triqs_modest.obe_tb

The one-body elements abstraction in ModEST, to be used with tight binding Hamiltonians.

One-body elements (obe for short) from tight binding contains all of the one-body data that is typically converted from a

Wannier90 calculation or other tight binding model. The one-body elements struct for tight binding contains two components:

• H List of tight binding Hamiltonians, of length number of spin channels (spin-polarized calculations should have both H_spin_up, H_spin_down).

• Local space defines the local correlated subspace to be solved within DMFT.

To set this up, a user will need to provide a list of atomic_orbitals used in the tight binding Hamiltonian, so that ModEST can construct the local space.

Functions

Hloc	Compute \(H_{\text{loc}} = H(R=0)\) given \(n_\sigma\) tight binding Hamiltonians.
add_local_term	Dispatched C++ function(s).
density	Compute the density of the lattice Green's function with a self-energy.
extend_to_spin	Dispatched C++ function(s).
find_chemical_potential	Find the chemical potenital from the local Green's function and self-energy given a target density.
fold	Convert a tight binding Hamiltonian to its superlattice equivalent.
gloc	Compute the local Green's function without a self-energy.
impurity_levels	Compute the atomic (impurity) levels from an obe.
one_body_elements_from_wannier90	Construct a one-body elements TB object from Wannier90 in the case of a single spin index.
rotate	Rotate a tight-binding Hamiltonian by a unitary matrix \(U\).

Classes

OneBodyElementsTb

A one-body elements using a tight-binding Hamiltonian.