# SMEAGOL

References: Ahart2024

Parameters for NEGF/SMEAGOL simulation. [Edit on GitHub]

Subsections

- BS.SUBSYSTEMSBOUNDARIES

## Keywords

- SECTION_PARAMETERS

- AM.ATOMLISTBS

- AM.CRITERIUM

- AM.DELTAINIT

- AM.DELTATODE

- AM.MAXDEPTH

- AM.NUMBERDIVISIONS

- ATOMLEFTVCTE

- ATOMRIGHTVCTE

- BS.ADD

- BS.DELTA

- BS.ESKIP

- BS.METHOD

- BS.MIDDLEORBITAL

- BS.MINIMUM

- BS.SETOCCUPATION

- BS.SKIP

- BS.SUBSYSTEMS

- BS.SUBSYSTEMSDELTA

- BS.TOLERANCE

- BS.TYPEOFRUN

- BS.WRITETRANSMISSION

- BULKLEAD

- CALCIETS

- CALCMPSH

- CB.MAXKAPPA

- CBS.PRINTWAVEFUNCTION

- CBS.SUBSYSTEM

- CURRENT.WRITETRANSMISSION

- DELTA

- DELTATRANSMISSION

- EM.ADDRHOGATE

- EM.ADDVGISOLATEDLOCALCHARGES

- EM.CALLIMPURITYSOLVER

- EM.COMPUTEIMPURITYGFMATSUBARA

- EM.COOPCALCULATE

- EM.COOPNUMBEROFBONDS

- EM.CURRENTDENSITY

- EM.CURRENTDENSITYK

- EM.CURRENTDENSITYK_ENE

- EM.CURRENTDENSITYTRC

- EM.CURRENTFLUXFL_L

- EM.CURRENTFLUXFL_R

- EM.CURRENTFLUXFR_L

- EM.CURRENTFLUXFR_R

- EM.CURRENTFLUXORBITAL1

- EM.CURRENTFLUXORBITAL2

- EM.DEBUGRHOGATE

- EM.ENDCODE1

- EM.HSTOL

- EM.INVERSESOLVER

- EM.LDOS

- EM.LDOS3

- EM.LDOSLEADSPROJECTION

- EM.NETRHOGATECHARGE

- EM.NONSELFCONSISTENTRUN

- EM.NPROCESSORSDISTRIBUTEMATRICES

- EM.NPROCESSORSINVERSE

- EM.NSETHBOUNDARYFROMLEADSL

- EM.NSETHBOUNDARYFROMLEADSR

- EM.ONEKP

- EM.ORDERN

- EM.OUTPUTINFO

- EM.PARALLELOVERKNUM

- EM.PRINTIMPURITYGFMATSUBARA

- EM.RHOGATELXMAX

- EM.RHOGATELXMIN

- EM.RHOGATELYMAX

- EM.RHOGATELYMIN

- EM.RHOGATELZMAX

- EM.RHOGATELZMIN

- EM.ROTATESPINLEADSLEFT.PHI

- EM.ROTATESPINLEADSLEFT.THETA

- EM.ROTATESPINLEADSRIGHT.PHI

- EM.ROTATESPINLEADSRIGHT.THETA

- EM.SETHBOUNDARYFROMLEADS

- EM.SETHLRZERO

- EM.SETHLRZERORATIOLEFT

- EM.SETHLRZERORATIORIGHT

- EM.SETRHOBOUNDARYFROMLEADS

- EM.SETRHOBOUNDARYOVERLAPFROMLEADS

- EM.SETRHOZEROIFHZERO

- EM.SKIPEQUILIBRIUMRHO

- EM.SKIPNONEQUILIBRIUMRHO

- EM.SPINTORQUEK

- EM.SPINTORQUEKSCALE

- EM.TIMEREVERSAL

- EM.TIMINGS

- EM.TMATRIX

- EM.TMATRIXPDOS

- EM.TMATRIXPDOSNWRITE

- EM.TMATRIXSETPHASEINDEX

- EM.TMATRIXWFS

- EM.TRANSMISSIONRL

- EM.TRCADDVCDFT

