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
Priyanka Seth
d385ab8d86
Fix to calc_dc
2014-12-13 14:14:01 +01:00
Priyanka Seth
6f1ffdfb86
[transport] Preliminary tidiying up of transport converter
2014-12-09 17:01:14 +01:00
Michel Ferrero
cf1099a8ce
[transport] Minor changes lost in rebase
2014-12-09 17:01:10 +01:00
Michel Ferrero
93ce1abad0
[transport] Minor fixes, all tests now pass
2014-12-09 17:01:04 +01:00
Michel Ferrero
287c44116b
[transport] Delete obsolete SumK_Transport files
2014-12-09 17:01:01 +01:00
Manuel Zingl
6f6c8d1c56
[transport] Add transport test to CMakeLists.txt
2014-12-09 17:00:57 +01:00
Manuel Zingl
e1b8c4757b
[transport] API changes
2014-12-09 17:00:49 +01:00
Manuel Zingl
9283702fc1
[transport] Change names, correct some issues in merge
...
Simplify writing/reading from h5
2014-12-09 17:00:46 +01:00
Manuel Zingl
cc82ba2d5a
[transport] Case Sigma=0 included (LDA_only)
...
Some other minor corrections.
2014-12-09 17:00:41 +01:00
