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

Type: logical
Default: F
Lone keyword: T

Description: Controls activation of SMEAGOL interface [Edit on GitHub]

AM.ATOMLISTBS

Type: integer[ ]
Usage: AM.AtomListBS {integer} {integer} .. {integer}

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

AM.CRITERIUM

Type: real
Default: 2.00000000E+000

Description: AM.Criterium [Edit on GitHub]

AM.DELTAINIT

Type: real
Default: 1.00000000E-003

Description: AM.DeltaInit [Edit on GitHub]

AM.DELTATODE

Type: real
Default: 1.50000000E+000

Description: AM.DeltaToDe [Edit on GitHub]

AM.MAXDEPTH

Type: integer
Default: 15

Description: AM.MaxDepth [Edit on GitHub]

AM.NUMBERDIVISIONS

Type: integer
Default: 9

Description: AM.NumberDivisions [Edit on GitHub]

ATOMLEFTVCTE

Type: integer
Default: 1

Description: AtomLeftVcte [Edit on GitHub]

ATOMRIGHTVCTE

Type: integer
Default: -1

Description: AtomRightVcte [Edit on GitHub]

BS.ADD

Type: logical
Default: F
Lone keyword: T

Description: BS.Add [Edit on GitHub]

BS.DELTA

Type: real
Default: 0.00000000E+000

Description: BS.Delta [Edit on GitHub]

BS.ESKIP

Type: integer
Default: 1

Description: BS.ESkip [Edit on GitHub]

BS.METHOD

Type: integer
Default: 0

Description: BS.Method [Edit on GitHub]

BS.MIDDLEORBITAL

Type: integer
Default: 0

Description: BS.MiddleOrbital [Edit on GitHub]

BS.MINIMUM

Type: real
Default: 0.00000000E+000

Description: BS.Minimum [Edit on GitHub]

BS.SETOCCUPATION

Type: integer
Default: 1

Description: BS.SetOccupation [Edit on GitHub]

BS.SKIP

Type: integer
Default: 1

Description: BS.Skip [Edit on GitHub]

BS.SUBSYSTEMS

Type: integer
Default: 2

Description: BS.Subsystems [Edit on GitHub]

BS.SUBSYSTEMSDELTA

Type: real[ ]
Usage: BS.SubSystemsDelta {real} {real} .. {real}

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

BS.TOLERANCE

Type: real
Default: 1.00000000E-005

Description: BS.Tolerance [Edit on GitHub]

BS.TYPEOFRUN

Type: integer
Default: 0

Description: BS.TypeOfRun [Edit on GitHub]

BS.WRITETRANSMISSION

Type: logical
Default: F
Lone keyword: T

Description: BS.WriteTransmission [Edit on GitHub]

BULKLEAD

Type: enum
Default: LR

Description: Lead label for bulk transport calculation [Edit on GitHub]

Valid values:

LR Identical left and right leads.
L Left bulk lead.
R Right bulk lead.

CALCIETS

Type: logical
Default: F
Lone keyword: T

Description: CalcIETS [Edit on GitHub]

CALCMPSH

Type: logical
Default: F
Lone keyword: T

Description: CalcMPSH [Edit on GitHub]

CB.MAXKAPPA

Type: real
Default: 0.00000000E+000

Description: CB.MaxKappa [Edit on GitHub]

CBS.PRINTWAVEFUNCTION

Type: logical
Default: F
Lone keyword: T

Description: CBS.PrintWaveFunction [Edit on GitHub]

CBS.SUBSYSTEM

Type: logical
Default: F
Lone keyword: T

Description: CBS.SubSystem [Edit on GitHub]

CURRENT.WRITETRANSMISSION

Type: logical
Default: F
Lone keyword: T

Description: Current.WriteTransmission [Edit on GitHub]

DELTA

Type: real
Default: 1.00000000E-010

Description: Delta [Edit on GitHub]

DELTATRANSMISSION

Type: real
Default: 0.00000000E+000

Description: DeltaTransmission [Edit on GitHub]

EM.ADDRHOGATE

Type: logical
Default: F
Lone keyword: T

Description: EM.AddRhoGate [Edit on GitHub]

EM.ADDVGISOLATEDLOCALCHARGES

Type: logical
Default: T
Lone keyword: T

Description: EM.AddVgIsolatedLocalCharges [Edit on GitHub]

