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Commit Graph

134 Commits

Author SHA1 Message Date
Priyanka Seth
15789aa0d6 [version] Added version info to cmake, fix #61 2016-05-05 18:56:32 +02:00
Priyanka Seth
ab265f83cb [doc] attempt at fixing doc 2016-05-05 16:32:16 +02:00
Manuel Zingl
c5a9c9dfbb Modified sumk_dft to work also on real axis
extract_G_loc(), total_density(), and calc_mu() support
        now real frequency data, which is necessary for DMFT
        when a real frequency impurity solver is used.
2016-04-20 19:01:29 +02:00
Manuel Zingl
7fe5f0222c [transp] Check if case.outputs was converted
The wien2kconverter reads case.outputs only if present.
        Thus the transport code has to check if the necessary data
        is in the dft_misc_input subgroup.
2016-04-20 14:22:02 +02:00
Priyanka Seth
058e8e968f [wannier] few minor tidying changes while reading through 2016-02-23 15:10:22 +01:00
Gabriele Sclauzero
0d3e59a73c [wannier90] First commit with working version
Implements the Wannier90 converter, provides related docs and a test
2016-02-17 12:01:21 +01:00
Priyanka Seth
3e4b74225c Able to get dft_tools hash now 2016-02-07 10:43:23 +01:00
Olivier Parcollet
69bbe87234 Fix #43 2016-02-05 15:25:10 +01:00
Olivier Parcollet
1434193a38 [cmake] Fix broken tests after change in TRIQS install macros
- After the change in main lib, need to put explicitely the
  sitecustomize file
2016-02-04 08:28:47 +01:00
Priyanka Seth
90dafa478a Adapt to complex g(tau)
* Fix sumk to work with pos and neg imfreqs mesh
* Checked that GF.data is only used and modified for GfReFreq quantities
2015-12-12 14:30:06 +01:00
Priyanka Seth
cbcb4c929f Switch to a new CMake macro triqs_prepare_local_pytriqs() 2015-12-02 17:00:08 +01:00
pdelange
b3e62640da [PATCH] fixed a missing mpi.reduce_all in spaghetti function from sumk_dft_tools 2015-11-30 17:19:36 +01:00
Priyanka Seth
cff294e1b2 Added shell info to filename for spaghetti. 2015-11-30 17:19:04 +01:00
Priyanka Seth
f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
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
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
Manuel Zingl
929b459681 Removes work around for issue #41 2015-08-10 16:14:51 +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
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