TRIQS DFTTools
3.3.0
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 3.3.0
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
TRIQS DFTTools
Documentation
converters
elk
triqs_dft_tools.converters.elk.ElkConverter
triqs_dft_tools.converters.elk.ElkConverter.update_so_quatities
View page source
triqs_dft_tools.converters.elk.ElkConverter.update_so_quatities
ElkConverter.
update_so_quatities
(
n_shells
,
shells
,
n_corr_shells
,
corr_shells
,
n_inequiv_shells
,
dim_reps
,
n_k
,
n_symm
,
n_orbitals
,
proj_mat
,
T
,
su2
,
mat
,
sym
=
True
)
[source]
Changes the array sizes and elements for arrays used in spin-orbit coupled calculations.