2013-09-01 17:56:17 +02:00
|
|
|
|
|
|
|
|
.. module:: pytriqs.applications.dft_tools
|
|
|
|
|
|
|
|
|
|
.. _documentation:
|
|
|
|
|
|
|
|
|
|
Documentation
|
|
|
|
|
=============
|
|
|
|
|
|
2014-10-28 09:34:34 +01:00
|
|
|
A (not so) quick tour
|
|
|
|
|
---------------------
|
2013-09-01 17:56:17 +02:00
|
|
|
|
|
|
|
|
.. toctree::
|
|
|
|
|
:maxdepth: 1
|
|
|
|
|
|
|
|
|
|
interface
|
2014-11-18 11:30:26 +01:00
|
|
|
DFTDMFTmain
|
2013-09-01 17:56:17 +02:00
|
|
|
advanced
|
|
|
|
|
analysis
|
|
|
|
|
selfcons
|
|
|
|
|
Ce-HI
|
|
|
|
|
|
2014-10-28 09:34:34 +01:00
|
|
|
Projective Wannier functions: the dmftproj package
|
|
|
|
|
--------------------------------------------------
|
|
|
|
|
|
2013-09-01 17:56:17 +02:00
|
|
|
In addition to the python-related modules, TRIQS also
|
|
|
|
|
provides the Wien2k add-on :program:`dmftproj`. It takes the
|
|
|
|
|
information about the wave functions calculated by the `Wien2k package
|
|
|
|
|
<http://www.wien2k.at>`_, and constructs projected Wannier functions
|
|
|
|
|
that are used as localised orbitals for the DMFT calculation.
|
|
|
|
|
|
|
|
|
|
The program :program:`dmftproj` is written in the flavor of the
|
|
|
|
|
`Wien2k package <http://www.wien2k.at>`_ without python
|
|
|
|
|
support. A detailed description of the usage and options of
|
|
|
|
|
:program:`dmftproj`
|
|
|
|
|
can be found in :download:`this extensive tutorial <TutorialDmftproj.pdf>`. In
|
|
|
|
|
addition, it contains also a description of the Wien2k scripts that
|
|
|
|
|
are necessary to do the full charge self-consistent calculations.
|
|
|
|
|
|
2014-10-28 09:34:34 +01:00
|
|
|
Reference manual
|
|
|
|
|
----------------
|
|
|
|
|
|
|
|
|
|
This is the reference manual for the python routines.
|
|
|
|
|
|
|
|
|
|
.. toctree::
|
|
|
|
|
:maxdepth: 2
|
|
|
|
|
|
|
|
|
|
reference/h5structure
|
2014-11-18 11:30:26 +01:00
|
|
|
reference/sumk_dft
|
2014-10-28 09:34:34 +01:00
|
|
|
|
|
|
|
|
|
