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
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
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
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
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
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
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
c19babd33a
Improve check of energy_window
2015-02-18 10:55:03 +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
Priyanka Seth
da89062592
Consolidate rotloc and rotloc_all
2015-01-15 22:57:40 +01:00
Priyanka Seth
aaa97f3d26
Consolidate downfold and downfold_pc
2015-01-15 22:57:40 +01:00
Priyanka Seth
54827163ce
Added function to compute U,J from F_k
2015-01-12 18:07:10 +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
Manuel Zingl
28d1de87a1
[transport] Fixes a bug in the calculation of A0
2014-12-18 18:23:00 +01:00
Manuel Zingl
14e200d0db
[transport] Remove the storing of results hdf
2014-12-18 18:23:00 +01:00
Priyanka Seth
259fd64824
Merged lattice_gf_matsubara and lattice_gf_realfreq into single function
2014-12-18 18:22:51 +01:00
Priyanka Seth
cc3a9deaa8
[transport] Tidying up, API
2014-12-18 18:21:28 +01:00
Priyanka Seth
6fb8d9c5cd
Add wien2k convention to cubic U matrix transformation
2014-12-16 09:36:02 +01:00
