Definision of system (Hamiltonian) etc. More...

#include <struct.h>

Data Fields
char *	CDataFileHead
	Read from Calcmod in readdef.h. Header of output file such as Green's function. More...

char *	CParaFileHead
	Read from Calcmod in readdef.h. It is not used. Just for the compatibility to mVMC. More...

unsigned int	nvec
	Read from Calcmod in readdef.h. More...

unsigned int	k_exct
	Read from Calcmod in readdef.h. More...

int	LanczosEps
	log(10 base) of the convergence threshold. Read from Calcmod in readdef.h More...

int	LanczosTarget
	Which eigenstate is used to check convergence. Read from Calcmod in readdef.h. More...

int	read_hacker
	Whether use an efficient method (=1) in sz.c or not (=0) More...

int	READ
	It is ALWAYS 0 ??? More...

int	WRITE
	It is ALWAYS 0 ??? More...

unsigned int	Nsite
	Number of sites in the INTRA process region. More...

unsigned int	NsiteMPI
	Total number of sites, differ from DefineList::Nsite. More...

unsigned int	Nup
	Number of spin-up electrons in this process. More...

unsigned int	Ndown
	Number of spin-down electrons in this process. More...

unsigned int	NupMPI
	Total number of spin-up electrons across processes. Deffer from DefineList::Nup. Read from modpara in readdef.h. More...

unsigned int	NdownMPI
	Total number of spin-down electrons across processes. Deffer from DefineList::Ndown. Read from modpara in readdef.h. More...

unsigned int	NupOrg
	Number of spin-up electrons before exitation. Used only in the spectrum calculation. Read from modpara in readdef.h. More...

unsigned int	NdownOrg
	Number of spin-down electrons before exitation. Used only in the spectrum calculation. Read from modpara in readdef.h. More...

int	Total2Sz
	Total \(2S_z\) in this process. More...

int	Total2SzMPI
	Total \(2S_z\) across processes. More...

unsigned int	Ne
	Number of electrons in this process. More...

unsigned int	NeMPI
	Total number of electrons across process. Differ from DefineList::Ne . More...

unsigned int	Lanczos_max
	Maximum number of iterations. More...

int	Lanczos_restart
	Number of iterations performed in the restart computation. More...

long int	initial_iv
	Seed of random number for initial guesss of wavefunctions. More...

int	istep
	Index of TPQ step ??? More...

int	irand
	Input keyword TargetTPQRand ??? More...

int	St
	0 or 1, but it affects nothing. More...

int *	LocSpn
	[DefineList::NLocSpn] Flag (and size) of the local spin. malloc in setmem_def(). More...

unsigned int	NLocSpn
	Number of local spins. More...

unsigned int	NCond
	Number of itinerant electrons. More...

int	iFlgGeneralSpin
	Flag for the general (Sz/=1/2) spin. More...

int	iFlgSzConserved
	Flag whether Sz is conserved. More...

int	fidx
	Always 0, it is not used ??? More...

long unsigned int *	Tpow
	[2 * DefineList::NsiteMPI] \(2^n\) malloc in setmem_def(). More...

long unsigned int *	OrgTpow
	[2 * DefineList::NsiteMPI] \(2^n\) malloc in setmem_def(). More...

long int *	SiteToBit
	[DefineList::NsiteMPI] Similar to DefineList::Tpow. For general spin. More...

unsigned int	EDNChemi
	Number of on-site term. More...

int *	EDChemi
	[DefineList::Nsite] Chemical potential. malloc in setmem_def(). More...

int *	EDSpinChemi
	[DefineList::Nsite] More...

double *	EDParaChemi
	[DefineList::Nsite] On-site potential parameter. malloc in setmem_def(). More...

unsigned int	NTransfer
	Number of transfer integrals obtained by a def file. More...

unsigned int	EDNTransfer
	Number of transfer integrals for calculation. More...

int **	GeneralTransfer
	Index of transfer integrals obtained by a def file. malloc in setmem_def(). Data Format [DefineList::NTransfer][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j. More...

int **	EDGeneralTransfer
	Index of transfer integrals for calculation. malloc in setmem_def(). Data Format [DefineList::NTransfer][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j. More...

double complex *	ParaGeneralTransfer
	Value of general transfer integrals by a def file. malloc in setmem_def(). Data Format [DefineList::NTransfer]. More...

double complex *	EDParaGeneralTransfer
	Value of general transfer integrals by a def file. malloc in setmem_def(). Data Format [DefineList::NTransfer]. More...

unsigned int	NCoulombIntra

int **	CoulombIntra

double *	ParaCoulombIntra

unsigned int	NCoulombInter
	Number of off-site Coulomb interaction. More...

int **	CoulombInter

double *	ParaCoulombInter
	[DefineList::NCoulombInter]Coupling constant of off-site Coulomb interaction. malloc in setmem_def(). More...

