triqs_modest.obe

The one-body elements abstraction in ModEST.

One-body elements (obe for short) from DFT data contains all of the one-body data that is typically converted from a density-functional theory (DFT) calculation. The one-body elements struct from DFT 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) into fully prepared OBE objects ready for DMFT.

Functions

make_one_body_elements_gw	Create a one-body elements for GW calculations with CoQui.
one_body_elements_from_dft_converter	Create a one-body elements with orthonormalized projectors.
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

AtomicOrbs	Info on an atomic shell.
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.
DownfoldingProjectorExt	The projector that downfolds the energy bands onto a set of localized atomic-like orbitals.
IbzSymmetryOps	Irreducible Brillouin Zone (IBZ) symmetry operations to symmetrize observables over the entire Brillouin zone.
LocalSpace	Describe the atomic orbitals within downfolded \(\mathcal{C}\) space.
OneBodyElementsGw	A one-body elements struct for GW (CoQui) calculations.
OneBodyElementsOnGrid	A one-body elements struct where all of the underlying data exists on a fixed momentum grid.
Op	Wrapped C++ class.