- EM.TRCCHANNELS

- EM.TRCCHANNELSWFS

- EM.TRCCHANNELSWFS_SKIPENE

- EM.TRCCHANNELSWFS_SKIPKP

- EM.TRCMAXCHANNELINDEX

- EM.TRCMINCHANNELINDEX

- EM.TRCSPINCOMPONENTS

- EM.TRCSPINCOMPONENTSORIBALSPLIT

- EM.WEIGHTRHO

- EM.WRITENK

- EMPDOSKSO

- ENERGLOWESTBOUND

- ENERGYGRIDTYPE

- FINALTRANSMRANGE

- HARTREELEADSBOTTOM

- HARTREELEADSLEFT

- HARTREELEADSRIGHT

- IK_SELECT

- INITTRANSMRANGE

- MD.TRCSAMPLING

- MD.TRCSKIP

- MPSHATOMFIRST

- MPSHATOMLAST

- MPSHORBFIRST

- MPSHORBLAST

- NENERGIMCIRCLE

- NENERGIMLINE

- NENERGREAL

- NIMAGES_IJ

- NPOLES

- NSLICES

- NTRANSMPOINTS

- NUMBERLINEARMIX

- PROJECT_NAME

- REGRESSION_TEST

- RUN_TYPE

- SETEMAX

- SETEMIN

- SETENERGYRANGE

- SIGMA.CHECKACCURACY

- SIGMA.COMPLEXBANDS

- SIGMA.CSVD

- SIGMA.DKIMAG

- SIGMA.DMAX

- SIGMA.DOSVV

- SIGMA.DSIGMADE

- SIGMA.DSVDMAX

- SIGMA.DSVDMIN

- SIGMA.EIMAG

- SIGMA.INVERTH1

- SIGMA.INVERTV

- SIGMA.METHOD

- SIGMA.NRERUNSIGMAMAX

- SIGMA.NX

- SIGMA.NXLEFT

- SIGMA.NXRIGHT

- SIGMA.NY

- SIGMA.NYLEFT

- SIGMA.NYRIGHT

- SIGMA.OVERWRITEHS

- SIGMA.PDOS

- SIGMA.RNOISE

- SIGMA.SAVE

- SIGMA.SKIPRIGHT

- SIGMA.SKIPSVD

- SIGMA.SKIPTRANSMISSION

- SIGMA.SVDTOLZERO

- SIGMA.TOLAB

- SIGMA.WARNINOUTPUT

- SIGMA.WIDEBANDIMAG

- SIGMA.WRITE

- SIGMA.WRITEEV

- SIGMA.WRITETODISK

- SKIPLASTITER

- SPINCONFLEADS

- TEMPERATURE

- TRANSMISSIONEMBED

- TRANSMISSIONOVERK

- TRC.EMDOS

- TRC.EMPDOS

- TRC.EMPDOSK

- TRC.LEADSDOS

- TRC.LEADSPDOS

- TRC.TRCOVERKWRITEIK

- TRCDE

- TRCDEAUTO

- TRCOEFFICIENTS

- TRCSCALEEF

- TYPEOFINTEGRAL

- VBIAS

- VGATE

- ZBROADENINGG

- ZEEMANTERMBX

- ZEEMANTERMBY

- ZEEMANTERMBZ

- ZLEFTVCTE

- ZRIGHTVCTE

- ZVGATEL

- ZVGATER

## Keyword descriptions

SECTION_PARAMETERS: logical = F

  Lone keyword: `T`

  Controls activation of SMEAGOL interface [Edit on GitHub]

AM.ATOMLISTBS: integer[ ]

  Usage: AM.AtomListBS {integer} {integer} .. {integer}

  Specifies a list of atoms to include. [Edit on GitHub]

AM.CRITERIUM: real = 2.00000000E+000

  AM.Criterium [Edit on GitHub]

AM.DELTAINIT: real = 1.00000000E-003

  AM.DeltaInit [Edit on GitHub]