unsigned int	NHundCoupling
	Number of Hund coupling. More...

int **	HundCoupling
	[DefineList::NHundCoupling][2] Index of Hund coupling. malloc in setmem_def(). More...

double *	ParaHundCoupling
	[DefineList::NHundCoupling] Hund coupling constant. malloc in setmem_def(). More...

unsigned int	NPairHopping
	Number of pair-hopping term. More...

int **	PairHopping
	[DefineList::NPairHopping][2] Index of pair-hopping. malloc in setmem_def(). More...

double *	ParaPairHopping
	[DefineList::NPairHopping] Coupling constant of pair-hopping term. malloc in setmem_def(). More...

unsigned int	NExchangeCoupling
	Number of exchange term. More...

int **	ExchangeCoupling
	[DefineList::NExchangeCoupling][2] Index of exchange term. malloc in setmem_def(). More...

double *	ParaExchangeCoupling
	[DefineList::NExchangeCoupling] Coupling constant of exchange term. malloc in setmem_def(). More...

unsigned int	NIsingCoupling
	Number of Ising term. More...

unsigned int	NPairLiftCoupling
	Number of pair-lift term. More...

int **	PairLiftCoupling
	[DefineList::NPairHopping][2] Index of pair-lift term. malloc in setmem_def(). More...

double *	ParaPairLiftCoupling
	[DefineList::NPairHopping] Coupling constant of pair-lift term. malloc in setmem_def(). More...

int **	InterAll
	[DefineList::NinterAll][8] Interacted quartet More...

int **	InterAll_OffDiagonal
	[DefineList::NinterAll_OffDiagonal][8] Interacted quartet More...

int **	InterAll_Diagonal
	[DefineList::NinterAll_Diagonal][4] Interacted quartet More...

unsigned int	NInterAll
	Total Number of Interacted quartet. More...

unsigned int	NInterAll_Diagonal
	Number of interall term (diagonal) More...

unsigned int	NInterAll_OffDiagonal
	Number of interall term (off-diagonal) More...

double complex *	ParaInterAll
	[DefineList::NInterAll] Coupling constant of inter-all term. malloc in setmem_def(). More...

double *	ParaInterAll_Diagonal
	[DefineList::NInterAll_Diagonal] Coupling constant of diagonal inter-all term. malloc in setmem_def(). More...

double complex *	ParaInterAll_OffDiagonal
	[DefineList::NInterAll_OffDiagonal] Coupling constant of off-diagonal inter-all term. malloc in setmem_def(). More...

int **	CisAjt
	[DefineList::NCisAjt][4] Indices of one-body correlation function. malloc in setmem_def(). More...

unsigned int	NCisAjt
	Number of indices of two-body correlation function. More...

int **	CisAjtCkuAlvDC
	[DefineList::NCisAjtCkuAlvDC][4] Indices of two-body correlation function. malloc in setmem_def(). More...

unsigned int	NCisAjtCkuAlvDC
	Number of indices of two-body correlation function. More...

int **	SingleExcitationOperator
	[DefineList::NSingleExcitationOperator][3] Indices of single excitaion operator for spectrum. malloc in setmem_def(). More...

unsigned int	NSingleExcitationOperator
	Number of single excitaion operator for spectrum. More...

double complex *	ParaSingleExcitationOperator
	[DefineList::NSingleExcitationOperator] Coefficient of single excitaion operator for spectrum. malloc in setmem_def(). More...

int **	PairExcitationOperator
	[DefineList::NPairExcitationOperator][5] Indices of pair excitaion operator for spectrum. malloc in setmem_def(). More...

unsigned int	NPairExcitationOperator
	Number of pair excitaion operator for spectrum. More...

double complex *	ParaPairExcitationOperator
	[DefineList::NPairExcitationOperator] Coefficient of pair excitaion operator for spectrum. malloc in setmem_def(). More...

int	iCalcType
	Switch for calculation type. 0:Lanczos, 1:TPQCalc, 2:FullDiag. More...

int	iCalcEigenVec
	Switch for method to calculate eigenvectors. 0:Lanczos+CG, 1: Lanczos. default value is set as 0 in readdef.c. More...

int	iInitialVecType
	Switch for type of inital vectors. 0:complex type, 1: real type. default value is set as 0 in readdef.c. More...

int	iFlgFiniteTemperature
	??? More...

int	iCalcModel
	Switch for model. 0:Hubbard, 1:Spin, 2:Kondo, 3:HubbardGC, 4:SpinGC, 5:KondoGC, 6:HubbardNConserved. More...

int	iOutputMode
	Switch for output mode. 0: OneBodyG and TwoBodyG. 1: OneBodyG and TwoBodyG and correlations for charge and spin. More...

int	iOutputEigenVec
	ASwitch for outputing an eigenvector. 0: no output, 1:output. More...

