gs

Full name: ase2sprkkr.asr.gs

Module class hierarchy

Inheritance diagram of ase2sprkkr.asr.gs.GapsResult, ase2sprkkr.asr.gs.Result, ase2sprkkr.asr.gs.VacuumLevelResults

Description

Electronic ground state properties.

Functions

bz_with_band_extremums(row, fname)

evacdiff(atoms)

Derive vacuum energy level difference from the dipole moment.

gaps(calc[, soc])

get_1bz_k(ibzkpts, calc, k_index)

get_gap_info(soc, direct, calc)

vacuumlevels(atoms, calc[, n])

Get the vacuumlevels on both sides of a 2D material.

webpanel(result, row, key_descriptions)

Classes

GapsResult(vbm_dir, k_vbm_dir_c, skn2, cbm, ...)

Result(vbm_dir, stresses, k_vbm_dir_c, dipz, ...)

Container for ground state results.

VacuumLevelResults(v_z, evacmean, dipz, ...)