
Fixes two bugs in dos_*_basis
...
1.) Missing minus
2.) wrong summation index i -> iom
2015-03-30 17:49:46 +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
74b676f841
Clean up of sumk_dft_tools
2015-03-14 20:16:04 +01:00
Priyanka Seth
460219fb16
Fix subgroup name in clear_h5_output.py
2015-03-12 11:01:02 +01:00
Priyanka Seth
d30abdd20e
[sumk] total_density, extract_G_loc and lattice_gf have same options
2015-03-11 23:53:47 +01:00
Priyanka Seth
cff9015362
[converter] rm debug statement
2015-03-11 17:52:41 +01:00
