vibeqc.band_structure

vibeqc.band_structure(F_real, S_real, kpath, *, n_electrons_per_cell=None)

Sample a real-space Fock matrix along a k-path.

The Fock and overlap come from a converged (or non-interacting) SCF in real-space-lattice form. For non-interacting bands use band_structure_hcore().

If n_electrons_per_cell is supplied, the highest occupied eigenvalue across all sampled k-points is recorded as e_fermi so a plotter can shift the reference. For closed-shell systems n_electrons_per_cell // 2 bands are occupied at each k.

Parameters:

• F_real (vibeqc._vibeqc_core.LatticeMatrixSet)

• S_real (vibeqc._vibeqc_core.LatticeMatrixSet)

• kpath (KPath)

• n_electrons_per_cell (int | None)

Return type:

BandStructure