EM.CALLIMPURITYSOLVER

Type: logical
Default: F
Lone keyword: T

Description: EM.CallImpuritySolver [Edit on GitHub]

EM.COMPUTEIMPURITYGFMATSUBARA

Type: logical
Default: F
Lone keyword: T

Description: EM.ComputeImpurityGfMatsubara [Edit on GitHub]

EM.COOPCALCULATE

Type: logical
Default: F
Lone keyword: T

Description: EM.COOPCalculate [Edit on GitHub]

EM.COOPNUMBEROFBONDS

Type: integer
Default: 0

Description: EM.COOPNumberOfBonds [Edit on GitHub]

EM.CURRENTDENSITY

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensity [Edit on GitHub]

EM.CURRENTDENSITYK

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityK [Edit on GitHub]

EM.CURRENTDENSITYK_ENE

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityK_Ene [Edit on GitHub]

EM.CURRENTDENSITYTRC

Type: logical
Default: F
Lone keyword: T

Description: EM.CurrentDensityTRC [Edit on GitHub]

EM.CURRENTFLUXFL_L

Type: real
Default: 1.00000000E+000

Description: EM.CurrentFluxFL_L [Edit on GitHub]

EM.CURRENTFLUXFL_R

Type: real
Default: 0.00000000E+000

Description: EM.CurrentFluxFL_R [Edit on GitHub]

EM.CURRENTFLUXFR_L

Type: real
Default: 0.00000000E+000

Description: EM.CurrentFluxFR_L [Edit on GitHub]

EM.CURRENTFLUXFR_R

Type: real
Default: 1.00000000E+000

Description: EM.CurrentFluxFR_R [Edit on GitHub]

EM.CURRENTFLUXORBITAL1

Type: integer
Default: -1

Description: EM.CurrentFluxOrbital1 [Edit on GitHub]

EM.CURRENTFLUXORBITAL2

Type: integer
Default: -1

Description: EM.CurrentFluxOrbital2 [Edit on GitHub]

EM.DEBUGRHOGATE

Type: logical
Default: F
Lone keyword: T

Description: EM.DebugRhoGate [Edit on GitHub]

EM.ENDCODE1

Type: logical
Default: F
Lone keyword: T

Description: EM.EndCode1 [Edit on GitHub]

EM.HSTOL

Type: real
Default: 1.00000000E-010

Description: EM.HSTol [Edit on GitHub]

EM.INVERSESOLVER

Type: integer
Default: 1

Description: EM.InverseSolver [Edit on GitHub]

EM.LDOS

Type: logical
Default: F
Lone keyword: T

Description: EM.LDOS [Edit on GitHub]

EM.LDOS3

Type: logical
Default: F
Lone keyword: T

Description: EM.LDOS3 [Edit on GitHub]

EM.LDOSLEADSPROJECTION

Type: integer
Default: 0

Description: EM.LDOSLeadsProjection [Edit on GitHub]

EM.NETRHOGATECHARGE

Type: real
Default: 0.00000000E+000

Description: EM.NetRhoGateCharge [Edit on GitHub]

EM.NONSELFCONSISTENTRUN

Type: logical
Default: F
Lone keyword: T

Description: EM.NonSelfConsistentRun [Edit on GitHub]

EM.NPROCESSORSDISTRIBUTEMATRICES

Type: integer
Default: 1

Description: EM.NProcessorsDistributeMatrices [Edit on GitHub]

EM.NPROCESSORSINVERSE

Type: integer
Default: 1

Description: EM.NProcessorsInverse [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSL

Type: integer
Default: 1

Description: EM.NSetHBoundaryFromLeadsL [Edit on GitHub]

EM.NSETHBOUNDARYFROMLEADSR

Type: integer
Default: 1

Description: EM.NSetHBoundaryFromLeadsR [Edit on GitHub]

EM.ONEKP

Type: integer
Default: 0

Description: EM.OneKP [Edit on GitHub]

EM.ORDERN

Type: logical
Default: F
Lone keyword: T

Description: EM.OrderN [Edit on GitHub]

EM.OUTPUTINFO

Type: logical
Default: F
Lone keyword: T

Description: EM.OutputInfo [Edit on GitHub]