int	iInputEigenVec
	Switch for reading an eigenvector. 0: no input, 1:input. More...

int	iOutputHam

int	iInputHam

double complex	dcOmegaMax
	Upper limit of the frequency for the spectrum. More...

double complex	dcOmegaMin
	Lower limit of the frequency for the spectrum. More...

double complex	dcOmegaOrg
	Origin limit of the frequency for the spectrum. More...

int	iNOmega
	Number of frequencies for spectrum. More...

int	iFlgSpecOmegaMax
	Whether DefineList::dcOmegaMax is input or not. More...

int	iFlgSpecOmegaMin
	Whether DefineList::dcOmegaMin is input or not. More...

int	iFlgSpecOmegaOrg
	Whether DefineList::dcOmegaOrg is input or not. More...

int	iFlgCalcSpec
	Input parameter CalcSpec in teh CalcMod file. More...

int	iFlagListModified
	When the Hilbert space of excited state differs from the original one. More...

int	iReStart

int	iFlgMPI
	MPI mode. More...

int	iNGPU
	GPU mode ( only for FullDiag ) More...

int	iFlgScaLAPACK
	ScaLAPACK mode ( only for FullDiag ) More...

struct ParamList	Param

unsigned int	NTETimeSteps

double *	TETime

unsigned int	NLaser

double *	ParaLaser

unsigned int	NTETransferMax

unsigned int *	NTETransfer

unsigned int *	NTETransferDiagonal

int ***	TETransfer

int ***	TETransferDiagonal

double complex **	ParaTETransfer

double **	ParaTETransferDiagonal

unsigned int	NTEInterAllMax

unsigned int *	NTEInterAll

unsigned int *	NTEInterAllOffDiagonal

unsigned int *	NTEInterAllDiagonal

int ***	TEInterAll

int ***	TEInterAllOffDiagonal

int ***	TEInterAllDiagonal

double complex **	ParaTEInterAll

double complex **	ParaTEInterAllOffDiagonal

double **	ParaTEInterAllDiagonal

int **	TEChemi

unsigned int *	NTEChemi

int **	SpinTEChemi

double **	ParaTEChemi

Detailed Description

Definision of system (Hamiltonian) etc.

Definition at line 41 of file struct.h.

Field Documentation

◆ CDataFileHead

char* DefineList::CDataFileHead

Read from Calcmod in readdef.h. Header of output file such as Green's function.

Definition at line 42 of file struct.h.

Referenced by CalcByLanczos(), CalcByLOBPCG(), CalcByTEM(), CalcSpectrumByBiCG(), CalcSpectrumByTPQ(), OutputTMComponents_BiCG(), and ReadTMComponents_BiCG().

◆ CisAjt

int** DefineList::CisAjt

[DefineList::NCisAjt][4] Indices of one-body correlation function. malloc in setmem_def().

Definition at line 174 of file struct.h.

◆ CisAjtCkuAlvDC

int** DefineList::CisAjtCkuAlvDC

[DefineList::NCisAjtCkuAlvDC][4] Indices of two-body correlation function. malloc in setmem_def().

Definition at line 177 of file struct.h.

◆ CoulombInter

int** DefineList::CoulombInter

[DefineList::NCoulombInter][2] Index of off-site coulomb interaction. malloc in setmem_def().

Definition at line 128 of file struct.h.

◆ CoulombIntra

int** DefineList::CoulombIntra

[DefineList::NCoulombIntra][1] Index of on-site coulomb interaction. malloc in setmem_def().

Definition at line 122 of file struct.h.

◆ CParaFileHead

char* DefineList::CParaFileHead

Read from Calcmod in readdef.h. It is not used. Just for the compatibility to mVMC.

Definition at line 44 of file struct.h.

◆ dcOmegaMax

double complex DefineList::dcOmegaMax

Upper limit of the frequency for the spectrum.

Definition at line 208 of file struct.h.

Referenced by CalcSpectrum().

◆ dcOmegaMin

double complex DefineList::dcOmegaMin

Lower limit of the frequency for the spectrum.

Definition at line 209 of file struct.h.

Referenced by CalcSpectrum().

◆ dcOmegaOrg

double complex DefineList::dcOmegaOrg

Origin limit of the frequency for the spectrum.

Definition at line 210 of file struct.h.

Referenced by CalcSpectrum().

◆ EDChemi

int* DefineList::EDChemi

[DefineList::Nsite] Chemical potential. malloc in setmem_def().

Definition at line 98 of file struct.h.

◆ EDGeneralTransfer

int** DefineList::EDGeneralTransfer

Index of transfer integrals for calculation. malloc in setmem_def().
Data Format [DefineList::NTransfer][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j.

Definition at line 110 of file struct.h.

◆ EDNChemi

unsigned int DefineList::EDNChemi

Number of on-site term.

