Documentation

Basic notions

• What you should know
  • What is DFTTools?
  • Understand the philosophy of DFTTools
  • Learn how to use TRIQS (and the CTHYB solver)
  • Analytic Continuation
• Introduction to DFT+DMFT
  • Density-functional theory in a (very small) nutshell
  • From DFT to DMFT
  • Using projective Wannier functions for DMFT
  • Full charge self-consistency
• Structure of DFTTools
  • The interface layer
  • The DMFT calculation
  • Full charge self consistency
  • Post-processing
  • Executing your python scripts

Construction of local orbitals from DFT

• Supported interfaces
  • Interface with Wien2k
  • Interface with VASP
  • Wannier90 Converter
  • A general H(k)
• MPI issues
• Interfaces to other packages

DFT+DMFT

• Single-shot DFT+DMFT
  • Initialization of the calculation
  • Setting up the impurity solver
  • Doing the DMFT loop
  • Restarting a calculation
  • Mixing
• Full charge self-consistency
  • Wien2k + dmftproj
  • VASP + PLOVasp
  • Other DFT codes

Postprocessing

• Tools for analysis
  • Initialisation
  • Density of states of the Wannier orbitals
  • Partial charges
  • Correlated spectral function (with real-frequency self energy)
  • Momentum resolved spectral function (with real-frequency self energy)
• Transport calculations
  • Formalism
  • Prerequisites
  • Wien2k optics package
  • Using the transport code
  • References

Reference manual

This is the reference manual for the python routines.

• hdf5 structure
  • groups and their formats
  • General and simple H(k) Converter
• Converters
  • Wien2k Converter
  • H(k) Converter
  • Wannier90 Converter
  • Converter Tools
• SumK DFT
• SumK DFT Tools
• Symmetry
• TransBasis
• Block Structure

FAQs

• Frequently-Asked Questions
  • wien2k: FERMI ERROR when running x lapw2 -almd -band
  • How do I plot the output of spaghettis?
  • x optic does not write a case.pmat file
  • How do I get real-frequency quantities?