mirror of https://github.com/triqs/dft_tools
42 lines
1.6 KiB
ReStructuredText
42 lines
1.6 KiB
ReStructuredText
.. _conversion:
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Supported interfaces
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====================
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The first step for a DMFT calculation is to provide the necessary
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input based on a DFT calculation. We will not review how to do the DFT
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calculation here in this documentation, but refer the user to the
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documentation and tutorials that come with the actual DFT
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package. At the moment, there are two full charge self consistent interfaces, for the
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Wien2k and the VASP DFT packages, resp. In addition, there is an interface to Wannier90, as well
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as a light-weight general-purpose interface. In the following, we will describe the usage of these
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conversion tools.
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.. toctree::
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:maxdepth: 2
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conv_wien2k
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conv_vasp
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conv_W90
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conv_generalhk
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MPI issues
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==========
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The interface packages are written such that all the file operations
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are done only on the master node. In general, the philosophy of the
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package is that whenever you read in something from the archive
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yourself, you have to *manually* broadcast it to the nodes. An
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exception to this rule is when you use routines from :class:`SumkDFT <dft.sumk_dft.SumkDFT>`
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or :class:`SumkDFTTools <dft.sumk_dft_tools.SumkDFTTools>`, where the broadcasting is done for you.
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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 :ref:`TRIQS <triqslibs:welcome>` 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
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:ref:`hdfstructure` part of the reference manual.
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