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98 Commits

Author SHA1 Message Date
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Nils Wentzell
9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
Nils Wentzell
72c7f57110 Fix #89 Adjustments after recent triqs/cthyb gf_struct typechange 
-Adjust gf_struct keyword argument of CTHyb from dict : str -> indices
to list of pairs: [ [str, indices], ... ] in accordance with
recent cthyb/triqs changes

-Fix set_operator_structure in srvo3_Gloc.py test accordingly

-TODO: Adjust gf_struct appearences throughout dft_tools accordingly
 2018-04-30 19:05:18 +02:00
Manuel
88bf0fd435 Include thermal conductivity in transp doc 2018-04-30 11:43:58 -04:00
Nils Wentzell
a89d558cd6 [doc] Run sphinx against source dir, change option BUILD_DOC -> Build_Documentation 2018-03-13 13:23:52 +01:00
Dylan Simon
c85bed0489 [doc] Link doc files from sources to build dir 
Copied from triqs build; needed for separate compilation
 2018-03-07 15:25:34 -05:00
Nils Wentzell
ca16e77d22 [cmake] Fixing CMakeLists.txt for documentation 2018-02-02 15:56:08 +01:00
Manuel Zingl
4649b2142c Doc modifications regarding issue #80 2017-10-18 13:11:39 +02:00
Manuel Zingl
fff9e36354 Correct Tailfit SrVO3 doc (issue #78) 2017-10-13 13:28:01 +02:00
Oleg Peil
8378013faa Merge branch 'master' into vasp 
Conflicts:
	doc/guide/dftdmft_selfcons.rst
	python/CMakeLists.txt
	python/converters/__init__.py
	python/sumk_dft.py
	test/CMakeLists.txt
 2017-01-27 12:19:03 +01:00
Oleg Peil
d76f2d381a Added documentation 
Added documentation on the converter input file.
Added a drafts of the documentation on charge self-consistency.
 2017-01-27 11:39:02 +01:00
Oleg E. Peil
54022c3952 Added docs on PLOVasp 
Added description of the input file and a general section
on the interface.
Also, an example input file for SrVO3 is added.
 2016-12-31 11:12:16 +01:00
Oleg E. Peil
3d4ea99619 Added the first draft of the PLOVasp user guide 2016-09-22 12:39:30 +02:00
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +02:00
Gernot J. Kraberger
e4af7dbd1b BlockStructure class for manipulating GF structures 
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67).
 2016-09-13 11:57:48 +02:00
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +02:00
Manuel Zingl
1c29776727 [doc] Restructuring doc II 
* Committing missing files of last commit
    * Correcting typos
    * Modifications according to issue #56
 2016-07-08 12:04:31 +02:00
Manuel Zingl
5c70f1bca0 [doc] Restructured parts of the user guide 
* New page on: What you should know
    * SrVO3 DMFT separated from single-shot page
    * section on tailfit, mixing and restarting calcs
    * correcting typos
 2016-07-07 16:13:37 +02:00
Priyanka Seth
841f840df5 [doc] fixed paths 2016-05-09 10:19:36 +02:00
Priyanka Seth
167711a428 [doc] minor fix to make jenkins happy 2016-05-09 10:00:50 +02:00
Oleg E. Peil
f142db96fb Merge branch 'master' into vasp 
Conflicts:
	CMakeLists.txt
	python/CMakeLists.txt
	python/converters/__init__.py
	test/CMakeLists.txt
 2016-03-11 09:53:24 +01:00
Gabriele Sclauzero
0d3e59a73c [wannier90] First commit with working version 
Implements the Wannier90 converter, provides related docs and a test
 2016-02-17 12:01:21 +01:00
Michel Ferrero
703d114e96 [doc] Adding path to find numpydoc extension 2016-02-12 10:58:11 +01:00
Manuel Zingl
f586c98508 [doc] Correct typos in guide 2016-02-10 09:36:33 +01:00
