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
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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
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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
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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
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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
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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.
...
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
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
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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
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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