vibeqc.density_of_states

vibeqc.density_of_states(F_real, S_real, kmesh, *, sigma=0.01, energy_grid=None, n_grid=401, pad=5.0, n_electrons_per_cell=None)

Total DOS computed by Gaussian-broadening every eigenvalue of F(k) over kmesh onto an energy grid.

sigma is the Gaussian width in Hartree. energy_grid defaults to a uniform n_grid-point grid spanning the eigenvalue range extended by pad·sigma on either side so the broadened tails fit.

Parameters:

• F_real (vibeqc._vibeqc_core.LatticeMatrixSet)

• S_real (vibeqc._vibeqc_core.LatticeMatrixSet)

• kmesh (vibeqc._vibeqc_core.BlochKMesh)

• sigma (float)

• energy_grid (ndarray | None)

• n_grid (int)

• pad (float)

• n_electrons_per_cell (int | None)

Return type:

DensityOfStates