mirror of
https://github.com/triqs/dft_tools
synced 2024-06-02 11:25:29 +02:00
101 lines
4.5 KiB
ReStructuredText
101 lines
4.5 KiB
ReStructuredText
|
|
The interface
|
|
=============
|
|
|
|
|
|
The basic function of the interface to the Wien2k program package is
|
|
to take the output of the program that constructs the projected local
|
|
orbitals (:program:`dmftproj`), and to store all the necessary information into
|
|
an hdf5 file. This latter file is then used to do the DMFT calculation. The
|
|
reason for this structure is that this enables the user to have everything
|
|
that is necessary to reproduce the calculation in one single hdf5 arxive.
|
|
|
|
.. index:: Interface to Wien2k
|
|
|
|
.. _interfacetowien:
|
|
|
|
The interface to Wien2k
|
|
-----------------------
|
|
|
|
As explained above, this interface produces an hdf5 arxive out of the files that
|
|
were written by the band structure package :program:`Wien2k/dmftproj`.
|
|
For this purpose we
|
|
use the python module :class:`Wien2kConverter`. It is initialised as::
|
|
|
|
from pytriqs.applications.dft.converters.wien2k_converter import *
|
|
Converter = Wien2kConverter(filename = material_of_interest)
|
|
|
|
The only necessary parameter to this construction is the parameter `filename`.
|
|
It has to be the root of the files produces by dmftproj. For example, if you did a
|
|
calculation for TiO, the :program:`Wien2k` naming convention is that all files are called
|
|
:file:`TiO.*`, so you would give `filename = "TiO"`. The constructor opens
|
|
an hdf5 arxive, named :file:`material_of_interest.h5`, where all the data is stored.
|
|
|
|
There are three optional parameters to the Constructor:
|
|
|
|
* `lda_subgrp`: We store all data in sub groups of the hdf5 arxive. For the main data
|
|
that is needed for the DMFT loop, we use the sub group specified by this optional parameter.
|
|
If it is not given, the standard value `SumK_LDA` is used as sub group name.
|
|
* `symm_subgrp`: In this sub group we store all the data for applying the symmetry
|
|
operations in the DMFT loop. Standard value is `SymmCorr`.
|
|
* `repacking`: If true, and the hdf5 file already exists, the system command :program:`h5repack`
|
|
is invoked. This command ensures a minimal file size of the hdf5
|
|
file. Standard value is `False`. If you want to use this, be sure
|
|
that :program:`h5repack` is in your path variable!
|
|
|
|
After initialising the interface module, we can now convert the input text files into the
|
|
hdf5 arxive by::
|
|
|
|
Converter.convert_dmft_input()
|
|
|
|
This reads all the data, and stores it in the sub group `lda_subgrp`, as discussed above.
|
|
In this step, the files :file:`material_of_interest.ctqmcout` and :file:`material_of_interest.symqmc`
|
|
have to be present in the working directory.
|
|
|
|
After this step, all the necessary information for the DMFT loop is stored in the hdf5 arxive, where
|
|
the string variable `Converter.hdf_file` gives the file name of the arxive.
|
|
You can now proceed with :ref:`LDADMFTmain`.
|
|
|
|
|
|
Data for post-processing
|
|
------------------------
|
|
|
|
In order to calculate some properties using the DMFT self energy, several other routines are
|
|
used in order to convert the necessary input from :program:`Wien2k/dmftproj`. For instance, for
|
|
calculating the partial density of states or partial charges consistent with the definition
|
|
of :program:`Wien2k`, you have to use::
|
|
|
|
Converter.convert_parproj_input()
|
|
|
|
This reads the files :file:`material_of_interest.parproj` and :file:`material_of_interest.sympar`.
|
|
Again, there are two optional parameters
|
|
|
|
* `par_proj_subgrp`: The sub group, where the data for the partial projectors is stored. Standard
|
|
is `SumK_LDA_ParProj`.
|
|
* `symm_par_subgrp`: Sub group for the symmetry operations, standard value is `SymmPar`.
|
|
|
|
Another routine of the class allows to read the input for plotting the momentum-resolved
|
|
spectral function. It is done by::
|
|
|
|
Converter.convert_bands_input()
|
|
|
|
The optional parameter, which tells the routine where to store the data is here `bands_subgrp`,
|
|
and its standard value is `SumK_LDA_Bands`.
|
|
|
|
After having converted this input, you can further proceed with the :ref:`analysis`.
|
|
|
|
MPI issues
|
|
----------
|
|
|
|
The interface package is written such that all the operations are done only on the master node.
|
|
The broadcasting to the nodes has to be done by hand. The :class:`SumkLDA`, described in the
|
|
following section, takes care of this automatically.
|
|
|
|
Interfaces to other packages
|
|
----------------------------
|
|
|
|
Because of the modular structure, it is straight forward to extend the TRIQS package
|
|
in order to work with other band-structure codes. The only necessary requirement is that
|
|
the interface module produces an hdf5 arxive, that stores all the data in the specified
|
|
form. For the details of what data is stored in detail, see the reference manual.
|