AM.DELTATODE: real = 1.50000000E+000

  AM.DeltaToDe [Edit on GitHub]

AM.MAXDEPTH: integer = 15

  AM.MaxDepth [Edit on GitHub]

AM.NUMBERDIVISIONS: integer = 9

  AM.NumberDivisions [Edit on GitHub]

ATOMLEFTVCTE: integer = 1

  AtomLeftVcte [Edit on GitHub]

ATOMRIGHTVCTE: integer = -1

  AtomRightVcte [Edit on GitHub]

BS.ADD: logical = F

  Lone keyword: `T`

  BS.Add [Edit on GitHub]

BS.DELTA: real = 0.00000000E+000

  BS.Delta [Edit on GitHub]

BS.ESKIP: integer = 1

  BS.ESkip [Edit on GitHub]

BS.METHOD: integer = 0

  BS.Method [Edit on GitHub]

BS.MIDDLEORBITAL: integer = 0

  BS.MiddleOrbital [Edit on GitHub]

BS.MINIMUM: real = 0.00000000E+000

  BS.Minimum [Edit on GitHub]

BS.SETOCCUPATION: integer = 1

  BS.SetOccupation [Edit on GitHub]

BS.SKIP: integer = 1

  BS.Skip [Edit on GitHub]

BS.SUBSYSTEMS: integer = 2

  BS.Subsystems [Edit on GitHub]

BS.SUBSYSTEMSDELTA: real[ ]

  Usage: BS.SubSystemsDelta {real} {real} .. {real}

  Specifies a list of atoms to include. [Edit on GitHub]

BS.TOLERANCE: real = 1.00000000E-005

  BS.Tolerance [Edit on GitHub]

BS.TYPEOFRUN: integer = 0

  BS.TypeOfRun [Edit on GitHub]

BS.WRITETRANSMISSION: logical = F

  Lone keyword: `T`

  BS.WriteTransmission [Edit on GitHub]

BULKLEAD: enum = LR

  Valid values:

  - `LR` Identical left and right leads.

  - `L` Left bulk lead.

  - `R` Right bulk lead.

  Lead label for bulk transport calculation [Edit on GitHub]

CALCIETS: logical = F

  Lone keyword: `T`

  CalcIETS [Edit on GitHub]

CALCMPSH: logical = F

  Lone keyword: `T`

  CalcMPSH [Edit on GitHub]

CB.MAXKAPPA: real = 0.00000000E+000

  CB.MaxKappa [Edit on GitHub]

CBS.PRINTWAVEFUNCTION: logical = F

  Lone keyword: `T`

  CBS.PrintWaveFunction [Edit on GitHub]

CBS.SUBSYSTEM: logical = F

  Lone keyword: `T`

  CBS.SubSystem [Edit on GitHub]

CURRENT.WRITETRANSMISSION: logical = F

  Lone keyword: `T`

  Current.WriteTransmission [Edit on GitHub]

DELTA: real = 1.00000000E-010

  Delta [Edit on GitHub]

DELTATRANSMISSION: real = 0.00000000E+000

  DeltaTransmission [Edit on GitHub]

EM.ADDRHOGATE: logical = F

  Lone keyword: `T`

  EM.AddRhoGate [Edit on GitHub]

EM.ADDVGISOLATEDLOCALCHARGES: logical = T

  Lone keyword: `T`

  EM.AddVgIsolatedLocalCharges [Edit on GitHub]

EM.CALLIMPURITYSOLVER: logical = F

  Lone keyword: `T`

  EM.CallImpuritySolver [Edit on GitHub]

EM.COMPUTEIMPURITYGFMATSUBARA: logical = F

  Lone keyword: `T`

  EM.ComputeImpurityGfMatsubara [Edit on GitHub]

EM.COOPCALCULATE: logical = F

  Lone keyword: `T`

  EM.COOPCalculate [Edit on GitHub]

EM.COOPNUMBEROFBONDS: integer = 0

  EM.COOPNumberOfBonds [Edit on GitHub]

EM.CURRENTDENSITY: logical = F

  Lone keyword: `T`

  EM.CurrentDensity [Edit on GitHub]

