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398 Commits

Author SHA1 Message Date
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
Priyanka Seth
376d9b3693 Fix #23 : repack error, add path to hdf5 2014-11-19 18:50:53 +01:00
Priyanka Seth
be69c7345b Fix save function and call in init 2014-11-19 16:54:13 +01:00
Priyanka Seth
84bd1ed655 Allow for hdf filename that differs from dft data basename 2014-11-19 16:38:52 +01:00
Priyanka Seth
88f4105e5b Renamed everything from 'lda' to 'dft' 2014-11-18 11:44:14 +01:00
Priyanka Seth
86caf32a78 Started work on lattice_gf 2014-11-17 14:53:51 +01:00
Priyanka Seth
5ad2acfee6 More minor changes 2014-11-17 14:45:24 +01:00
Priyanka Seth
5eaa27a946 Merge simple_point_dens_mat and density_gf into a single function density_matrix 
density_matrix takes as argument method == using_gf or using_point_integration
 2014-11-16 18:08:54 +01:00
Priyanka Seth
4cb0d67e02 Tidy up of indices 2014-11-16 18:03:53 +01:00
Priyanka Seth
518cbccd8c Write shell equivalency information directly into h5 at conversion 
* changed shellmap and invshellmap to corr_to_inequiv and inequiv_to_corr
* update_archive now calculates and stores these quantities for old archives
 2014-11-16 18:03:53 +01:00
Priyanka Seth
b672839f83 Tidy up of symmetry 
*changed map -> orb_map in symmetry to avoid using python keyword
 2014-11-16 18:03:53 +01:00
Priyanka Seth
628f774234 Tidy up of trans_basis 2014-11-16 18:03:53 +01:00
Priyanka Seth
c23f6fd720 Tidy up of unused functions in sumk_lda 2014-11-16 18:03:53 +01:00
Priyanka Seth
88d3784c20 Remove all instances of map, map_inv, map_ind 2014-11-16 18:03:52 +01:00
Priyanka Seth
2126541774 Use solver_to_sumk and solver_to_sumk_block instead of previous maps 2014-11-16 16:00:20 +01:00
Priyanka Seth
b05c5c443a Introduce new maps sumk_to_solver and solver_to_sumk 
They take (block,inner)_sumk -> (block,inner)_solver,
and encode all the information contained in map, map_inv,
and map_ind. These functions will be cleaned up soon.
 2014-11-16 16:00:13 +01:00
Priyanka Seth
01eaad306a Rename gf_struct_corr to gf_struct_sumk 2014-11-14 11:26:21 +01:00
Priyanka Seth
6708788ed7 Variable name changes for clarity and consistency 2014-11-14 09:43:59 +01:00
Priyanka Seth
0114562baa Shortened calc_density_correction, more tidying up 2014-11-14 09:41:03 +01:00
Priyanka Seth
a7f2a5096f Move repeated converter functions in converter_tools.py 2014-11-14 09:41:03 +01:00
Priyanka Seth
0bb1a45afb Tidying up 2014-11-14 09:41:03 +01:00
Priyanka Seth
f36e6277d5 Replaced "== None" with "is None" for other py files 2014-11-14 09:41:02 +01:00
Priyanka Seth
3b74a5c80a Added dmft_output to clear_lda_output.py 2014-11-14 09:41:02 +01:00
Priyanka Seth
1e4b103ba7 Fix in reading in sumk_lda 2014-11-14 09:41:02 +01:00
Priyanka Seth
948db7744f Fix to update_archive script 2014-11-13 11:43:29 +01:00
Priyanka Seth
a2f9690d69 Replaced "== None" with "is None" and similarly for "is not" in U_matrix 2014-11-10 10:39:01 +01:00
Priyanka Seth
8d44e5ce91 SumK generated output in new group 'lda_output', cleaning up. 
* updated update_archive.py script to move output elements out
* added clear_lda_output.py script to restore state of converter generated h5
 2014-11-07 18:01:00 +01:00
Priyanka Seth
8bbbe81c7d Converters clean up, new subgroup names 
* Provided script update_archive.py to convert old h5 archives.
* Fixed all tests
 2014-11-05 15:56:40 +01:00
Priyanka Seth
4ae17571a9 Moved out text file reading of Sigma from sumk_lda_tools 2014-11-05 15:56:40 +01:00
Priyanka Seth
9793daf86b Change execs to setattr, getattr, etc 2014-11-05 15:56:33 +01:00
Priyanka Seth
abd087e674 Tidying up 
* Replace <<= with <<
* Reordering in put_Sigma
* Remove all instances of wien2triqs in doc
 2014-11-05 15:55:55 +01:00
Priyanka Seth
56162a72bf U_matrix fix 2014-11-02 21:44:17 +01:00
Manuel Zingl
23096e0e76 Current version of transport code (to be deleted later) 2014-10-28 10:22:44 +01:00
Priyanka Seth
b459ce7b8c Minor fix to U_matrix 2014-10-19 01:37:30 +02:00
Priyanka Seth
cd64a89311 Moved hamiltonians and set_operator_structure to pytriqs/operators. 
Also cleaned up tests accordingly.
 2014-09-27 00:10:30 +02:00
Priyanka Seth
906398894a Changes to old interface files to comply with new gf_struct 
Minor tidy-up too.
 2014-09-22 19:27:27 +02:00
Priyanka Seth
f803c13285 New files and changes 
* hamiltonians contains functions to create basic hamiltonians
* Us are now computed by a compact python script
* solver_multiband sets up the local problem for LDA+DMFT
 2014-09-22 19:27:19 +02:00
aichhorn
6fadfecf33 added omega_max in the solver initialisation 2014-07-24 09:45:01 +02:00
Michel Ferrero
1fd67d395d Fix typo in solver_multiband.py 2014-05-20 10:39:09 +02:00
aichhorn
4fb1f67645 bugfixes in hk_converter 2014-04-03 14:34:36 +02:00
aichhorn
3f5ce764a7 Added more flexible H(k) reading 2014-04-02 18:36:48 +02:00
aichhorn
e10c48e106 Added first draft of general converter to handle general H(k) 
Added also routine to rotate basis sets
 2014-04-02 17:54:31 +02:00
aichhorn
243c40899e cleaned Kanamori interactions and double counting, updated doc accordingly 2014-03-31 18:13:48 +02:00
Leonid Pourovskii
6ac850521f Redefined Kanamori U 2014-03-28 16:40:06 +01:00
Leonid Pourovskii
b87ab06061 Small changes in spaghetti 2014-01-22 22:57:18 +01:00
Leonid Pourovskii
8b18315408 Fix spaghetti in sumk_lda_tools 2014-01-21 17:35:12 +01:00
Michel Ferrero
8db8a52eaa Fix bugs in sumk_lda_tools.py 
This is again a merge of Leonid's and Markus' changes.
It must be checked! I had to make some choices!

  modified:   python/sumk_lda_tools.py
 2014-01-21 17:15:35 +01:00
Michel Ferrero
2d5cf0abc7 Fix bugs in sumk_lda.py 
This is a merge of fixes by Markus and Leonid. Hopefully it's OK.

  modified:   python/sumk_lda.py
 2014-01-21 16:25:44 +01:00
Michel Ferrero
cd650884d3 Clean CMakeLists.txt 2013-08-07 16:30:09 +02:00
Olivier Parcollet
319b8ea8ec Correction for ctqmc solver name + init.py files 2013-07-24 07:53:05 +02:00
Olivier Parcollet
0e585ad9b4 First import. triqs 1.0 alpha1 2013-07-23 20:55:29 +02:00