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dft_tools
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49 Commits

Author SHA1 Message Date
Nils Wentzell 1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
leonid@cpht.polytechnique.fr 5e17d333ee thermal cond. added to conductivity_and_seebeck 2018-04-27 12:14:50 +02:00
Dylan Simon 91ce2eef4b Fix use of numpy.full on older numpy 
Was failing test srvo3_transp on centos:
  File "/home/build/dft_tools/python/sumk_dft_tools.py", line 947, in <dictcomp>
    for direction in self.directions}
AttributeError: 'module' object has no attribute 'full'
 2018-02-13 15:42:09 -05:00
Olivier Parcollet d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
Hiroshi Shinaoka 129ae1e068 Fixed bugs. The latest numpy accepts only an integer as an index. 2017-03-17 21:05:09 +09:00
Gernot J. Kraberger a64f778179 complex spectral function and dos_*_basis 
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
 2016-09-22 18:32:45 +02:00
Manuel Zingl 71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Manuel Zingl 3430ba2231 Read parproj for spaghetti only if ishell is not None 2016-09-08 12:02:32 +02:00
Priyanka Seth 390e8564b7 Minor clean up, pep-ified to allow doc compilation to run smoothly 2016-05-09 10:19:56 +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 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
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
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 ea7d0b1e81 Workaround for issue #41 2015-07-14 09:26:04 +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
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
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 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 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 74b676f841 Clean up of sumk_dft_tools 2015-03-14 20:16:04 +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
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
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
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
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
Priyanka Seth b90e1e80e2 Simplify SK construction 
* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
 2014-12-06 21:12:27 +01:00
Priyanka Seth ff6dd7ce73 [API] Changed form of shells and corr_shells to list of dicts. 2014-11-26 17:37:57 +01:00
Priyanka Seth 88f4105e5b Renamed everything from 'lda' to 'dft' 2014-11-18 11:44:14 +01:00