EM.CURRENTDENSITYK: logical = F

  Lone keyword: `T`

  EM.CurrentDensityK [Edit on GitHub]

EM.CURRENTDENSITYK_ENE: logical = F

  Lone keyword: `T`

  EM.CurrentDensityK_Ene [Edit on GitHub]

EM.CURRENTDENSITYTRC: logical = F

  Lone keyword: `T`

  EM.CurrentDensityTRC [Edit on GitHub]

EM.CURRENTFLUXFL_L: real = 1.00000000E+000

  EM.CurrentFluxFL_L [Edit on GitHub]

EM.CURRENTFLUXFL_R: real = 0.00000000E+000

  EM.CurrentFluxFL_R [Edit on GitHub]

EM.CURRENTFLUXFR_L: real = 0.00000000E+000

  EM.CurrentFluxFR_L [Edit on GitHub]

EM.CURRENTFLUXFR_R: real = 1.00000000E+000

  EM.CurrentFluxFR_R [Edit on GitHub]

EM.CURRENTFLUXORBITAL1: integer = -1

  EM.CurrentFluxOrbital1 [Edit on GitHub]

EM.CURRENTFLUXORBITAL2: integer = -1

  EM.CurrentFluxOrbital2 [Edit on GitHub]

EM.DEBUGRHOGATE: logical = F

  Lone keyword: `T`

  EM.DebugRhoGate [Edit on GitHub]

EM.ENDCODE1: logical = F

  Lone keyword: `T`

  EM.EndCode1 [Edit on GitHub]

EM.HSTOL: real = 1.00000000E-010

  EM.HSTol [Edit on GitHub]

EM.INVERSESOLVER: integer = 1

  EM.InverseSolver [Edit on GitHub]

EM.LDOS: logical = F

  Lone keyword: `T`

  EM.LDOS [Edit on GitHub]

EM.LDOS3: logical = F

  Lone keyword: `T`

  EM.LDOS3 [Edit on GitHub]

EM.LDOSLEADSPROJECTION: integer = 0

  EM.LDOSLeadsProjection [Edit on GitHub]

EM.NETRHOGATECHARGE: real = 0.00000000E+000

  EM.NetRhoGateCharge [Edit on GitHub]

EM.NONSELFCONSISTENTRUN: logical = F

  Lone keyword: `T`

  EM.NonSelfConsistentRun [Edit on GitHub]

EM.NPROCESSORSDISTRIBUTEMATRICES: integer = 1

  EM.NProcessorsDistributeMatrices [Edit on GitHub]

EM.NPROCESSORSINVERSE: integer = 1

  EM.NProcessorsInverse [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSL: integer = 1

  EM.NSetHBoundaryFromLeadsL [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSR: integer = 1

  EM.NSetHBoundaryFromLeadsR [Edit on GitHub]

EM.ONEKP: integer = 0

  EM.OneKP [Edit on GitHub]

EM.ORDERN: logical = F

  Lone keyword: `T`

  EM.OrderN [Edit on GitHub]

EM.OUTPUTINFO: logical = F

  Lone keyword: `T`

  EM.OutputInfo [Edit on GitHub]

EM.PARALLELOVERKNUM: integer = 1

  EM.ParallelOverKNum [Edit on GitHub]

EM.PRINTIMPURITYGFMATSUBARA: logical = F

  Lone keyword: `T`

  EM.PrintImpurityGfMatsubara [Edit on GitHub]

EM.RHOGATELXMAX: real = 0.00000000E+000 [bohr]

  EM.RhoGateLxMax [Edit on GitHub]

EM.RHOGATELXMIN: real = 0.00000000E+000 [bohr]

  EM.RhoGateLxMin [Edit on GitHub]

EM.RHOGATELYMAX: real = 0.00000000E+000 [bohr]

  EM.RhoGateLyMax [Edit on GitHub]

EM.RHOGATELYMIN: real = 0.00000000E+000 [bohr]

  EM.RhoGateLyMin [Edit on GitHub]

