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
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Simplify writing/reading from h5
2014-12-09 17:00:46 +01:00
Manuel Zingl
cc82ba2d5a
[transport] Case Sigma=0 included (LDA_only)
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Some other minor corrections.
2014-12-09 17:00:41 +01:00
Manuel Zingl
2ee744854e
[transport] Divide transport into appropriate files
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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
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* 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
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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
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* 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
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*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
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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.
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* 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
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* 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
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* 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.
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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
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Minor tidy-up too.
2014-09-22 19:27:27 +02:00
Priyanka Seth
f803c13285
New files and changes
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* 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)
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Added also routine to rotate basis sets
2014-04-02 17:54:31 +02:00