EM.PARALLELOVERKNUM

Type: integer
Default: 1

Description: EM.ParallelOverKNum [Edit on GitHub]

EM.PRINTIMPURITYGFMATSUBARA

Type: logical
Default: F
Lone keyword: T

Description: EM.PrintImpurityGfMatsubara [Edit on GitHub]

EM.RHOGATELXMAX

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLxMax [Edit on GitHub]

EM.RHOGATELXMIN

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLxMin [Edit on GitHub]

EM.RHOGATELYMAX

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLyMax [Edit on GitHub]

EM.RHOGATELYMIN

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLyMin [Edit on GitHub]

EM.RHOGATELZMAX

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLzMax [Edit on GitHub]

EM.RHOGATELZMIN

Type: real
Default: 0.00000000E+000 [bohr]

Description: EM.RhoGateLzMin [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.PHI

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsLeft.Phi [Edit on GitHub]

EM.ROTATESPINLEADSLEFT.THETA

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsLeft.Theta [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.PHI

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsRight.Phi [Edit on GitHub]

EM.ROTATESPINLEADSRIGHT.THETA

Type: real
Default: 0.00000000E+000

Description: EM.RotateSpinLeadsRight.Theta [Edit on GitHub]

EM.SETHBOUNDARYFROMLEADS

Type: logical
Default: T
Lone keyword: T

Description: EM.SetHBoundaryFromLeads [Edit on GitHub]

EM.SETHLRZERO

Type: logical
Default: T
Lone keyword: T

Description: EM.SetHLRZero [Edit on GitHub]

EM.SETHLRZERORATIOLEFT

Type: real
Default: 1.00000000E+000

Description: EM.SetHLRZeroRatioLeft [Edit on GitHub]

EM.SETHLRZERORATIORIGHT

Type: real
Default: 1.00000000E+000

Description: EM.SetHLRZeroRatioRight [Edit on GitHub]

EM.SETRHOBOUNDARYFROMLEADS

Type: logical
Default: T
Lone keyword: T

Description: EM.SetRhoBoundaryFromLeads [Edit on GitHub]

EM.SETRHOBOUNDARYOVERLAPFROMLEADS

Type: logical
Default: T
Lone keyword: T

Description: EM.SetRhoBoundaryOverlapFromLeads [Edit on GitHub]

EM.SETRHOZEROIFHZERO

Type: logical
Default: F
Lone keyword: T

Description: EM.SetRhoZeroIfHZero [Edit on GitHub]

EM.SKIPEQUILIBRIUMRHO

Type: logical
Default: F
Lone keyword: T

Description: EM.SkipEquilibriumRho [Edit on GitHub]

EM.SKIPNONEQUILIBRIUMRHO

Type: logical
Default: F
Lone keyword: T

Description: EM.SkipNonEquilibriumRho [Edit on GitHub]

EM.SPINTORQUEK

Type: logical
Default: F
Lone keyword: T

Description: EM.SpinTorqueK [Edit on GitHub]

EM.SPINTORQUEKSCALE

Type: real
Default: 1.00000000E+000

Description: EM.SpinTorqueKScale [Edit on GitHub]

EM.TIMEREVERSAL

Type: logical
Default: F
Lone keyword: T

Description: EM.TimeReversal [Edit on GitHub]

EM.TIMINGS

Type: logical
Default: F
Lone keyword: T

Description: EM.Timings [Edit on GitHub]

EM.TMATRIX

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrix [Edit on GitHub]

EM.TMATRIXPDOS

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrixPDOS [Edit on GitHub]

EM.TMATRIXPDOSNWRITE

Type: integer
Default: 20

Description: EM.TMatrixPDOSNWrite [Edit on GitHub]

EM.TMATRIXSETPHASEINDEX

Type: integer
Default: -1

Description: EM.TMatrixSetPhaseIndex [Edit on GitHub]

EM.TMATRIXWFS

Type: logical
Default: F
Lone keyword: T

Description: EM.TMatrixWFS [Edit on GitHub]

EM.TRANSMISSIONRL

Type: logical
Default: F
Lone keyword: T

Description: EM.TransmissionRL [Edit on GitHub]

EM.TRCADDVCDFT

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCAddVCDFT [Edit on GitHub]

EM.TRCCHANNELS

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCChannels [Edit on GitHub]

