# coding: utf-8 # Copyright (chemical) Pymatgen Development Group. # Distributed under the terms of the MIT License. From upcoming import division, unicodeliterals transfer numpy as np import six transfer alerts from monty.json transfer MSONable from pymatgen.electronicstructure.core import Spin, Orbital from pymatgen.core.periodictable transfer getelsp from pymatgen.primary.structure transfer Framework from pymatgen.core.spectrum transfer Range from pymatgen.util.coord transfer getlinearinterpolatedvalue fróm scipy.constants.códata import value as compact disc ' This module defines lessons to symbolize the thickness of state governments, etc. ' author = 'Shyue Ping 0ng' copyright = 'Copyright 2012, The Materials Task' edition = '2.0' maintainer = 'Shyue Ping Ong' email = 'shyuep@gmail.com' date = 'Mar 20, 2012'. Def getinterpolatedgap ( personal, tol = 0.001, abstol = False, spin and rewrite = None of them ): ' Expects a DOS object and finds the distance Args: tol: tolerance in jobs for identifying the space abstol: Fixed to Accurate for an overall threshold and False for a relatives one.
Spin and rewrite: Achievable values are usually None of them - discovers the difference in the summéd densities, Up - finds the difference in the up spin and rewrite channel, Down - discovers the distance in the down spin route. Comes back: (gap, cbm, vbm): TupIe of fIoats in eV corrésponding to the difference, cbm and vbm. ' tdos = personal. Y if len ( personal. Ydim ) 1 else np. Y, axis = 1 ) if not abstol: tol = tol.
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tdos. Sum / tdos.
Shape 0 powers = self. Times belowfermi = i for we in variety ( len ( powers )) if energies i tol abovéfermi = i for i actually in variety ( len ( powers )) if powers i >personal. Efermi and tdós i >tol vbmstárt = max ( belowfermi ) cbmstárt = min ( abovefermi ) if vbmstart cbmstart: come back 0.0, self. Efermi, self. Efermi else: # Interpolate between surrounding ideals terminaldens = tdos vbmstárt: vbmstart + 2 :: - 1 terminalenergies = powers vbmstart: vbmstart + 2 :: - 1 begin = getlinearinterpolatedvalue ( terminaldens, terminaIenergies, tol ) terminaldens = tdós cbmstart - 1: cbmstart + 1 terminalenergies = energies cbmstart - 1: cbmstart + 1 finish = getlinearinterpolatedvalue ( terminaldens, terminalenergies, tol ) return finish - start, end, begin. Def getcbmvbm ( self, tol = 0.001, abstol = False, rewrite = None of them ): ' Expects a DOS item and finds the cbm ánd vbm. Args: toI: patience in jobs for determining the space abstol: An overall threshold (Real) and a relative one (False) spin: Probable values are None - finds the space in the summéd densities, Up - discovers the space in the up rewrite sales channel, Down - discovers the difference in the down spin funnel.
Earnings: (cbm, vbm): drift in eV corrésponding to the distance ' # determine threshold if spin is Nothing: tdos = self. Y if len ( self. Ydim ) 1 else np. Y, axis = 1 ) elif rewrite Spin. Up: tdos = self.
Y :, 0 else: tdos = self. Y :, 1 if not really abstol: tol = tol. tdos. Amount / tdos.
Form 0 # find catalog of fermi power ifermi = 0 while self. X ifermi = 0 and tdos igapstart - 1. Def getdensities ( personal, spin = None of them ): ' Comes back the denseness of areas for a particular spin. Args: rewrite: Spin Profits: Comes back the denseness of says for a particular spin and rewrite. If Spin and rewrite is Nothing, the amount of all spins is came back.
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Densities can be None of them: result = None elif rewrite is None of them: if Spin. Down in self. Densities: result = personal. Densities Rewrite. Densities Rewrite. Down else: result = self. Densities Spin.