Manuel Zingl
9e1ebfe5e0 Add a faq for issue #45 2016-02-10 09:14:42 +01:00
Priyanka Seth
f81be0543e doc changes following cmake changes 2016-02-04 09:35:42 +01:00
Oleg E. Peil
9a70c98248 Added preliminary documentation on charge SC 
A brief description of the charge self-consistency scripts is
added.
 2016-01-26 11:45:51 +01:00
Manuel Zingl
919e0a3ead [doc] Corrected errors in the Ce example scripts 2016-01-18 11:04:55 +01:00
Oleg E. Peil
ccc07537ce Updated documentation 
Added a brief description of the purpose of PLOVasp to the User's
Guide.
Fixed autodocumenation by correcting module imports.
 2015-11-20 12:24:32 +01:00
Oleg E. Peil
bdb94c2402 Modified documentation following the recent changes 
Some options in the input file have been renamed. The description
of the input file in the documentation has been modified accordingly.
 2015-11-19 17:45:31 +01:00
Oleg E. Peil
a16bafefb6 Added documentation on option TRANSFILE 
A description of the option 'TRANSFILE' is added to 'config.rst'.
Also, the description of options 'RTRANSFORM' and 'CTRANSFORM' is
modified. They are now combined into a single option 'TRANSFORM'.
 2015-11-11 11:05:26 +01:00
Manuel Zingl
8cd2a73ae2 [transp] Update doc. 2015-11-09 10:01:37 +01:00
Priyanka Seth
f93fd828c0 Added a wrapper function set_Sigma for more standard API 2015-11-02 11:43:53 +01:00
Oleg E. Peil
2a989018ae Added docs on projector selection routine 2015-10-15 13:20:27 +02:00
Oleg E. Peil
aa39c37d8b Added preliminary parser description to the docs 
This is a description of the preliminary design for the parser of
PROJCAR/LOCPROJ files output by VASP.
 2015-10-13 14:08:10 +02:00
Oleg E. Peil
819fc987f0 Reshuffled files after repository merge 
The files from the original vasp-interface repository are reshuffled in
accord with the directory structure of dft_tools. Some of the directories,
such as 'test' (unit tests for the interface), 'examples' (simple examples for
the development purposes) are temporarily placed into 'python/vasp' directory
to avoid confusion with integral tests and examples of dft_tools.
 2015-10-13 11:27:55 +02:00
Manuel Zingl
0a07681455 Small change to doc and faq added regarding optics 2015-10-12 14:09:03 +02:00
aichhorn
ec414f40ff bugfixes in the transport doc 2015-10-02 13:47:46 +02:00
Manuel Zingl
31bf191cf8 Update analysis.rst (reading sigma from txt files) 2015-09-17 10:45:09 +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
9935aa552d Adding links to reference manual. Minor updates. 2015-08-20 18:39:30 +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
aichhorn
6a50b57c59 Removed bugs and some inconsistencies 2015-08-19 12:11:23 +02:00
Manuel Zingl
5456842824 Update for analysis.rst 
Not done yet...
 2015-08-18 18:56:59 +02:00
aichhorn
66392dfd94 changes in transport part to be compliant with the structure of HDFArchive save/load 2015-08-18 11:10:33 +02:00
aichhorn
3b344f4089 changed HDFArchive statments to avoid problems with TRIQS issue #245. Bugfixes for broken reference links. 2015-08-18 11:01:34 +02:00
Manuel Zingl
e5fe091cef analysis.rst half done and some other minor changes 2015-08-17 19:08:05 +02:00
aichhorn
365f77d623 self consistent part updated 2015-08-14 15:12:35 +02:00
aichhorn
5ebedd8d85 removed conversion step from dmft single-shot description 2015-08-14 13:53:40 +02:00
aichhorn
6fff56fe8d new version of single-shot dft+dmft 2015-08-13 16:50:48 +02:00