Index

_

__init__() (gauNEGF.scf.NEGF method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method) (gauNEGF.transport.SigmaCalculator method)

A

aList (gauNEGF.surfG1D.surfG attribute)

aSList (gauNEGF.surfG1D.surfG attribute)

B

bisectFermi() (in module gauNEGF.density)

bList (gauNEGF.surfG1D.surfG attribute) bSList (gauNEGF.surfG1D.surfG attribute)

C

calcEmin() (in module gauNEGF.density) calcFermi() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) (in module gauNEGF.density) calcFermiBisect() (in module gauNEGF.density) calcFermiMuller() (in module gauNEGF.density) calcFermiPolyFit() (in module gauNEGF.density) calcFermiSecant() (in module gauNEGF.density) calcPseudoPoleFloor() (in module gauNEGF.density) calcTSW() (in module gauNEGF.density) calculate_current() (in module gauNEGF.transport) calculate_dos() (in module gauNEGF.transport) calculate_transmission() (in module gauNEGF.transport) cohTrans() (in module gauNEGF.transport) cohTransE() (in module gauNEGF.transport) cohTransSpin() (in module gauNEGF.transport) cohTransSpinE() (in module gauNEGF.transport) constructMat() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) constructSOCterm() (in module gauNEGF.spinTools) crossTermQ() (gauNEGF.protocols.SurfGProtocol method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGB method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method)

crossTermQBulk() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) crossTermQSurf() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) crossTermQTot() (gauNEGF.protocols.SurfGProtocol method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGB method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method) current() (in module gauNEGF.transport) currentE() (in module gauNEGF.transport) currentF() (in module gauNEGF.transport) currentSpin() (in module gauNEGF.transport) cVecs (gauNEGF.surfGBethe.surfGB attribute)

D

damleCrossTerm() (in module gauNEGF.density) damleLowerDensity() (in module gauNEGF.density) density() (in module gauNEGF.density) densityComplex() (in module gauNEGF.density) densityComplexN() (in module gauNEGF.density) densityGrid() (in module gauNEGF.density) densityGridN() (in module gauNEGF.density) densityGridTrap() (in module gauNEGF.density)

densityReal() (in module gauNEGF.density) densityRealN() (in module gauNEGF.density) dirLists (gauNEGF.surfGBethe.surfGB attribute) DOS() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) (in module gauNEGF.transport) dos_single_energy() (in module gauNEGF.transport) DOSE() (in module gauNEGF.transport)

E

eig() (in module gauNEGF.utils)

eigh() (in module gauNEGF.utils) eta (gauNEGF.protocols.SurfGProtocol attribute)

F

F (gauNEGF.protocols.SurfGProtocol attribute) (gauNEGF.scf.NEGF attribute) (gauNEGF.surfG1D.surfG attribute) (gauNEGF.surfG3D.surfG3 attribute) (gauNEGF.surfG3D.surfGAt3D attribute) (gauNEGF.surfGBethe.surfGBAt attribute) (gauNEGF.surfGTester.surfGTest attribute)

fermi (gauNEGF.scf.NEGF attribute) (gauNEGF.surfG3D.surfGAt3D attribute) (gauNEGF.surfGBethe.surfGBAt attribute) fermi() (in module gauNEGF.density) FockToP() (gauNEGF.scf.NEGF method) (gauNEGF.scfE.NEGFE method) formSigma() (in module gauNEGF.matTools) fractional_matrix_power() (in module gauNEGF.utils)

G

g() (gauNEGF.surfG1D.surfG method) gauNEGF.config module gauNEGF.density module gauNEGF.integrate module gauNEGF.matTools module gauNEGF.protocols module gauNEGF.scf module gauNEGF.scfE module gauNEGF.spinTools module gauNEGF.surfG1D module gauNEGF.surfG3D module gauNEGF.surfGBethe module gauNEGF.surfGTester module gauNEGF.transport module gauNEGF.utils module gBulk() (gauNEGF.surfG3D.surfGAt3D method)

generate_band_plot() (gauNEGF.surfG3D.surfGAt3D method) genNeighbors() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) genOrthRotFile() (in module gauNEGF.spinTools) genOrthRotGrids() (in module gauNEGF.spinTools) genOrthRots() (in module gauNEGF.spinTools) genRot() (in module gauNEGF.spinTools) genRotsGrid() (in module gauNEGF.spinTools) get_gamma() (gauNEGF.transport.SigmaCalculator method) get_hirshfeld_data() (in module gauNEGF.spinTools) get_Q_tot() (gauNEGF.transport.SigmaCalculator method) get_sigma() (gauNEGF.transport.SigmaCalculator method) get_sigma_total() (gauNEGF.transport.SigmaCalculator method) getANTPoints() (in module gauNEGF.density) getDen() (in module gauNEGF.matTools) getEnergies() (in module gauNEGF.matTools) getFermiContact() (in module gauNEGF.density) getFock() (in module gauNEGF.matTools) getHOMOLUMO() (gauNEGF.scf.NEGF method) getSigma() (gauNEGF.scf.NEGF method) (gauNEGF.scfE.NEGFE method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) gList (gauNEGF.surfG3D.surfG3 attribute) (gauNEGF.surfGBethe.surfGB attribute) gPrev (gauNEGF.surfG1D.surfG attribute) GrInt() (in module gauNEGF.integrate) GrIntCross() (in module gauNEGF.integrate) GrLessInt() (in module gauNEGF.integrate) gSurf() (gauNEGF.surfG3D.surfGAt3D method)