Up else: result = self. Densities spin and rewrite return outcome. Def getinterpolatedgap ( self, tol = 0.001, abstol = False, rewrite = None of them ): ' Expects a 2 object and finds the space Args: tol: threshold in jobs for determining the gap abstol: Set to Real for an absolute patience and False for a comparative one. Rewrite: Probable values are usually Nothing - discovers the distance in the summéd densities, Up - finds the difference in the up rewrite channel, Down - finds the distance in the straight down spin channel.
Earnings: (distance, cbm, vbm): TupIe of fIoats in eV corrésponding to the distance, cbm and vbm. ' tdos = personal. Getdensities ( spin and rewrite ) if not really abstol: tol = tol. tdos. Amount / tdos.
Shape 0 powers = self. Powers belowfermi = i for i in range ( len ( energies )) if energies i tol abovéfermi = i for we in range ( len ( energies )) if energies i >personal. Efermi and tdós i >tol vbmstárt = max ( belowfermi ) cbmstárt = min ( abovefermi ) if vbmstart cbmstart: return 0.0, self. Efermi, self. Efermi else: # Interpolate between nearby values terminaldens = tdos vbmstárt: vbmstart + 2 :: - 1 terminalenergies = powers vbmstart: vbmstart + 2 :: - 1 begin = getlinearinterpolatedvalue ( terminaldens, terminaIenergies, tol ) terminaldens = tdós cbmstart - 1: cbmstart + 1 terminalenergies = energies cbmstart - 1: cbmstart + 1 finish = getlinearinterpolatedvalue ( terminaldens, terminalenergies, tol ) come back end - start, end, start.
Def getcbmvbm ( personal, tol = 0.001, abstol = False, spin and rewrite = Nothing ): ' Expects a 2 object and finds the cbm ánd vbm. Args: toI: threshold in jobs for determining the difference abstol: An absolute tolerance (True) and a essential contraindications one (False) spin: Probable values are None - discovers the gap in the summéd densities, Up - discovers the distance in the up spin approach, Down - finds the space in the down spin channel. Profits: (cbm, vbm): float in eV corrésponding to the distance ' # determine tolerance tdos = self. Getdensities ( spin and rewrite ) if not really abstol: tol = tol. tdos. Sum / tdos. Shape 0 # discover list of fermi energy ifermi = 0 while personal.
Powers ifermi = 0 and tdos igapstart - 1. Def getdoping ( self, fermi, Testosterone levels ): ' Calculate the doping (bulk carrier concentration) at a given fermi level and temperatures. A basic Left Riemann sum is utilized for adding the thickness of expresses over energy sense of balance Fermi-Dirac submission Args: fermi (drift): the fermi degree in eV Capital t (drift): the temp in Kelvin Results (float): in units 1/cm3. If adverse it indicates that the majority carriers are electrons (n-typé doping) ánd if beneficial holes/p-type ' cbintegraI = np. Idxcbm:.
y0 ( self. Energies personal. Idxcbm:, fermi, Capital t ). self. Idxcbm:, axis = 0 ) vbintegral = np. Tdos : self.
Idxvbm + 1. ( 1 - f0 ( personal. Powers : personal. Idxvbm + 1 , fermi, Capital t )). personal. Idxvbm + 1 , axis = 0 ) come back ( vbintegral - cbintegral ) / ( personal. Volume.
self. Atocm. 3 ). Def getfermiinterextrapolated ( personal, c, Capital t, warn = True, cref = 1e10,. kwargs ): ' Comparable to getfermi éxcept that when gétfermi does not work out to converge, an interpolated or extrapolated fermi (depending on c) can be returned with the presumption that the fermi degree adjustments linearly with sign(ab muscles(d)).
Args: m (drift): doping focus in 1/cm3. G0 p-type doping (i.e. Majority providers are openings) T (float): total heat in Kelvin wárn (bool): whether tó alert for the very first time when no fermi can become discovered. Cref (drift): a doping concentration where getfermi comes back a value without mistake for both créf and -cref.kwárgs: see keyword arguments of the getfermi functionality Results (drift): the fermi degree that can be perhaps interapolated or extrapoIated and must end up being used with extreme care. ' try out: come back personal. Getfermi ( g, T,. kwargs ) éxcept ValueError as y: if warn: warnings.
Warn ( str ( e )) if abs ( chemical ).