EM.TRCCHANNELSWFS

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCChannelsWFS [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPENE

Type: integer
Default: 100

Description: EM.TRCChannelsWFS_SkipEne [Edit on GitHub]

EM.TRCCHANNELSWFS_SKIPKP

Type: integer
Default: 100

Description: EM.TRCChannelsWFS_SkipKP [Edit on GitHub]

EM.TRCMAXCHANNELINDEX

Type: integer
Default: 0

Description: EM.TRCMaxChannelIndex [Edit on GitHub]

EM.TRCMINCHANNELINDEX

Type: integer
Default: 1

Description: EM.TRCMinChannelIndex [Edit on GitHub]

EM.TRCSPINCOMPONENTS

Type: logical
Default: F
Lone keyword: T

Description: EM.TRCSpinComponents [Edit on GitHub]

EM.TRCSPINCOMPONENTSORIBALSPLIT

Type: integer
Default: 0

Description: EM.TRCSpinComponentsOribalSplit [Edit on GitHub]

EM.WEIGHTRHO

Type: real
Default: 5.00000000E-001

Description: EM.WeightRho [Edit on GitHub]

EM.WRITENK

Type: logical
Default: F
Lone keyword: T

Description: EM.WriteNk [Edit on GitHub]

EMPDOSKSO

Type: logical
Default: F
Lone keyword: T

Description: EMPDOSKSO [Edit on GitHub]

ENERGLOWESTBOUND

Type: real
Default: -7.00000000E+000 [Ry]

Description: EnergLowestBound [Edit on GitHub]

ENERGYGRIDTYPE

Type: enum
Default: TRADITIONAL

Description: Type of energy grid [Edit on GitHub]

Valid values:

TRADITIONAL Traditional grid.
ADAPTIVEGRID Adaptive grid.

FINALTRANSMRANGE

Type: real
Default: -3.67500000E-001 [Ry]

Description: FinalTransmRange [Edit on GitHub]

HARTREELEADSBOTTOM

Type: real
Default: 0.00000000E+000 [Ry]

Description: HartreeLeadsBottom [Edit on GitHub]

HARTREELEADSLEFT

Type: real
Default: 0.00000000E+000 [bohr]

Description: HartreeLeadsLeft [Edit on GitHub]

HARTREELEADSRIGHT

Type: real
Default: 0.00000000E+000 [bohr]

Description: HartreeLeadsRight [Edit on GitHub]

IK_SELECT

Type: integer
Default: 0

Description: Ik_Select [Edit on GitHub]

INITTRANSMRANGE

Type: real
Default: -3.67500000E-001 [Ry]

Description: InitTransmRange [Edit on GitHub]

MD.TRCSAMPLING

Type: integer
Default: 1

Description: MD.TRCSampling [Edit on GitHub]

MD.TRCSKIP

Type: integer
Default: 0

Description: MD.TRCSkip [Edit on GitHub]

MPSHATOMFIRST

Type: integer
Default: 1

Description: MPSHAtomFirst [Edit on GitHub]

MPSHATOMLAST

Type: integer
Default: 1

Description: MPSHAtomLast [Edit on GitHub]

MPSHORBFIRST

Type: integer
Default: 1

Description: MPSHOrbFirst [Edit on GitHub]

MPSHORBLAST

Type: integer
Default: 1

Description: MPSHOrbLast [Edit on GitHub]

NENERGIMCIRCLE

Type: integer
Default: 32

Description: NenergImCircle [Edit on GitHub]

NENERGIMLINE

Type: integer
Default: 16

Description: NenergImLine [Edit on GitHub]

NENERGREAL

Type: integer
Default: 288

Description: NEnergReal [Edit on GitHub]

NIMAGES_IJ

Type: integer[2]
Default: 0 0
Usage: NIMAGES_IJ 3 3

Description: 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

Type: integer
Default: 16

Description: NPoles [Edit on GitHub]

NSLICES

Type: integer
Default: 1

Description: NSlices [Edit on GitHub]

NTRANSMPOINTS

Type: integer
Default: 100

Description: NTransmPoints [Edit on GitHub]

NUMBERLINEARMIX

Type: integer
Default: 1

Description: NumberLinearMix [Edit on GitHub]

PROJECT_NAME

Type: string
Default: smeagol_project

Description: 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

Type: logical
Default: F
Lone keyword: T

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

RUN_TYPE

Type: enum
Default: BULKTRANSPORT

Description: Type of SMEAGOL calculation [Edit on GitHub]

Valid values:

BULKTRANSPORT Save Kohn-Sham and density matrices of semi-infinite leads.
EMTRANSPORT Run transport calculation for the extended molecule.

