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Author SHA1 Message Date
Oleg E. Peil 36c928a4b5 Fixed the previous commit 
The implementation of option 'read_all' was missing in the previous commit.
 2015-10-11 14:03:13 +02:00
Oleg E. Peil 33ab7ff2a0 Added an option 'read_all' to VaspData.__init__() 2015-10-11 14:03:13 +02:00
Oleg E. Peil 0cec37f3fc Added 'type_of_ion' list to class Poscar 
A list 'type_of_ion' mapping ion index to their types is added
to class Poscar. A corresponding test is also added.
 2015-10-11 14:03:13 +02:00
Oleg E. Peil 529c7bc9d5 Fixed the determination of parameter 'shell.ndim' 
Parameter 'ndim' of class 'ProjectedShell' was calculated
incorrectly, giving the value of 6 for a d-shell.
 2015-10-11 14:03:13 +02:00
Oleg E. Peil 7256907c72 Added input of a ctrl-file to the converter 
Implemented a basic input of a ctrl-file. First, the JSON-header is
read and parsed, then k-points and their weights are read in.
 2015-10-11 14:03:13 +02:00
Oleg Peil 1e01003653 Added 'conv_example.py' to test the converter. 
The script is supposed to be part of the test example for
the converter.
 2015-10-11 14:03:13 +02:00
Oleg Peil 327f100a64 Fixed the name of function 'generate_plo()' 
The function 'generate_ortho_plos()' is renamed to
'generate_plo()', which fixes the partially faulty merge.
 2015-10-11 14:03:13 +02:00
Oleg Peil 7b2e2a3b6e Implemented 'read_header_and_data()' and 'read_data()' 
'read_data()' is a generator interpreting a file as a sequence of
floats. Lines starting with '#' are ignored.
'read_header_and_data()' reads the header string until a line
"# END ...", initializes a generator 'read_data()', and returns
them.
 2015-10-11 14:03:13 +02:00
Oleg Peil 8179b74178 Added the main converter script 'vasp_converter.py' 
'vasp_converter.py' is based on the existing 'wien2k_converter.py'.
Methods 'read_header_and_data()' and 'read_data()' for reading input files
are added. The first method returns a JSON-header and a generator 'read_data()'
returning floats from the plain-data part of the file.
 2015-10-11 14:03:13 +02:00
Michel Ferrero dd33621e7c Merge ../bare_plovasp into dev 
Conflicts:
	python/converters/vasp/python/main.py
	python/converters/vasp/python/plotools.py
Merged old version of output with the new one
 2015-10-11 14:00:35 +02:00
Oleg E. Peil 586b11c93f Added output of projector groups 
The output of projected-group files is implemented. The data is stored
into files <basename>.pg<Ng>, where 'Ng' starts from 1.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil 2472341cd0 Added output of the header of a PLO-group file 
The basic header for PLO-group file (now called '<basename>.pg<Ng>')
is implemented.
Also, fixed the wrong imported function name in 'main.py'.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil 207c637be2 Restructured text-output routines 
'main()' now calls a function 'output_as_text()' responsible for storing
both a ctrl- and plo-files ('ctrl_output()' and 'plo_output()', respectively).
 2015-10-11 13:57:46 +02:00
Oleg E. Peil 99f87cc70f Added output of k-points 
The header of the ctrl-file is terminated by a line "#END OF HEADER"
followed by a dump of k-points with weights.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil d794bfa0f5 Added output of a basic header into a ctrl-file 
Added function 'ctrl_ouput()' which stores data common for all correlated
shells into a file '<basename>.ctrl'.
At the moment, only a very basic header is output.
The signature of 'plo_output()' is also modified to include an instance
of class 'ElectronicStructre' containing important information on
the lattice structure, Efermi, and k-points.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil 4c18c6e09c Added the parser of section [General] 
Parsing of two optional parameters (BASENAME and EFERMI) from section [General] from the config-file
is implemented. If this section is not found the parameters are set to their
default values, which is 'vasp' for BASENAME and nothing for EFERMI.
Appropriate test is added to the 'inpconf' test suite.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil 4bbafa239e Added documentation on the output file formats 
A description of the output file formats is added to the documentation.
In particular, the outline of JSON headers for projector-group (*.plog<Ng>)
and control (*.ctrl) files are given.
 2015-10-11 13:57:46 +02:00
Oleg E. Peil db16a8438d Restructed test directory 
The names of the test suites have been prefixed with an underscore
to avoid name conflicts with corresponding modules.
Also an attempt to make a scan of all tests has been made by
creating a 'test_all.py' script that is supposed to discover all
test cases and run them. Unfortunately, this does not work as expected
because many tests use input files assumed to be found in the current
directory, which is not true if the tests are run from a different
(parent) directory.

