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