One-body elements

The generic representation of DFT (or Wannier90) data used as one of the primary inputs to a DMFT calculation: factory functions that read from each supported source, the container types they produce, and the supporting types that describe the correlated subspace and the downfolding from Bloch space.

Note

The HDF5 input files consumed by one_body_elements_from_dft_converter() are produced by the DFT-code-specific converters in dftkit, which translate output from VASP, Wien2k, and Quantum ESPRESSO into the common archive layout that ModEST reads.

Factories

`triqs_modest.obe.one_body_elements_from_dft_converter`	Create a one-body elements with orthonormalized projectors.
`triqs_modest.obe.one_body_elements_on_high_symmetry_path`	Create a one-body elements along specific k-path.
`triqs_modest.obe.one_body_elements_with_theta_projectors`	Create a one-body elements with the \(\Theta\) projectors.
`triqs_modest.obe.make_one_body_elements_gw`	Create a one-body elements for GW calculations with CoQui.
`triqs_modest.obe_tb.one_body_elements_from_wannier90`	Construct a one-body elements TB object from Wannier90 in the case of a single spin index.

Containers

`triqs_modest.obe.OneBodyElementsOnGrid`	A one-body elements struct where all of the underlying data exists on a fixed momentum grid.
`triqs_modest.obe_tb.OneBodyElementsTb`	A one-body elements using a tight-binding Hamiltonian.
`triqs_modest.obe.OneBodyElementsGw`	A one-body elements struct for GW (CoQui) calculations.

Supporting types

`triqs_modest.obe.BandDispersion`	The one-body dispersion as a function of momentum.
`triqs_modest.obe.DownfoldingProjector`	The projector that downfolds the energy bands onto a set of localized atomic-like orbitals.
`triqs_modest.obe.DownfoldingProjectorExt`	The projector that downfolds the energy bands onto a set of localized atomic-like orbitals.
`triqs_modest.obe.LocalSpace`	Describe the atomic orbitals within downfolded \(\mathcal{C}\) space.
`triqs_modest.obe.AtomicOrbs`	Info on an atomic shell.
`triqs_modest.obe.IbzSymmetryOps`	Irreducible Brillouin Zone (IBZ) symmetry operations to symmetrize observables over the entire Brillouin zone.