Definition at line 97 of file struct.h.

◆ EDNTransfer

unsigned int DefineList::EDNTransfer

Number of transfer integrals for calculation.

Definition at line 105 of file struct.h.

Referenced by CalcByTEM().

◆ EDParaChemi

double* DefineList::EDParaChemi

[DefineList::Nsite] On-site potential parameter. malloc in setmem_def().

Definition at line 100 of file struct.h.

◆ EDParaGeneralTransfer

double complex* DefineList::EDParaGeneralTransfer

Value of general transfer integrals by a def file. malloc in setmem_def().
Data Format [DefineList::NTransfer].

Definition at line 116 of file struct.h.

◆ EDSpinChemi

int* DefineList::EDSpinChemi

[DefineList::Nsite]

Definition at line 99 of file struct.h.

◆ ExchangeCoupling

int** DefineList::ExchangeCoupling

[DefineList::NExchangeCoupling][2] Index of exchange term. malloc in setmem_def().

Definition at line 146 of file struct.h.

◆ fidx

int DefineList::fidx

Always 0, it is not used ???

Definition at line 89 of file struct.h.

◆ GeneralTransfer

int** DefineList::GeneralTransfer

Index of transfer integrals obtained by a def file. malloc in setmem_def().
Data Format [DefineList::NTransfer][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j.

Definition at line 106 of file struct.h.

◆ HundCoupling

int** DefineList::HundCoupling

[DefineList::NHundCoupling][2] Index of Hund coupling. malloc in setmem_def().

Definition at line 134 of file struct.h.

◆ iCalcEigenVec

int DefineList::iCalcEigenVec

Switch for method to calculate eigenvectors. 0:Lanczos+CG, 1: Lanczos. default value is set as 0 in readdef.c.

Definition at line 193 of file struct.h.

Referenced by CalcByLanczos().

◆ iCalcModel

int DefineList::iCalcModel

Switch for model. 0:Hubbard, 1:Spin, 2:Kondo, 3:HubbardGC, 4:SpinGC, 5:KondoGC, 6:HubbardNConserved.

Definition at line 198 of file struct.h.

Referenced by CalcByLanczos(), and CalcByLOBPCG().

◆ iCalcType

int DefineList::iCalcType

Switch for calculation type. 0:Lanczos, 1:TPQCalc, 2:FullDiag.

Definition at line 192 of file struct.h.

Referenced by CalcSpectrum(), and main().

◆ iFlagListModified

int DefineList::iFlagListModified

When the Hilbert space of excited state differs from the original one.

Definition at line 216 of file struct.h.

Referenced by CalcSpectrum().

◆ iFlgCalcSpec

int DefineList::iFlgCalcSpec

Input parameter CalcSpec in teh CalcMod file.

Definition at line 215 of file struct.h.

Referenced by CalcSpectrum(), CalcSpectrumByBiCG(), CalcSpectrumByTPQ(), main(), and ReadTMComponents_BiCG().

◆ iFlgFiniteTemperature

int DefineList::iFlgFiniteTemperature

???

Definition at line 197 of file struct.h.

◆ iFlgGeneralSpin

int DefineList::iFlgGeneralSpin

Flag for the general (Sz/=1/2) spin.

Definition at line 86 of file struct.h.

Referenced by CalcByLanczos(), and CalcByLOBPCG().

◆ iFlgMPI

int DefineList::iFlgMPI

MPI mode.

0: butterfly
1: Parallel Interaction [to be supported]

Definition at line 224 of file struct.h.

◆ iFlgScaLAPACK

int DefineList::iFlgScaLAPACK

ScaLAPACK mode ( only for FullDiag )

0: Use lapack
1: Use ScaLAPACK

Definition at line 234 of file struct.h.

Referenced by main().

◆ iFlgSpecOmegaMax

int DefineList::iFlgSpecOmegaMax

Whether DefineList::dcOmegaMax is input or not.

Definition at line 212 of file struct.h.

◆ iFlgSpecOmegaMin

int DefineList::iFlgSpecOmegaMin

Whether DefineList::dcOmegaMin is input or not.

Definition at line 213 of file struct.h.

◆ iFlgSpecOmegaOrg

int DefineList::iFlgSpecOmegaOrg

Whether DefineList::dcOmegaOrg is input or not.

Definition at line 214 of file struct.h.

Referenced by CalcSpectrum().

◆ iFlgSzConserved

int DefineList::iFlgSzConserved

Flag whether Sz is conserved.

Definition at line 87 of file struct.h.

◆ iInitialVecType

int DefineList::iInitialVecType

Switch for type of inital vectors. 0:complex type, 1: real type. default value is set as 0 in readdef.c.

Definition at line 195 of file struct.h.

◆ iInputEigenVec

int DefineList::iInputEigenVec

Switch for reading an eigenvector. 0: no input, 1:input.

