LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-06 22:23:52 +01:00
Code Issues Releases Wiki Activity
198 Commits 10 Branches 21 Tags 85 MiB
cbcb4c929f
Commit Graph

124 Commits

Author SHA1 Message Date
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