EM.RHOGATELZMAX: real = 0.00000000E+000 [bohr]

  EM.RhoGateLzMax [Edit on GitHub]

EM.RHOGATELZMIN: real = 0.00000000E+000 [bohr]

  EM.RhoGateLzMin [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.PHI: real = 0.00000000E+000

  EM.RotateSpinLeadsLeft.Phi [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.THETA: real = 0.00000000E+000

  EM.RotateSpinLeadsLeft.Theta [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.PHI: real = 0.00000000E+000

  EM.RotateSpinLeadsRight.Phi [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.THETA: real = 0.00000000E+000

  EM.RotateSpinLeadsRight.Theta [Edit on GitHub]

EM.SETHBOUNDARYFROMLEADS: logical = T

  Lone keyword: `T`

  EM.SetHBoundaryFromLeads [Edit on GitHub]

EM.SETHLRZERO: logical = T

  Lone keyword: `T`

  EM.SetHLRZero [Edit on GitHub]

EM.SETHLRZERORATIOLEFT: real = 1.00000000E+000

  EM.SetHLRZeroRatioLeft [Edit on GitHub]

EM.SETHLRZERORATIORIGHT: real = 1.00000000E+000

  EM.SetHLRZeroRatioRight [Edit on GitHub]

EM.SETRHOBOUNDARYFROMLEADS: logical = T

  Lone keyword: `T`

  EM.SetRhoBoundaryFromLeads [Edit on GitHub]

EM.SETRHOBOUNDARYOVERLAPFROMLEADS: logical = T

  Lone keyword: `T`

  EM.SetRhoBoundaryOverlapFromLeads [Edit on GitHub]

EM.SETRHOZEROIFHZERO: logical = F

  Lone keyword: `T`

  EM.SetRhoZeroIfHZero [Edit on GitHub]

EM.SKIPEQUILIBRIUMRHO: logical = F

  Lone keyword: `T`

  EM.SkipEquilibriumRho [Edit on GitHub]

EM.SKIPNONEQUILIBRIUMRHO: logical = F

  Lone keyword: `T`

  EM.SkipNonEquilibriumRho [Edit on GitHub]

EM.SPINTORQUEK: logical = F

  Lone keyword: `T`

  EM.SpinTorqueK [Edit on GitHub]

EM.SPINTORQUEKSCALE: real = 1.00000000E+000

  EM.SpinTorqueKScale [Edit on GitHub]

EM.TIMEREVERSAL: logical = F

  Lone keyword: `T`

  EM.TimeReversal [Edit on GitHub]

EM.TIMINGS: logical = F

  Lone keyword: `T`

  EM.Timings [Edit on GitHub]

EM.TMATRIX: logical = F

  Lone keyword: `T`

  EM.TMatrix [Edit on GitHub]

EM.TMATRIXPDOS: logical = F

  Lone keyword: `T`

  EM.TMatrixPDOS [Edit on GitHub]

EM.TMATRIXPDOSNWRITE: integer = 20

  EM.TMatrixPDOSNWrite [Edit on GitHub]

EM.TMATRIXSETPHASEINDEX: integer = -1

  EM.TMatrixSetPhaseIndex [Edit on GitHub]

EM.TMATRIXWFS: logical = F

  Lone keyword: `T`

  EM.TMatrixWFS [Edit on GitHub]

EM.TRANSMISSIONRL: logical = F

  Lone keyword: `T`

  EM.TransmissionRL [Edit on GitHub]

EM.TRCADDVCDFT: logical = F

  Lone keyword: `T`

  EM.TRCAddVCDFT [Edit on GitHub]

EM.TRCCHANNELS: logical = F

  Lone keyword: `T`

  EM.TRCChannels [Edit on GitHub]

EM.TRCCHANNELSWFS: logical = F

  Lone keyword: `T`

  EM.TRCChannelsWFS [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPENE: integer = 100

  EM.TRCChannelsWFS_SkipEne [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPKP: integer = 100

  EM.TRCChannelsWFS_SkipKP [Edit on GitHub]

