LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-29 08:24:54 +02:00
Code Issues Releases Wiki Activity
1,161 Commits 18 Branches 20 Tags 84 MiB
29c7c337b1
Commit Graph

281 Commits

Author SHA1 Message Date
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
aichhorn
a7cc27cab3 complete rewriting of interface/conversion 2015-08-13 15:27:50 +02:00
aichhorn
495d2c2e63 fix in structure figure 2015-08-13 13:35:40 +02:00
aichhorn
c0f91359e2 new fig for structure part 2015-08-13 13:33:18 +02:00
aichhorn
319f3f1aca updated developers list 2015-08-13 11:16:02 +02:00
aichhorn
210be63a32 wrote the structure part 2015-08-13 11:03:25 +02:00
aichhorn
c83925e1d8 first draft of dft+dmft intro 2015-08-12 14:49:52 +02:00
aichhorn
91368c7036 updated install page 2015-08-11 16:54:29 +02:00
aichhorn
c2e45b468c new welcome page 2015-08-11 13:48:39 +02:00
Priyanka Seth
cb792604b1 Replace h_loc -> h_int 2015-06-22 12:37:47 +02:00
Priyanka Seth
86b1461c52 Moved U_matrix to TRIQS library 2015-06-17 18:19:30 +02:00
Priyanka Seth
d607f6c641 [doc] Precision on hk input file header 2015-05-18 14:01:32 +02:00
Priyanka Seth
f7c2298eed [doc] added another faq 2015-05-04 14:48:22 +02:00
Priyanka Seth
b2c3d6ddf6 [doc] added a faq 2015-04-23 11:04:12 +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
Leonid Pourovskii
1df7476c93 [doc] corrections to tutorials 2015-04-02 17:22:09 +02:00
Priyanka Seth
7342e954dd [doc] restructured the h5structure.rst file 2015-03-11 17:41:39 +01:00
Priyanka Seth
9f08ec1d80 [doc] updates 2015-03-11 14:35:28 +01:00
Manuel Zingl
373764f680 Fix error in transport code, some modifications 2015-02-18 00:27:00 +01:00
Priyanka Seth
4abd04bbee Modified doc and hk_convert test 2015-02-10 16:27:12 +01:00
Priyanka Seth
3b3353e986 [doc] minor changes 2015-02-06 10:24:58 +01:00
Manuel Zingl
8cb45ddd45 Doc for transport calculations. 2015-01-16 13:55:44 +01:00
Manuel Zingl
fd7ab682a4 Split conductivity_and_seebeck, cleaning up, doc 2014-12-18 18:23:00 +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
be69c7345b Fix save function and call in init 2014-11-19 16:54:13 +01:00
Priyanka Seth
88f4105e5b Renamed everything from 'lda' to 'dft' 2014-11-18 11:44:14 +01:00
Priyanka Seth
0bb1a45afb Tidying up 2014-11-14 09:41:03 +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
abd087e674 Tidying up 
* Replace <<= with <<
* Reordering in put_Sigma
* Remove all instances of wien2triqs in doc
 2014-11-05 15:55:55 +01:00
aichhorn
8251d76553 First draft of reference manual 2014-10-28 09:38:06 +01:00
Priyanka Seth
8e08a58a81 Changes to doc 2014-09-24 20:07:08 +02:00
Michel Ferrero
bc2f470d21 Remove wrong save_Gf in doc 2014-06-02 11:07:50 +02:00
Leonid Pourovskii
931678f1e7 another small change in advanced example 2014-05-30 02:12:43 +02:00
Leonid Pourovskii
90e2379195 advanced example in docs corrected 2014-05-30 02:07:07 +02:00
Michel Ferrero
c11a85ffd6 Fix for issue #9 
The documentation has been updated: run_para -> run_triqs
 2014-05-20 18:04:43 +02:00
Leonid Pourovskii
77d9353ef3 small corrections Hub-I tutorial 2014-04-01 16:02:20 +02:00
Leonid Pourovskii
bf1f3c0758 correction in LDADMFTmain.rst 2014-03-31 19:23:13 +02:00
Leonid Pourovskii
17ab0227d1 small changes in doc 2014-03-31 19:17:05 +02:00
aichhorn
243c40899e cleaned Kanamori interactions and double counting, updated doc accordingly 2014-03-31 18:13:48 +02:00
Leonid Pourovskii
27dd24c490 Documentation and tutorial update 2014-03-28 23:29:06 +01:00
Michel Ferrero
7ae913051a Update documentation 
These are changes in the documentation made by Markus. They
should be compatible with the latest version of the triqs
library 1.0.
 2014-01-21 17:15:43 +01:00
Michel Ferrero
3d82fafda8 Fix intersphinx problem 
modified:   doc/conf.py.in
 2013-09-13 16:09:56 +02:00
Michel Ferrero
13f1e1ae93 Change github path 2013-09-09 17:26:59 +02:00
Michel Ferrero
699366fa41 Update the documentation 2013-09-04 16:54:45 +02:00
Olivier Parcollet
64e51cd7d0 updating doc 2013-09-04 16:53:55 +02:00
Olivier Parcollet
de15cf5267 updating doc 2013-09-01 17:56:17 +02:00
Michel Ferrero
640941c326 Add documentation 2013-08-07 16:40:18 +02:00