Definition at line 203 of file struct.h.

Referenced by CalcByLanczos(), CalcByLOBPCG(), and CalcByTEM().

◆ iInputHam

int DefineList::iInputHam

brief Switch for reading a Hamiltonian. 0: no input, 1:input

Definition at line 205 of file struct.h.

Referenced by CalcByFullDiag().

◆ iNGPU

int DefineList::iNGPU

GPU mode ( only for FullDiag )

0: Use lapack
>0: Use GPU

Definition at line 229 of file struct.h.

◆ initial_iv

long int DefineList::initial_iv

Seed of random number for initial guesss of wavefunctions.

Definition at line 76 of file struct.h.

Referenced by CalcByLanczos(), and CalcByLOBPCG().

◆ iNOmega

int DefineList::iNOmega

Number of frequencies for spectrum.

Definition at line 211 of file struct.h.

Referenced by CalcSpectrum().

◆ InterAll

int** DefineList::InterAll

[DefineList::NinterAll][8] Interacted quartet

Definition at line 160 of file struct.h.

◆ InterAll_Diagonal

int** DefineList::InterAll_Diagonal

[DefineList::NinterAll_Diagonal][4] Interacted quartet

Definition at line 162 of file struct.h.

◆ InterAll_OffDiagonal

int** DefineList::InterAll_OffDiagonal

[DefineList::NinterAll_OffDiagonal][8] Interacted quartet

Definition at line 161 of file struct.h.

◆ iOutputEigenVec

int DefineList::iOutputEigenVec

ASwitch for outputing an eigenvector. 0: no output, 1:output.

Definition at line 202 of file struct.h.

Referenced by CalcByLanczos(), CalcByLOBPCG(), and CalcByTEM().

◆ iOutputHam

int DefineList::iOutputHam

brief Switch for outputing a Hamiltonian. 0: no output, 1:output

Definition at line 204 of file struct.h.

Referenced by CalcByFullDiag().

◆ iOutputMode

int DefineList::iOutputMode

Switch for output mode. 0: OneBodyG and TwoBodyG. 1: OneBodyG and TwoBodyG and correlations for charge and spin.

Definition at line 200 of file struct.h.

◆ irand

int DefineList::irand

Input keyword TargetTPQRand ???

Definition at line 79 of file struct.h.

Referenced by CalcByTPQ().

◆ iReStart

int DefineList::iReStart

An integer for restarting output a Hamiltonian.

0: not restart
1:restart (output restart vector),
2: restart (input and output restart vector)

Definition at line 220 of file struct.h.

Referenced by CalcByTEM(), and CalcByTPQ().

◆ istep

int DefineList::istep

Index of TPQ step ???

Definition at line 78 of file struct.h.

Referenced by CalcByTEM(), and CalcByTPQ().

◆ k_exct

unsigned int DefineList::k_exct

Read from Calcmod in readdef.h.

Definition at line 47 of file struct.h.

Referenced by CalcByLanczos(), CalcByLOBPCG(), and main().

◆ Lanczos_max

unsigned int DefineList::Lanczos_max

Maximum number of iterations.

Definition at line 74 of file struct.h.

Referenced by CalcByTEM(), CalcByTPQ(), CalcSpectrumByBiCG(), CalcSpectrumByTPQ(), and ReadTMComponents_BiCG().

◆ Lanczos_restart

int DefineList::Lanczos_restart

Number of iterations performed in the restart computation.

Definition at line 75 of file struct.h.

Referenced by CalcSpectrumByTPQ().

◆ LanczosEps

int DefineList::LanczosEps

log(10 base) of the convergence threshold. Read from Calcmod in readdef.h

Definition at line 48 of file struct.h.

◆ LanczosTarget

int DefineList::LanczosTarget

Which eigenstate is used to check convergence. Read from Calcmod in readdef.h.

Definition at line 50 of file struct.h.

◆ LocSpn

int* DefineList::LocSpn

[DefineList::NLocSpn] Flag (and size) of the local spin. malloc in setmem_def().

Definition at line 82 of file struct.h.

◆ NCisAjt

unsigned int DefineList::NCisAjt

Number of indices of two-body correlation function.

Definition at line 175 of file struct.h.

◆ NCisAjtCkuAlvDC

unsigned int DefineList::NCisAjtCkuAlvDC

Number of indices of two-body correlation function.

Definition at line 178 of file struct.h.

◆ NCond

unsigned int DefineList::NCond

Number of itinerant electrons.

Definition at line 85 of file struct.h.

◆ NCoulombInter

unsigned int DefineList::NCoulombInter

Number of off-site Coulomb interaction.

Definition at line 127 of file struct.h.

◆ NCoulombIntra

unsigned int DefineList::NCoulombIntra

Number of on-site Coulomb interaction

Definition at line 121 of file struct.h.

