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
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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