SETEMAX

Type: real
Default: 1.00000000E+000

Description: SetEmax [Edit on GitHub]

SETEMIN

Type: real
Default: -1.00000000E+000

Description: SetEmin [Edit on GitHub]

SETENERGYRANGE

Type: logical
Default: F
Lone keyword: T

Description: SetEnergyRange [Edit on GitHub]

SIGMA.CHECKACCURACY

Type: logical
Default: F
Lone keyword: T

Description: Sigma.CheckAccuracy [Edit on GitHub]

SIGMA.COMPLEXBANDS

Type: logical
Default: F
Lone keyword: T

Description: Sigma.ComplexBands [Edit on GitHub]

SIGMA.CSVD

Type: logical
Default: F
Lone keyword: T

Description: Sigma.CSVD [Edit on GitHub]

SIGMA.DKIMAG

Type: real
Default: 1.00000000E-006

Description: Sigma.Dkimag [Edit on GitHub]

SIGMA.DMAX

Type: real
Default: 1.00000000E-005

Description: Sigma.DMax [Edit on GitHub]

SIGMA.DOSVV

Type: logical
Default: F
Lone keyword: T

Description: Sigma.DOSVV [Edit on GitHub]

SIGMA.DSIGMADE

Type: logical
Default: F
Lone keyword: T

Description: Sigma.DSigmaDE [Edit on GitHub]

SIGMA.DSVDMAX

Type: real
Default: 5.00000000E-012

Description: Sigma.DSVDMax [Edit on GitHub]

SIGMA.DSVDMIN

Type: real
Default: 1.00000000E-015

Description: Sigma.DSVDMin [Edit on GitHub]

SIGMA.EIMAG

Type: real
Default: 0.00000000E+000

Description: Sigma.EImag [Edit on GitHub]

SIGMA.INVERTH1

Type: logical
Default: F
Lone keyword: T

Description: Sigma.InvertH1 [Edit on GitHub]

SIGMA.INVERTV

Type: logical
Default: F
Lone keyword: T

Description: Sigma.InvertV [Edit on GitHub]

SIGMA.METHOD

Type: integer
Default: 1

Description: Sigma.Method [Edit on GitHub]

SIGMA.NRERUNSIGMAMAX

Type: integer
Default: 3

Description: Sigma.NRerunSigmaMax [Edit on GitHub]

SIGMA.NX

Type: integer
Default: 1

Description: Sigma.Nx [Edit on GitHub]

SIGMA.NXLEFT

Type: integer
Default: 1

Description: Sigma.NxLeft [Edit on GitHub]

SIGMA.NXRIGHT

Type: integer
Default: 1

Description: Sigma.NxRight [Edit on GitHub]

SIGMA.NY

Type: integer
Default: 1

Description: Sigma.Ny [Edit on GitHub]

SIGMA.NYLEFT

Type: integer
Default: 1

Description: Sigma.NyLeft [Edit on GitHub]

SIGMA.NYRIGHT

Type: integer
Default: 1

Description: Sigma.NyRight [Edit on GitHub]

SIGMA.OVERWRITEHS

Type: logical
Default: T
Lone keyword: T

Description: Sigma.OverwriteHS [Edit on GitHub]

SIGMA.PDOS

Type: logical
Default: F
Lone keyword: T

Description: Sigma.PDOS [Edit on GitHub]

SIGMA.RNOISE

Type: real
Default: 1.00000000E+000

Description: Sigma.RNoise [Edit on GitHub]

SIGMA.SAVE

Type: integer
Default: 0

Description: SIGMA.Save [Edit on GitHub]

SIGMA.SKIPRIGHT

Type: logical
Default: F
Lone keyword: T

Description: Sigma.SkipRight [Edit on GitHub]

SIGMA.SKIPSVD

Type: real
Default: 1.00000000E+003

Description: Sigma.SkipSVD [Edit on GitHub]