◆ Ndown

unsigned int DefineList::Ndown

Number of spin-down electrons in this process.

Definition at line 59 of file struct.h.

◆ NdownMPI

unsigned int DefineList::NdownMPI

Total number of spin-down electrons across processes. Deffer from DefineList::Ndown. Read from modpara in readdef.h.

Definition at line 62 of file struct.h.

◆ NdownOrg

unsigned int DefineList::NdownOrg

Number of spin-down electrons before exitation. Used only in the spectrum calculation. Read from modpara in readdef.h.

Definition at line 66 of file struct.h.

◆ Ne

unsigned int DefineList::Ne

Number of electrons in this process.

Definition at line 71 of file struct.h.

◆ NeMPI

unsigned int DefineList::NeMPI

Total number of electrons across process. Differ from DefineList::Ne .

Definition at line 72 of file struct.h.

◆ NExchangeCoupling

unsigned int DefineList::NExchangeCoupling

Number of exchange term.

Definition at line 145 of file struct.h.

◆ NHundCoupling

unsigned int DefineList::NHundCoupling

Number of Hund coupling.

Definition at line 133 of file struct.h.

◆ NInterAll

unsigned int DefineList::NInterAll

Total Number of Interacted quartet.

Definition at line 163 of file struct.h.

◆ NInterAll_Diagonal

unsigned int DefineList::NInterAll_Diagonal

Number of interall term (diagonal)

Definition at line 164 of file struct.h.

◆ NInterAll_OffDiagonal

unsigned int DefineList::NInterAll_OffDiagonal

Number of interall term (off-diagonal)

Definition at line 165 of file struct.h.

Referenced by CalcByTEM().

◆ NIsingCoupling

unsigned int DefineList::NIsingCoupling

Number of Ising term.

Definition at line 151 of file struct.h.

◆ NLaser

unsigned int DefineList::NLaser

Definition at line 249 of file struct.h.

Referenced by CalcByTEM().

◆ NLocSpn

unsigned int DefineList::NLocSpn

Number of local spins.

Definition at line 84 of file struct.h.

◆ NPairExcitationOperator

unsigned int DefineList::NPairExcitationOperator

Number of pair excitaion operator for spectrum.

Definition at line 188 of file struct.h.

Referenced by CalcSpectrum().

◆ NPairHopping

unsigned int DefineList::NPairHopping

Number of pair-hopping term.

Definition at line 139 of file struct.h.

◆ NPairLiftCoupling

unsigned int DefineList::NPairLiftCoupling

Number of pair-lift term.

Definition at line 153 of file struct.h.

◆ NSingleExcitationOperator

unsigned int DefineList::NSingleExcitationOperator

Number of single excitaion operator for spectrum.

Definition at line 182 of file struct.h.

Referenced by CalcSpectrum().

◆ Nsite

unsigned int DefineList::Nsite

Number of sites in the INTRA process region.

Definition at line 56 of file struct.h.

Referenced by CalcSpectrumByTPQ().

◆ NsiteMPI

unsigned int DefineList::NsiteMPI

Total number of sites, differ from DefineList::Nsite.

Definition at line 57 of file struct.h.

Referenced by CalcByTPQ().

◆ NTEChemi

unsigned int* DefineList::NTEChemi

[NTE]

Definition at line 293 of file struct.h.

◆ NTEInterAll

unsigned int* DefineList::NTEInterAll

Number of time-dependent InterAll for Time Evolution.
Data Format [NTE]

Definition at line 270 of file struct.h.

◆ NTEInterAllDiagonal

unsigned int* DefineList::NTEInterAllDiagonal

Number of diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE]

Definition at line 275 of file struct.h.

◆ NTEInterAllMax

unsigned int DefineList::NTEInterAllMax

Definition at line 269 of file struct.h.

Referenced by CalcByTEM().

◆ NTEInterAllOffDiagonal

unsigned int* DefineList::NTEInterAllOffDiagonal

Number of off-diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE]

Definition at line 272 of file struct.h.

◆ NTETimeSteps

unsigned int DefineList::NTETimeSteps

Definition at line 245 of file struct.h.

Referenced by CalcByTEM().

◆ NTETransfer

unsigned int* DefineList::NTETransfer

Number of time-dependent transfer integrals for Time Evolution.
Data Format [NTE]

Definition at line 255 of file struct.h.

◆ NTETransferDiagonal

unsigned int* DefineList::NTETransferDiagonal

Number of time-dependent transfer integrals for Time Evolution.
Data Format [NTE]

Definition at line 257 of file struct.h.

◆ NTETransferMax

unsigned int DefineList::NTETransferMax

Definition at line 254 of file struct.h.

Referenced by CalcByTEM().

◆ NTransfer

unsigned int DefineList::NTransfer

Number of transfer integrals obtained by a def file.

Definition at line 104 of file struct.h.