EM.TRCMAXCHANNELINDEX: integer = 0

  EM.TRCMaxChannelIndex [Edit on GitHub]

EM.TRCMINCHANNELINDEX: integer = 1

  EM.TRCMinChannelIndex [Edit on GitHub]

EM.TRCSPINCOMPONENTS: logical = F

  Lone keyword: `T`

  EM.TRCSpinComponents [Edit on GitHub]

EM.TRCSPINCOMPONENTSORIBALSPLIT: integer = 0

  EM.TRCSpinComponentsOribalSplit [Edit on GitHub]

EM.WEIGHTRHO: real = 5.00000000E-001

  EM.WeightRho [Edit on GitHub]

EM.WRITENK: logical = F

  Lone keyword: `T`

  EM.WriteNk [Edit on GitHub]

EMPDOSKSO: logical = F

  Lone keyword: `T`

  EMPDOSKSO [Edit on GitHub]

ENERGLOWESTBOUND: real = -7.00000000E+000 [Ry]

  EnergLowestBound [Edit on GitHub]

ENERGYGRIDTYPE: enum = TRADITIONAL

  Valid values:

  - `TRADITIONAL` Traditional grid.

  - `ADAPTIVEGRID` Adaptive grid.

  Type of energy grid [Edit on GitHub]

FINALTRANSMRANGE: real = -3.67500000E-001 [Ry]

  FinalTransmRange [Edit on GitHub]

HARTREELEADSBOTTOM: real = 0.00000000E+000 [Ry]

  HartreeLeadsBottom [Edit on GitHub]

HARTREELEADSLEFT: real = 0.00000000E+000 [bohr]

  HartreeLeadsLeft [Edit on GitHub]

HARTREELEADSRIGHT: real = 0.00000000E+000 [bohr]

  HartreeLeadsRight [Edit on GitHub]

IK_SELECT: integer = 0

  Ik_Select [Edit on GitHub]

INITTRANSMRANGE: real = -3.67500000E-001 [Ry]

  InitTransmRange [Edit on GitHub]

MD.TRCSAMPLING: integer = 1

  MD.TRCSampling [Edit on GitHub]

MD.TRCSKIP: integer = 0

  MD.TRCSkip [Edit on GitHub]

MPSHATOMFIRST: integer = 1

  MPSHAtomFirst [Edit on GitHub]

MPSHATOMLAST: integer = 1

  MPSHAtomLast [Edit on GitHub]

MPSHORBFIRST: integer = 1

  MPSHOrbFirst [Edit on GitHub]

MPSHORBLAST: integer = 1

  MPSHOrbLast [Edit on GitHub]

NENERGIMCIRCLE: integer = 32

  NenergImCircle [Edit on GitHub]

NENERGIMLINE: integer = 16

  NenergImLine [Edit on GitHub]

NENERGREAL: integer = 288

  NEnergReal [Edit on GitHub]

NIMAGES_IJ: integer[2] = 0 0

  Usage: NIMAGES_IJ 3 3

  Number of cell images along i and j cell vectors. If missing, determine the number of images based on sparsity pattern of the overlap matrix. [Edit on GitHub]

NPOLES: integer = 16

  NPoles [Edit on GitHub]

NSLICES: integer = 1

  NSlices [Edit on GitHub]

NTRANSMPOINTS: integer = 100

  NTransmPoints [Edit on GitHub]

NUMBERLINEARMIX: integer = 1

  NumberLinearMix [Edit on GitHub]

PROJECT_NAME: string = smeagol_project

  Name of this SMEAGOL project. SMEAGOL writes certain quantities into files named as smeagol_project.EXTENSION. The length of the project name should not exceed 20 characters. [Edit on GitHub]

REGRESSION_TEST: logical = F

  Lone keyword: `T`

  Enables regression test mode. Kohn-Sham and density matrices of semi-infinite leads are not written down. [Edit on GitHub]

RUN_TYPE: enum = BULKTRANSPORT

  Valid values:

  - `BULKTRANSPORT` Save Kohn-Sham and density matrices of semi-infinite leads.