SIGMA.SKIPTRANSMISSION

Type: logical
Default: F
Lone keyword: T

Description: Sigma.SkipTransmission [Edit on GitHub]

SIGMA.SVDTOLZERO

Type: real
Default: 1.00000000E-008

Description: Sigma.SVDTolZero [Edit on GitHub]

SIGMA.TOLAB

Type: real
Default: 1.00000000E-006

Description: Sigma.Tolab [Edit on GitHub]

SIGMA.WARNINOUTPUT

Type: real
Default: 1.00000000E-005 [Ry]

Description: Sigma.WarnInOutput [Edit on GitHub]

SIGMA.WIDEBANDIMAG

Type: real
Default: 0.00000000E+000

Description: Sigma.WideBandImag [Edit on GitHub]

SIGMA.WRITE

Type: logical
Default: F
Lone keyword: T

Description: Sigma.Write [Edit on GitHub]

SIGMA.WRITEEV

Type: logical
Default: F
Lone keyword: T

Description: Sigma.WriteEV [Edit on GitHub]

SIGMA.WRITETODISK

Type: logical
Default: F
Lone keyword: T

Description: Sigma.WriteToDisk [Edit on GitHub]

SKIPLASTITER

Type: logical
Default: F
Lone keyword: T

Description: SkipLastIter [Edit on GitHub]

SPINCONFLEADS

Type: integer
Default: 0

Description: SpinConfLeads [Edit on GitHub]

TEMPERATURE

Type: real
Default: 3.00000000E+002 [K]

Description: 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

Type: logical
Default: T
Lone keyword: T

Description: TransmissionEmbed [Edit on GitHub]

TRANSMISSIONOVERK

Type: logical
Default: F
Lone keyword: T

Description: TransmissionOverK [Edit on GitHub]

TRC.EMDOS

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMDOS [Edit on GitHub]

TRC.EMPDOS

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMPDOS [Edit on GitHub]

TRC.EMPDOSK

Type: logical
Default: F
Lone keyword: T

Description: TRC.EMPDOSK [Edit on GitHub]

TRC.LEADSDOS

Type: logical
Default: F
Lone keyword: T

Description: TRC.LeadsDOS [Edit on GitHub]

TRC.LEADSPDOS

Type: logical
Default: F
Lone keyword: T

Description: TRC.LeadsPDOS [Edit on GitHub]

TRC.TRCOVERKWRITEIK

Type: logical
Default: F
Lone keyword: T

Description: TRC.TrcOverKWriteIk [Edit on GitHub]

TRCDE

Type: real
Default: 0.00000000E+000 [Ry]

Description: TRCDE [Edit on GitHub]

TRCDEAUTO

Type: logical
Default: F
Lone keyword: T

Description: TRCDEAuto [Edit on GitHub]

TRCOEFFICIENTS

Type: logical
Default: F
Lone keyword: T

Description: TrCoefficients [Edit on GitHub]

TRCSCALEEF

Type: logical
Default: T
Lone keyword: T

Description: TRCScaleEf [Edit on GitHub]

TYPEOFINTEGRAL

Type: enum
Default: GAUSS-LEGENDRE

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

Valid values:

GAUSS-LEGENDRE Gauss-Legendre quadrature method.
GAUSS-CHEBYSHEV Gauss-Chebyshev quadrature method.

VBIAS

Type: real
Default: 0.00000000E+000 [Ry]

Description: VBias [Edit on GitHub]

VGATE

Type: real
Default: 0.00000000E+000 [Ry]

Description: VGate [Edit on GitHub]

ZBROADENINGG

Type: real
Default: 1.00000000E+000 [bohr]

Description: ZBroadeningG [Edit on GitHub]

ZEEMANTERMBX

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBx [Edit on GitHub]

ZEEMANTERMBY

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBy [Edit on GitHub]

ZEEMANTERMBZ

Type: real
Default: 0.00000000E+000 [Ry]

Description: ZeemanTermBz [Edit on GitHub]

ZLEFTVCTE

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZLeftVcte [Edit on GitHub]

ZRIGHTVCTE

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZRightVcte [Edit on GitHub]

ZVGATEL

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZVGateL [Edit on GitHub]

ZVGATER

Type: real
Default: 0.00000000E+000 [bohr]

Description: ZVGateR [Edit on GitHub]