LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 04:13:47 +01:00
Code Issues Releases Wiki Activity
415 Commits 10 Branches 21 Tags 87 MiB
61f11bcff4
Commit Graph

307 Commits

Author SHA1 Message Date
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