triqs_modest.obe

The one-body elements abstraction in ModEST.

One-body elements (obe for short) contains all of the one-body data that is typically converted from a density-functional theory (DFT) calculation or Wannier90 calculation. The one-body elements struct contains four components:

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

• Band dispersion contains the band dispersion \(\varepsilon(k, \nu, \sigma)\) where \(\varepsilon\) is the energy at momentum k, band index \(\sigma\), and spin \(\sigma\).

• Downfolding projector contains the projector which downfolds from Bloch space \(\mathcal{B}\) (indexed by \(\nu\)) to the correlated space (index by \(m\)).

To make it easy to build this object, ModEST provides factory functions that convert raw DFT data (from codes like VASP, Wien2k, or Wannier90) into fully prepared OBE objects ready for DMFT.

Functions

one_body_elements_from_dft_converter	Create a one-body elements with orthonormalized projectors.
one_body_elements_from_wannier90	Construct a one-body elements TB object from Wannier90 in the case of a single spin index.
one_body_elements_on_high_symmetry_path	Create a one-body elements along specific k-path.
one_body_elements_with_theta_projectors	Create a one-body elements with the \(\Theta\) projectors.

Classes

BandDispersion	The one-body dispersion as a function of momentum.
DownfoldingProjector	The projector that downfolds the energy bands onto a set of localized atomic-like orbitals.
LocalSpace	Describe the atomic orbitals within downfolded \(\mathcal{C}\) space.
OneBodyElementsOnGrid	A one-body elements struct where all of the underlying data exists on a fixed momentum grid.
OneBodyElementsTb	A one-body elements using a tight-binding Hamiltonian.