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200 Commits

Author SHA1 Message Date
Oleg E. Peil
ad6b3ab708 Added class ElectronicStructure 
Class ElectronicStructure is intended for the internal representation
of the band structure and raw projector data from VASP.
In addition, its purpose is to perform a simple consistency check
of the input VASP data (as they are read from different files).
 2015-10-11 13:55:05 +02:00
Oleg E. Peil
0c4e3ad006 Changed order of indices of 'proj_arr' array 
When a ProjectorShell is created it creates a view of the full
projector array with orbital 'ilm' and band 'ib' indices interchanged.
The reason for this is that this corresponds more naturally to the
definition of the projector P_{m\nu} and also allows for multiplications
of projector matrices without additional transposition.

The tests have been modified accordingly.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
a0e9d1a18e Added a test suite for ProjectorGroup class 
A preliminary test suite for class 'ProjectorGroup' was added.
Currently, only a simplest test is performed testing that
after the input is processed the resulting projectors selected
within a given energy window are corret.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
9bbd71afb9 Fixed a bug in 'inpconf.py' 
The problem was that when one shell was specified without an explicit
group the created automatic group was lacking the default values for
parameters 'normalize' and 'normion'. The current design, however,
assumes that they must always be set.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
5c3b3d0b8d Added several tests 
Tests for 'select_bands()' and class 'ProjectorShell' have been added.
The function and class methods have been fixed accordingly to pass
the tests.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
90c93c4693 Fixed a bug in 'inpconf.py', added a corresponding test 2015-10-11 13:55:04 +02:00
Oleg E. Peil
b05d176f39 Fixed 'vaspio.py' to pass the tests' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
82cc06d41e Added a test suite for module 'vaspio' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
36aadf6ff4 Removed redundant index reassignments in 'c_plocar_io.c' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
46474c0b3e Modified 'c_plocar_io.c' to conform Numpy 1.7 API 2015-10-11 13:55:04 +02:00
Oleg E. Peil
7e894d98f6 Added a small test suite for 'c_plocar_io' module 2015-10-11 13:55:04 +02:00
Oleg E. Peil
19a30034f5 * Replaced direct compilation in Makefile by 'setup.py' from 'distutils' 
* NO_DEPRECATED_API flag was added and now 'c_plocar_io.c' does not compile
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
f0ae1c9927 Added untested 'ProjectorGroup' class (including orthogonalization routine) 2015-10-11 13:55:04 +02:00
Oleg E. Peil
ba015d4b62 Added untested version of 'ProjectorShell' class 2015-10-11 13:55:04 +02:00
Oleg E. Peil
74ef3ca93e Added defulats to optional group parameters 2015-10-11 13:55:04 +02:00
Oleg E. Peil
9d4fb22572 Rearranged test cases for 'inpconf.py'. 
A single-file test suite for 'inpconf.py' is split into several files,
each containing a separate TestCase class. In addition, all test cases
are derived from class ArrayTestCase (in turn derived from TestCase)
which contains a numpy-array equality method.
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
a58ec59c9c Added Scenario 5 to 'test_parse_input()' and fixed 'inpconf.py' to pass it 2015-10-11 13:55:04 +02:00
Oleg E. Peil
74a1ad280d Added Scenario 4 to 'test_parse_input()' (test10.cfg) 2015-10-11 13:55:04 +02:00
Oleg E. Peil
bcc20a0399 * Added Scenario 3 to 'test_parse_input()' (test9.cfg) 
* Fixed 'parse_input()' to pass the test
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
8928fa3118 * Added Scenario 2 to 'test_input()' (test8.cfg) 
* Removed group parameter 'shells' from a dict of required parameters
   for a single [Shell] section
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
8b60a91e49 Completed 'test_parse_groups()' 2015-10-11 13:55:04 +02:00
Oleg E. Peil
3516ebd285 * Replaced 'test_groups_shells_consistency()' with 'test_parse_input()' 
* Fixed Scenario 1 of 'test_parse_input()'
  * Fixed Scenario 1 of 'test_parse_groups()'
 2015-10-11 13:55:04 +02:00
Oleg E. Peil
d2fe6d50e8 * Fixed tests for the modified version of 'parse_shells()' 
* Removed redundant prints in 'parse_shells()'
 2015-10-11 13:55:04 +02:00
Oleg Peil
76d0b4a6bb Small syntax fix in inpconf.py 2015-10-11 13:55:04 +02:00
Oleg Peil
0816d45d59 * Added (empty) function 'parse_general()' * Completed 'parse_input()' 2015-10-11 13:55:03 +02:00
Oleg Peil
9ab6116b28 * Completed group parser 
* Added a consistency check for groups and shells
 * Added scenario descriptions to the test suite
 2015-10-11 13:55:03 +02:00
Oleg Peil
0d1ef0ac97 Small fixes in config.rst 2015-10-11 13:55:03 +02:00
Oleg Peil
f393168d16 * Added a test 'parse_groups()' 
* Added to docs for config-file a description of all features that
    are implemented or under active development
 2015-10-11 13:55:03 +02:00
Oleg Peil
bd6198d264 * Restructured the directory structure * Added some half-day long development including tests 2015-10-11 13:55:03 +02:00
Oleg Peil
e85d3b4f2b Initial commit 2015-10-11 13:55:03 +02:00
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
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
Manuel Zingl
2ee744854e [transport] Divide transport into appropriate files 
Put functions of the initial transport files to the appropriate places in
wien2k_converter and sumk_dft_tools
 2014-12-09 17:00:29 +01:00
Priyanka Seth
3c6b3e3093 Fix typo in routine name convert_dmft_input 2014-12-09 12:26:00 +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
27b050e5c8 Declare variable before bcast 2014-11-25 17:46:04 +01:00
Manuel Zingl
acfd19fa87 Add mpi import in converter_tools (related to issue #23) 2014-11-20 14:25:07 +01:00