This can be fixed by either forcing the change of directory (but it
seems that 'unittest' does not have this functionality) or
prepending input file names with the current module directory.
 2015-10-11 13:57:46 +02:00
Oleg Peil bb010d200b Added output of k-points 
Subroutine 'kpoints_output()' is added to 'plotools.py' and is invoked
from 'main.py'.
K-points are output in a separate file <basename>.kpoints that is
common to all PLO groups. If present, tetrahedron data is also stored.
 2015-10-11 13:55:49 +02:00
Oleg Peil 33f9e75857 Changed 'generate_ortho_plos()' to 'generate_plo()' 
Generation and orthogonalization of PLOs should be separated
because some quantities (such as the LDA density matrix) are calculated
using the original raw projectors.
The orthogonalization routine is now called from 'main.py'.
 2015-10-11 13:55:48 +02:00
Oleg Peil b325028efd Fixed the calculation of 'nelect' 
In the previous commit the calculation of 'nelect' was implemented
incorrectly. The sum over k-points must also contain k-weights
and a spin factor (2.0 for ns = 1).

The calculation of 'nelect' is now implemented as a separate method
of ProjectorGroup.
 2015-10-11 13:55:48 +02:00
Oleg Peil b78a06d36f Added output of PLO groups 
Output of PLO groups into a text file is added to 'plo_output()'.
The file format is provisional and can change in future versions.

Also, an attribute 'nelect' providing the number of electrons in
the selected energy window is added to ProjectorGroup.
 2015-10-11 13:55:48 +02:00
Oleg Peil 6ab916d2d0 Added (empty) function 'plo_output()' 2015-10-11 13:55:05 +02:00
Oleg Peil b6250477f2 Fixed 'generate_ortho_plos()' to produce orthogonalized PLOs 2015-10-11 13:55:05 +02:00
Oleg Peil d0a75edec3 Added a simplest workflow to 'main.py' 
Simplest workflow: read config-file, vasp data, generate PLOs,
and output them to text files.
 2015-10-11 13:55:05 +02:00
Oleg Peil bec28dbefd Added examples directory with one example 'simple' 
Apart from their direct purpose as a help to users, examples may serve
as integrity tests. Eventually, one can convert them into a test suite.
 2015-10-11 13:55:05 +02:00
Oleg E. Peil 5d8423a30e Added preliminary 'main.py' 2015-10-11 13:55:05 +02:00
Oleg E. Peil 89ab594253 Added test output files forgotten in the previous commit 2015-10-11 13:55:05 +02:00
Oleg E. Peil 4c920b8312 Added some documentation on PLOtools 
The documentation has been slightly rewritten and extended to follow
the recent changes. The modifications include:

- ProjectorSet class is now replaced by ProjectorShell
- the workflow has been refined
- the electronic structure part is represented by class ElectronicStructure
 2015-10-11 13:55:05 +02:00
Oleg E. Peil 3317371762 Added calculation of density matrices for a shell 
A method 'density_matrix()' for evaluating a density matrix of a given shell
has been added to class ProjectorShell. It requires an ElectronicStructure
object as an input an by default produces a site- and spin-diagonal
part of the density matrix using the Fermi-weights obtained directly from VASP.
Ideally, this density matrix should coincide with the one calculated
within VASP itself (inside the LDA+U module).

Corresponding sanity test has been added, which shows only that the
calculation does not crash. Real numerical tests are needed.
 2015-10-11 13:55:05 +02:00
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
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