◆ Nup

unsigned int DefineList::Nup

Number of spin-up electrons in this process.

Definition at line 58 of file struct.h.

◆ NupMPI

unsigned int DefineList::NupMPI

Total number of spin-up electrons across processes. Deffer from DefineList::Nup. Read from modpara in readdef.h.

Definition at line 60 of file struct.h.

◆ NupOrg

unsigned int DefineList::NupOrg

Number of spin-up electrons before exitation. Used only in the spectrum calculation. Read from modpara in readdef.h.

Definition at line 64 of file struct.h.

◆ nvec

unsigned int DefineList::nvec

Read from Calcmod in readdef.h.

Definition at line 46 of file struct.h.

Referenced by CalcSpectrumByTPQ(), and main().

◆ OrgTpow

long unsigned int* DefineList::OrgTpow

[2 * DefineList::NsiteMPI] \(2^n\) malloc in setmem_def().

Definition at line 92 of file struct.h.

◆ PairExcitationOperator

int** DefineList::PairExcitationOperator

[DefineList::NPairExcitationOperator][5] Indices of pair excitaion operator for spectrum. malloc in setmem_def().

Definition at line 186 of file struct.h.

◆ PairHopping

int** DefineList::PairHopping

[DefineList::NPairHopping][2] Index of pair-hopping. malloc in setmem_def().

Definition at line 140 of file struct.h.

◆ PairLiftCoupling

int** DefineList::PairLiftCoupling

[DefineList::NPairHopping][2] Index of pair-lift term. malloc in setmem_def().

Definition at line 154 of file struct.h.

◆ ParaCoulombInter

double* DefineList::ParaCoulombInter

[DefineList::NCoulombInter]Coupling constant of off-site Coulomb interaction. malloc in setmem_def().

Definition at line 130 of file struct.h.

◆ ParaCoulombIntra

double* DefineList::ParaCoulombIntra

[DefineList::NCoulombIntra] Coupling constant of on-site Coulomb interaction. malloc in setmem_def().

Definition at line 124 of file struct.h.

◆ ParaExchangeCoupling

double* DefineList::ParaExchangeCoupling

[DefineList::NExchangeCoupling] Coupling constant of exchange term. malloc in setmem_def().

Definition at line 148 of file struct.h.

◆ ParaGeneralTransfer

double complex* DefineList::ParaGeneralTransfer

Value of general transfer integrals by a def file. malloc in setmem_def().
Data Format [DefineList::NTransfer].

Definition at line 113 of file struct.h.

◆ ParaHundCoupling

double* DefineList::ParaHundCoupling

[DefineList::NHundCoupling] Hund coupling constant. malloc in setmem_def().

Definition at line 136 of file struct.h.

◆ ParaInterAll

double complex* DefineList::ParaInterAll

[DefineList::NInterAll] Coupling constant of inter-all term. malloc in setmem_def().

Definition at line 166 of file struct.h.

◆ ParaInterAll_Diagonal

double* DefineList::ParaInterAll_Diagonal

[DefineList::NInterAll_Diagonal] Coupling constant of diagonal inter-all term. malloc in setmem_def().

Definition at line 168 of file struct.h.

◆ ParaInterAll_OffDiagonal

double complex* DefineList::ParaInterAll_OffDiagonal

[DefineList::NInterAll_OffDiagonal] Coupling constant of off-diagonal inter-all term. malloc in setmem_def().

Definition at line 170 of file struct.h.

◆ ParaLaser

double* DefineList::ParaLaser

Definition at line 250 of file struct.h.

◆ Param

struct ParamList DefineList::Param

Definition at line 240 of file struct.h.

Referenced by CalcByTEM(), and main().

◆ ParaPairExcitationOperator

double complex* DefineList::ParaPairExcitationOperator

[DefineList::NPairExcitationOperator] Coefficient of pair excitaion operator for spectrum. malloc in setmem_def().

Definition at line 189 of file struct.h.

◆ ParaPairHopping

double* DefineList::ParaPairHopping

[DefineList::NPairHopping] Coupling constant of pair-hopping term. malloc in setmem_def().

Definition at line 142 of file struct.h.

◆ ParaPairLiftCoupling

double* DefineList::ParaPairLiftCoupling

[DefineList::NPairHopping] Coupling constant of pair-lift term. malloc in setmem_def().

Definition at line 156 of file struct.h.

◆ ParaSingleExcitationOperator

double complex* DefineList::ParaSingleExcitationOperator

[DefineList::NSingleExcitationOperator] Coefficient of single excitaion operator for spectrum. malloc in setmem_def().

Definition at line 183 of file struct.h.

◆ ParaTEChemi

double** DefineList::ParaTEChemi

[NTE][Nsite]

Definition at line 295 of file struct.h.

