Documentation

Basic notions

• What you should know
• Introduction to DFT+DMFT
• Structure of DFTTools

Construction of local orbitals from DFT

• Supported interfaces
  • Interface with Wien2k
  • Interface with VASP
  • Interface with Elk
  • Interface with Wannier90
  • A general H(k)
• MPI issues
• Interfaces to other packages
• standardized hdf5 structure
  • groups and their formats
  • General and simple H(k) Converter

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
  • Elk
  • Other DFT codes

Advanced Topics

• Manipulating the Green’s functions block structure
• Automatic basis rotations in DFT+DMFT
• Spin-orbit coupled calculations (single-shot)

Postprocessing

• Tools for analysis
• Transport calculations

Reference manual

This is the reference manual for the python routines.

block_structure	Block structure class and helper functions
sumk_dft	General SumK class and helper functions for combining ab-initio code and triqs
sumk_dft_tools	Extension to the SumkDFT class with some analyiss tools
sumk_dft_transport
symmetry	module for the symmetry operations in k sums
trans_basis	Module for orbital basis transformations
util	Helper utilities / standalone functions for the sumk class

Converters

The converter modules are maintained in the dftkit package.

• DFT Converter Modules

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?