TRIQS DFTTools
3.3.1
  • Installation
    • Packaged Versions of DFTTools
      • Ubuntu Debian packages
      • Anaconda (experimental)
      • Docker
    • Compiling DFTTools from source
      • Prerequisites
      • Installation steps
      • Important note for FCSC DFT+DMFT calculations
      • Installation steps for the use with WIEN2K version 14.2 and older
      • Version compatibility
      • Custom CMake options
  • Documentation
    • Basic notions
      • What you should know
        • What is DFTTools?
        • Understand the philosophy of DFTTools
        • Learn how to use TRIQS library (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
        • 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
        • Creating a block structure and Green’s function
        • The solver structure
        • Picking orbitals
        • Basis rotations
        • Diagonal approximation
      • Automatic basis rotations in DFT+DMFT
        • Setting up the initial solver structure from DFT
        • Finding the transformation matrix
        • Automatic transformation during the DMFT loop
      • Spin-orbit coupled calculations (single-shot)
        • Treatment of SOC in DFT
        • Treatment of SOC in Wien2k
        • Treatment of SOC in Elk
        • After generating the projectors
    • Postprocessing
      • Tools for analysis
        • Initialisation
        • Density of states
        • Band resolved density matrices
        • Momentum resolved spectral function (with real-frequency self energy)
        • Energy contours of the k-resolved Spectral function
        • Partial charges
      • Transport calculations
        • Formalism
        • Prerequisites
        • Using the transport code
        • Example
        • References
    • Reference manual
      • block_structure
        • triqs_dft_tools.block_structure.BlockStructure
      • converters
        • converter_tools
        • elk
        • elktools
        • hk
        • plovasp
        • vasp
        • wannier90
        • wien2k
      • sumk_dft
        • triqs_dft_tools.sumk_dft.SumkDFT
      • sumk_dft_tools
        • triqs_dft_tools.sumk_dft_tools.SumkDFTTools
      • symmetry
        • triqs_dft_tools.symmetry.Symmetry
      • trans_basis
        • triqs_dft_tools.trans_basis.TransBasis
      • util
        • triqs_dft_tools.util.compute_DC_from_density
    • 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?
  • Tutorials
    • A simple example: SrVO3
      • DFT (Wien2k) and Wannier orbitals
        • DFT setup
        • Wannier orbitals
      • The DMFT calculation
        • Loading modules
        • Initializing SumkDFT
        • Initializing the solver
        • DMFT cycle
        • Tail fit parameters
    • Basis rotations: Sr2MgOsO6 without SOC
      • DFT (Wien2k) and Wannier orbitals
        • DFT setup
        • Wannier orbitals
      • The DMFT calculation
        • Rotating the basis
        • The interaction Hamiltonian
        • The DMFT loop with automatic basis rotations
    • Sr2MgOsO6 with SOC (non-magnetic)
      • DFT (Wien2k) and Wannier orbitals
        • DFT setup
        • Wannier orbitals
      • The DMFT calculation
        • Rotating the basis
        • The interaction Hamiltonian
        • The DMFT loop with automatic basis rotations
    • Full charge self consistency with Wien2k: \(\gamma\)-Ce
      • DFT+DMFT tutorial: Ce with Hubbard-I approximation
        • Wien2k setup
        • Wannier orbitals: dmftproj
        • DMFT setup: Hubbard-I calculations in TRIQS
        • Fully charge self-consistent DFT+DMFT calculation
        • Post-processing and data analysis
    • VASP interface examples
      • Simple Converter example: SrVO3
        • VASP setup
        • PLOVASP
        • Converting to hdf5 file
      • Complex example: NiO
        • DFT and projections
        • DMFT
        • Charge self-consistent DMFT
    • Elk interface examples
      • Converter example: SrVO3
        • Elk to TRIQS
        • The DMFT calculation
        • TRIQS to Elk (Fully Charge Self-Consistent DFT+DMFT)
  • Reporting issues
  • Changelog
    • Version 3.3.1
      • General
      • Doc
    • Version 3.3.0
      • General
      • feat
      • build
      • doc
    • Version 3.2.1
    • Version 3.2.0
      • General
      • Elk
      • Vasp
      • w90 + QE
      • clean
    • Version 3.1.1
      • General
    • Version 3.1.0
      • Wannier90 Converter
      • Change in gf_struct
      • Documentation
      • Cmake
      • Other changes
    • Version 3.0.0
      • Restructuring
      • Dependency Management
      • Other Changes:
    • Version 2.2.1
    • Version 2.2.0
    • Version 2.1.x (changes since 1.4)
  • About
    • License
    • Authors & Quotation
    • Disclaimer
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