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Efermi else: # Interpolate between adjacent values terminal_dens = tdos [ vbm_start: vbm_start + 2 ][:: - 1 ] terminal_energies = energies [ vbm_start: vbm_start + 2 ][:: - 1 ] start = get_linear_interpolated_value ( terminal_dens, terminal_energies, tol ) terminal_dens = tdos [ cbm_start - 1: cbm_start + 1 ] terminal_energies = energies [ cbm_start - 1: cbm_start + 1 ] end = get_linear_interpolated_value ( terminal_dens, terminal_energies, tol ) return end - start, end, start. Returns: (cbm, vbm): float in eV corresponding to the gap ''' # determine tolerance if spin is None: tdos = self. Efermi, self. Def get_cbm_vbm ( self, tol = 0.001, abs_tol = False, spin = None ): ''' Expects a DOS object and finds the cbm and vbm. O segredo de luisa. Args: tol: tolerance in occupations for determining the gap abs_tol: An absolute tolerance (True) and a relative one (False) spin: Possible values are None - finds the gap in the summed densities, Up - finds the gap in the up spin channel, Down - finds the gap in the down spin channel.
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