  - `EMTRANSPORT` Run transport calculation for the extended molecule.

  Type of SMEAGOL calculation [Edit on GitHub]

SETEMAX: real = 1.00000000E+000

  SetEmax [Edit on GitHub]

SETEMIN: real = -1.00000000E+000

  SetEmin [Edit on GitHub]

SETENERGYRANGE: logical = F

  Lone keyword: `T`

  SetEnergyRange [Edit on GitHub]

SIGMA.CHECKACCURACY: logical = F

  Lone keyword: `T`

  Sigma.CheckAccuracy [Edit on GitHub]

SIGMA.COMPLEXBANDS: logical = F

  Lone keyword: `T`

  Sigma.ComplexBands [Edit on GitHub]

SIGMA.CSVD: logical = F

  Lone keyword: `T`

  Sigma.CSVD [Edit on GitHub]

SIGMA.DKIMAG: real = 1.00000000E-006

  Sigma.Dkimag [Edit on GitHub]

SIGMA.DMAX: real = 1.00000000E-005

  Sigma.DMax [Edit on GitHub]

SIGMA.DOSVV: logical = F

  Lone keyword: `T`

  Sigma.DOSVV [Edit on GitHub]

SIGMA.DSIGMADE: logical = F

  Lone keyword: `T`

  Sigma.DSigmaDE [Edit on GitHub]

SIGMA.DSVDMAX: real = 5.00000000E-012

  Sigma.DSVDMax [Edit on GitHub]

SIGMA.DSVDMIN: real = 1.00000000E-015

  Sigma.DSVDMin [Edit on GitHub]

SIGMA.EIMAG: real = 0.00000000E+000

  Sigma.EImag [Edit on GitHub]

SIGMA.INVERTH1: logical = F

  Lone keyword: `T`

  Sigma.InvertH1 [Edit on GitHub]

SIGMA.INVERTV: logical = F

  Lone keyword: `T`

  Sigma.InvertV [Edit on GitHub]

SIGMA.METHOD: integer = 1

  Sigma.Method [Edit on GitHub]

SIGMA.NRERUNSIGMAMAX: integer = 3

  Sigma.NRerunSigmaMax [Edit on GitHub]

SIGMA.NX: integer = 1

  Sigma.Nx [Edit on GitHub]

SIGMA.NXLEFT: integer = 1

  Sigma.NxLeft [Edit on GitHub]

SIGMA.NXRIGHT: integer = 1

  Sigma.NxRight [Edit on GitHub]

SIGMA.NY: integer = 1

  Sigma.Ny [Edit on GitHub]

SIGMA.NYLEFT: integer = 1

  Sigma.NyLeft [Edit on GitHub]

SIGMA.NYRIGHT: integer = 1

  Sigma.NyRight [Edit on GitHub]

SIGMA.OVERWRITEHS: logical = T

  Lone keyword: `T`

  Sigma.OverwriteHS [Edit on GitHub]

SIGMA.PDOS: logical = F

  Lone keyword: `T`

  Sigma.PDOS [Edit on GitHub]

SIGMA.RNOISE: real = 1.00000000E+000

  Sigma.RNoise [Edit on GitHub]

SIGMA.SAVE: integer = 0

  SIGMA.Save [Edit on GitHub]

SIGMA.SKIPRIGHT: logical = F

  Lone keyword: `T`

  Sigma.SkipRight [Edit on GitHub]

SIGMA.SKIPSVD: real = 1.00000000E+003

  Sigma.SkipSVD [Edit on GitHub]

SIGMA.SKIPTRANSMISSION: logical = F

  Lone keyword: `T`

  Sigma.SkipTransmission [Edit on GitHub]

SIGMA.SVDTOLZERO: real = 1.00000000E-008

  Sigma.SVDTolZero [Edit on GitHub]

SIGMA.TOLAB: real = 1.00000000E-006

  Sigma.Tolab [Edit on GitHub]

SIGMA.WARNINOUTPUT: real = 1.00000000E-005 [Ry]

  Sigma.WarnInOutput [Edit on GitHub]

