triqs_modest
About ModEST
What ModEST is
What ModEST does
Install modest
Compiling modest from source
Prerequisites
Installation steps
Version compatibility
Custom CMake options
Git LFS Tests (Optional)
User guide
Realistic DMFT and electronic structure
From DFT to a correlated low-energy problem
The lattice Hamiltonian + self-energy problem
The DMFT self-consistency cycle
Charge self-consistency
How ModEST organizes the calculation
Theory and notation
Notation and basic equations
Bloch, Wannier and correlated spaces
The σ index
Projectors
DMFT equations
Projected equations in the correlated space
Number of electrons
Block structure of the correlated space
Definitions
Basis preparation
Embedding
Appendices
Derivation of the local Green’s function
Derivation of the projected density
Integration in the irreducible Brillouin zone wedge
Derivation of the fused projector
Tutorials
Charge self-consistent DFT+DMFT with VASP
Charge self-consistent DFT+DMFT with VASP: SrVO
3
Step 1 — converge the DFT charge density
Step 2 — the projector definition
Step 3 — switch the INCAR to charge self-consistency
Step 4 — the DMFT driver script
Step 5 — run it
Step 6 — track the impurity self-energy
More tutorials
API Reference
Python API
One-body elements
Factories
Containers
Supporting types
Embedding
Mapping from impurities to
\(\mathcal{C}\)
Interaction Hamiltonians
DMFT loop
Local Green’s function
Chemical-potential search
Impurity levels and hybridization function
Double counting
Embedded self-energy
Where does the double-counting term appear in the DMFT loop
Charge self-consistency
Generic DFT driver framework
Charge-density correction
Post-processing
Spectral functions
Container types
Green’s function utilities
Analyzing degenerate blocks
Symmetrizing a block Green’s function
OBE utilities
Checkpointing
C++ API
Changelog
Version 4.0.1
deps
doc
Version 4.0.0
One-body elements and tight-binding
Embedding
Local Green’s function and charge self-consistency
Double counting and interaction Hamiltonians
DFT interfaces
Post-processing and I/O
Python bindings and documentation
Build, install and CI
Reporting issues
triqs_modest
triqs_modest.utils.checkpoint.Checkpointer.__getitem__
View page source
triqs_modest.utils.checkpoint.Checkpointer.__getitem__
Checkpointer.
__getitem__
(
i
)
→
IterationData
[source]
Index access (master only). Returns None on non-master ranks.
Versions
v: 4.0.x
Versions
unstable
4.0.x