Supported interfaces

The first step for a DMFT calculation is to provide the necessary input based on a DFT calculation. We will not review how to do the DFT calculation here in this documentation, but refer the user to the documentation and tutorials that come with the actual DFT package. At the moment, there are two full charge self consistent interfaces, for the Wien2k and the VASP DFT packages, resp. In addition, there is an interface to Wannier90, as well as a light-weight general-purpose interface. In the following, we will describe the usage of these conversion tools.

• Interface with Wien2k
  • Conversion for the DMFT self-consistency cycle
  • Data for post-processing
  • Data for transport calculations
• Interface with VASP
  • Conversion for the DMFT self-consistency cycle
• Wannier90 Converter
• A general H(k)

MPI issues

The interface packages are written such that all the file operations are done only on the master node. In general, the philosophy of the package is that whenever you read in something from the archive yourself, you have to manually broadcast it to the nodes. An exception to this rule is when you use routines from SumkDFT or SumkDFTTools, where the broadcasting is done for you.

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 archive, that stores all the data in the specified form. For the details of what data is stored in detail, see the hdf5 structure part of the reference manual.