mirror of https://github.com/triqs/dft_tools
117 lines
6.0 KiB
ReStructuredText
117 lines
6.0 KiB
ReStructuredText
.. _conversion:
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Converting DFT data to a hdf archive
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====================================
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.. warning::
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TO BE UPDATED!
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EXPLAIN CONCEPT OF CONVERSION
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Wien2k + dmftproj
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-----------------
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LISTING OF FILES NECESSARY FOR EACH SUBGROUP
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The basic function of the interface to the Wien2k program package is to take
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the output of the program that constructs the projected local orbitals
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(:program:`dmftproj`, for documentation see
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:download:`TutorialDmftproj.pdf <images_scripts/TutorialDmftproj.pdf>`),
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and to store all the necessary information into an hdf5 file. This latter file
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is then used to do the DMFT calculation. The reason for this structure is that
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this enables the user to have everything that is necessary to reproduce the
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calculation in one single hdf5 archive.
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As explained above, this interface produces an hdf5 archive 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 archive, named :file:`material_of_interest.h5`, where all the data is stored.
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These are the parameters to the Constructor:
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========================= ============================ ===========================================================================
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Name Type, Default Meaning
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========================= ============================ ===========================================================================
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filename String Material being studied, corresponding to the :program:`Wien2k` file names.
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The constructor stores the data in the hdf5 archive :file:`material_of_interest.h5`.
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dft_subgrp String, dft_input hdf5 subgroup containing required DFT data
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symmcorr_subgrp String, dft_symmcorr_input hdf5 subgroup containing all necessary data to apply
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the symmetry operations in the DMFT loop
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repacking Boolean, False Does the hdf5 file already exist and should the :program:`h5repack` be
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invoked to ensures a minimal archive file size?
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Note that the :program:`h5repack` must be in your path variable!
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========================= ============================ ===========================================================================
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After initialising the interface module, we can now convert the input text files into the
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hdf5 archive by::
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Converter.convert_dft_input()
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This reads all the data, and stores it in the subgroup `dft_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 archive, where
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the string variable `Converter.hdf_file` gives the file name of the archive.
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You can now proceed with :ref:`DFTDMFTmain`.
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A general H(k)
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--------------
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LISTING OF FILES NECESSARY, NAME OF CONVERTER
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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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========================= ============================ ===========================================================================
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Name Type, Default Meaning
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========================= ============================ ===========================================================================
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parproj_subgrp String, dft_parproj_input hdf5 subgroup containing partial projectors data.
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symmpar_subgrp String, dft_symmpar_input hdf5 subgroup containing symmetry operations data.
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========================= ============================ ===========================================================================
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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 that controls where the data is stored is `bands_subgrp`,
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with the default value `dft_bands_input`. Note however that you need to run "dmftproj -band" to produce the
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necessary outband file. The casename.indmftpr file needs an additional line with E_fermi
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(obtainable from casename.qtl).
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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:`SumkDFT`, 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 archive, 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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