I

indsList (gauNEGF.surfGTester.surfGTest attribute) indsLists (gauNEGF.surfGBethe.surfGB attribute) integralCheck() (gauNEGF.scfE.NEGFE method) integralFit() (in module gauNEGF.density)

integralFitNEGF() (in module gauNEGF.density) integratePoints() (in module gauNEGF.density) integratePointsAdaptiveANT() (in module gauNEGF.density) inv() (in module gauNEGF.utils) inv_sqrt_general() (in module gauNEGF.utils)

L

latVecs (gauNEGF.surfGBethe.surfGB attribute)

M

module gauNEGF.config gauNEGF.density gauNEGF.integrate gauNEGF.matTools gauNEGF.protocols gauNEGF.scf gauNEGF.scfE gauNEGF.spinTools gauNEGF.surfG1D gauNEGF.surfG3D gauNEGF.surfGBethe gauNEGF.surfGTester gauNEGF.transport gauNEGF.utils

N

N (gauNEGF.surfGTester.surfGTest attribute) NEGF (class in gauNEGF.scf) NEGFE (class in gauNEGF.scfE) nelec (gauNEGF.scf.NEGF attribute)

nIndLists (gauNEGF.surfGBethe.surfGB attribute) NN (gauNEGF.surfG3D.surfGAt3D attribute) (gauNEGF.surfGBethe.surfGBAt attribute) num_contacts (gauNEGF.protocols.SurfGProtocol attribute)

P

P (gauNEGF.scf.NEGF attribute) PMix() (gauNEGF.scf.NEGF method)

PToFock() (gauNEGF.scf.NEGF method) (gauNEGF.scfE.NEGFE method)

R

readBetheParams() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method)

runAllTests() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) runDFT() (gauNEGF.scf.NEGF method)

S

S (gauNEGF.protocols.SurfGProtocol attribute) (gauNEGF.scf.NEGF attribute) (gauNEGF.surfG1D.surfG attribute) (gauNEGF.surfG3D.surfG3 attribute) (gauNEGF.surfG3D.surfGAt3D attribute) (gauNEGF.surfGBethe.surfGBAt attribute) (gauNEGF.surfGTester.surfGTest attribute) saveMAT() (gauNEGF.scf.NEGF method) SCF() (gauNEGF.scf.NEGF method) setContact1D() (gauNEGF.scfE.NEGFE method) setContactBethe() (gauNEGF.scfE.NEGFE method) setContacts() (gauNEGF.scf.NEGF method) setDen() (gauNEGF.scf.NEGF method) setF() (gauNEGF.protocols.SurfGProtocol method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGB method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method) setFock() (gauNEGF.scf.NEGF method) setIntegralLimits() (gauNEGF.scfE.NEGFE method) setSigma() (gauNEGF.scf.NEGF method) (gauNEGF.scfE.NEGFE method) setVoltage() (gauNEGF.scf.NEGF method) (gauNEGF.scfE.NEGFE method) shard_array() (in module gauNEGF.config) sig (gauNEGF.surfGTester.surfGTest attribute) sigma() (gauNEGF.protocols.SurfGProtocol method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGB method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method)

sigmaBulk() (gauNEGF.surfG3D.surfGAt3D method) SigmaCalculator (class in gauNEGF.transport) sigmaK() (gauNEGF.surfGBethe.surfGBAt method) sigmaSurf() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method) sigmaTot() (gauNEGF.protocols.SurfGProtocol method) (gauNEGF.surfG1D.surfG method) (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGB method) (gauNEGF.surfGBethe.surfGBAt method) (gauNEGF.surfGTester.surfGTest method) spawnNEGF() (gauNEGF.scfE.NEGFE method) spinorTF() (in module gauNEGF.spinTools) stauList (gauNEGF.surfG1D.surfG attribute) storeDen() (in module gauNEGF.matTools) surfG (class in gauNEGF.surfG1D) surfG3 (class in gauNEGF.surfG3D) surfGAt3D (class in gauNEGF.surfG3D) surfGB (class in gauNEGF.surfGBethe) surfGBAt (class in gauNEGF.surfGBethe) SurfGProtocol (class in gauNEGF.protocols) surfGTest (class in gauNEGF.surfGTester)

T

tauList (gauNEGF.surfG1D.surfG attribute) testDDInteraction() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) testDOrbitalFunctions() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) testDOrbitalSymmetry() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method)

testHoppingPhysics() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) testPDInteraction() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) transmission_single_energy() (in module gauNEGF.transport)

U

updateFermi() (gauNEGF.surfG3D.surfG3 method) (gauNEGF.surfGBethe.surfGB method) updateH() (gauNEGF.surfG3D.surfGAt3D method) (gauNEGF.surfGBethe.surfGBAt method)

updateN() (gauNEGF.scf.NEGF method) updatePulay() (gauNEGF.scf.NEGF method)

W

writeChk() (gauNEGF.scf.NEGF method)

X

X (gauNEGF.surfG1D.surfG attribute) (gauNEGF.surfGTester.surfGTest attribute)

Xi (gauNEGF.surfG1D.surfG attribute)