LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-06-22 21:22:23 +02:00
Code Issues Releases Wiki Activity

Updated documentation

Browse Source 
Added a brief description of the purpose of PLOVasp to the User's
Guide.
Fixed autodocumenation by correcting module imports.
This commit is contained in:
Oleg E. Peil 2015-11-20 12:24:32 +01:00
parent bdb94c2402
commit ccc07537ce
3 changed files with 26 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
doc/vasp/source/conf.py
View File

@ -16,7 +16,8 @@ import sys, os
# If extensions (or modules to document with autodoc) are in another directory,
# add these directories to sys.path here. If the directory is relative to the
# documentation root, use os.path.abspath to make it absolute, like shown here.
sys.path.insert(0, os.path.abspath('../../python'))
sys.path.insert(0, os.path.abspath('../../../python/vasp'))
sys.path.insert(0, os.path.abspath('../../../c'))
# -- General configuration -----------------------------------------------------

2
doc/vasp/source/plotools.rst
View File

@ -95,7 +95,7 @@ Order of operations:
* distribute back the arrays assuming that the order is preserved
.. autoclass:: plotools.ProjectorShell
.. autoclass:: proj_shell.ProjectorShell
:members:

24
doc/vasp/source/users_guide.rst
View File

@ -4,4 +4,26 @@ User's Guide
.. toctree::
config
Here the user interface of PLOVasp is described.
PLOVasp is a set of tools for performing DFT+DMFT calculations within
the fromalism of projected localized orbitals (PLO) using
VASP in combination with the TRIQS package.
It relies on projectors implemented in VASP >= 5.4.1 and generated with
the option LOCPROJ in INCAR. The main goal of PLOVasp is to use these raw
projectors generated by VASP to produce PLOs and to convert them to the standard
format of DFTTools, which allows a user to use the same DMFT scripts
as for Wien2TRIQS interface, with only the converter class being replaced.
Currently PLOVasp supports only one-shot DFT+DMFT calculations, with
the full charge self-consistency being in the process of implementation.
PLOVasp package consists of two main parts:
* A set of tools for processing VASP-generated projectors
* A converter class VaspConverter that prepares an HDF5 file for DFTTools
A typical one-shot DFT+DMFT calculation is generally performed as follows:
* Run VASP with LOCPROJ option to generate raw projectors
* Write an input file and run PLOVasp to produce data required by DFTTools
* Run a DMFT script based on DFTTools with VaspConverter class used as a converter
The format of the input file is described in section :doc:`Input Config-file <config>`.