SIGMA.WIDEBANDIMAG: real = 0.00000000E+000

  Sigma.WideBandImag [Edit on GitHub]

SIGMA.WRITE: logical = F

  Lone keyword: `T`

  Sigma.Write [Edit on GitHub]

SIGMA.WRITEEV: logical = F

  Lone keyword: `T`

  Sigma.WriteEV [Edit on GitHub]

SIGMA.WRITETODISK: logical = F

  Lone keyword: `T`

  Sigma.WriteToDisk [Edit on GitHub]

SKIPLASTITER: logical = F

  Lone keyword: `T`

  SkipLastIter [Edit on GitHub]

SPINCONFLEADS: integer = 0

  SpinConfLeads [Edit on GitHub]

TEMPERATURE: real = 3.00000000E+002 [K]

  Electronic temperature of the extended molecule. Temperature of semi-infinite leads are taken from SMEAR / ELECTRONIC_TEMPERATURE keyword of relevant bulk-transport calculations. [Edit on GitHub]

TRANSMISSIONEMBED: logical = T

  Lone keyword: `T`

  TransmissionEmbed [Edit on GitHub]

TRANSMISSIONOVERK: logical = F

  Lone keyword: `T`

  TransmissionOverK [Edit on GitHub]

TRC.EMDOS: logical = F

  Lone keyword: `T`

  TRC.EMDOS [Edit on GitHub]

TRC.EMPDOS: logical = F

  Lone keyword: `T`

  TRC.EMPDOS [Edit on GitHub]

TRC.EMPDOSK: logical = F

  Lone keyword: `T`

  TRC.EMPDOSK [Edit on GitHub]

TRC.LEADSDOS: logical = F

  Lone keyword: `T`

  TRC.LeadsDOS [Edit on GitHub]

TRC.LEADSPDOS: logical = F

  Lone keyword: `T`

  TRC.LeadsPDOS [Edit on GitHub]

TRC.TRCOVERKWRITEIK: logical = F

  Lone keyword: `T`

  TRC.TrcOverKWriteIk [Edit on GitHub]

TRCDE: real = 0.00000000E+000 [Ry]

  TRCDE [Edit on GitHub]

TRCDEAUTO: logical = F

  Lone keyword: `T`

  TRCDEAuto [Edit on GitHub]

TRCOEFFICIENTS: logical = F

  Lone keyword: `T`

  TrCoefficients [Edit on GitHub]

TRCSCALEEF: logical = T

  Lone keyword: `T`

  TRCScaleEf [Edit on GitHub]

TYPEOFINTEGRAL: enum = GAUSS-LEGENDRE

  Valid values:

  - `GAUSS-LEGENDRE` Gauss-Legendre quadrature method.

  - `GAUSS-CHEBYSHEV` Gauss-Chebyshev quadrature method.

  Method to integrate Green’s functions [Edit on GitHub]

VBIAS: real = 0.00000000E+000 [Ry]

  VBias [Edit on GitHub]

VGATE: real = 0.00000000E+000 [Ry]

  VGate [Edit on GitHub]

ZBROADENINGG: real = 1.00000000E+000 [bohr]

  ZBroadeningG [Edit on GitHub]

ZEEMANTERMBX: real = 0.00000000E+000 [Ry]

  ZeemanTermBx [Edit on GitHub]

ZEEMANTERMBY: real = 0.00000000E+000 [Ry]

  ZeemanTermBy [Edit on GitHub]

ZEEMANTERMBZ: real = 0.00000000E+000 [Ry]

  ZeemanTermBz [Edit on GitHub]

ZLEFTVCTE: real = 0.00000000E+000 [bohr]

  ZLeftVcte [Edit on GitHub]

ZRIGHTVCTE: real = 0.00000000E+000 [bohr]

  ZRightVcte [Edit on GitHub]

ZVGATEL: real = 0.00000000E+000 [bohr]

  ZVGateL [Edit on GitHub]

ZVGATER: real = 0.00000000E+000 [bohr]

  ZVGateR [Edit on GitHub]