◆ ParaTEInterAll

double complex** DefineList::ParaTEInterAll

Value of time-dependent InterAll for Time Evolution.
Data Format [NTE][Ntransfer].

Definition at line 285 of file struct.h.

◆ ParaTEInterAllDiagonal

double** DefineList::ParaTEInterAllDiagonal

Value of diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE][Ntransfer].

Definition at line 290 of file struct.h.

◆ ParaTEInterAllOffDiagonal

double complex** DefineList::ParaTEInterAllOffDiagonal

Value of off-diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE][Ntransfer].

Definition at line 287 of file struct.h.

◆ ParaTETransfer

double complex** DefineList::ParaTETransfer

Value of time-dependent transfer integrals for Time Evolution.
Data Format [NTE][Ntransfer].

Definition at line 263 of file struct.h.

◆ ParaTETransferDiagonal

double** DefineList::ParaTETransferDiagonal

Value of time-dependent transfer integrals for Time Evolution.
Data Format [NTE][Ntransfer].

Definition at line 265 of file struct.h.

◆ READ

int DefineList::READ

It is ALWAYS 0 ???

Definition at line 53 of file struct.h.

◆ read_hacker

int DefineList::read_hacker

Whether use an efficient method (=1) in sz.c or not (=0)

Definition at line 52 of file struct.h.

◆ SingleExcitationOperator

int** DefineList::SingleExcitationOperator

[DefineList::NSingleExcitationOperator][3] Indices of single excitaion operator for spectrum. malloc in setmem_def().

Definition at line 180 of file struct.h.

◆ SiteToBit

long int* DefineList::SiteToBit

[DefineList::NsiteMPI] Similar to DefineList::Tpow. For general spin.

Definition at line 94 of file struct.h.

◆ SpinTEChemi

int** DefineList::SpinTEChemi

[NTE][Nsite]

Definition at line 294 of file struct.h.

◆ St

int DefineList::St

0 or 1, but it affects nothing.

Definition at line 80 of file struct.h.

Referenced by CalcByFullDiag(), CalcByLanczos(), CalcByLOBPCG(), CalcByTEM(), and CalcByTPQ().

◆ TEChemi

int** DefineList::TEChemi

[NTE][Nsite]

Definition at line 292 of file struct.h.

◆ TEInterAll

int*** DefineList::TEInterAll

Index of time-dependent InterAll for Time Evolution.
Data Format [NTE][NTEInterAll][8]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j. 4->site number k, 5-> spin index on k, 6-> site number l, 7-> spin index on l.

Definition at line 277 of file struct.h.

◆ TEInterAllDiagonal

int*** DefineList::TEInterAllDiagonal

Index of diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE][NTEInterAll][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j.

Definition at line 283 of file struct.h.

◆ TEInterAllOffDiagonal

int*** DefineList::TEInterAllOffDiagonal

Index of off-diagonal part of time-dependent InterAll for Time Evolution.
Data Format [NTE][NTEInterAll][8]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j. 4->site number k, 5-> spin index on k, 6-> site number l, 7-> spin index on l.

Definition at line 280 of file struct.h.

◆ TETime

double* DefineList::TETime

Definition at line 246 of file struct.h.

Referenced by CalcByTEM().

◆ TETransfer

int*** DefineList::TETransfer

Index of time-dependent transfer integrals for Time Evolution.
Data Format [NTE][Ntransfer][4]: 0->site number i, 1-> spin index on i, 2-> site number j, 3-> spin index on j.

Definition at line 259 of file struct.h.

◆ TETransferDiagonal

int*** DefineList::TETransferDiagonal

Index of time-dependent transfer integrals for Time Evolution.
Data Format [NTE][Ntransfer][2]: 0->site number i, 1-> spin index on i.

Definition at line 261 of file struct.h.

◆ Total2Sz

int DefineList::Total2Sz

Total \(2S_z\) in this process.

Definition at line 69 of file struct.h.

◆ Total2SzMPI

int DefineList::Total2SzMPI

Total \(2S_z\) across processes.

Definition at line 70 of file struct.h.

◆ Tpow

long unsigned int* DefineList::Tpow

[2 * DefineList::NsiteMPI] \(2^n\) malloc in setmem_def().

Definition at line 90 of file struct.h.

◆ WRITE

int DefineList::WRITE

It is ALWAYS 0 ???

Definition at line 54 of file struct.h.

Referenced by main().

The documentation for this struct was generated from the following file:

include/struct.h

Data Fields

Detailed Description

Field Documentation

◆ CDataFileHead

◆ CisAjt

◆ CisAjtCkuAlvDC

◆ CoulombInter

◆ CoulombIntra

◆ CParaFileHead

◆ dcOmegaMax

◆ dcOmegaMin

◆ dcOmegaOrg

◆ EDChemi

◆ EDGeneralTransfer

◆ EDNChemi

◆ EDNTransfer

◆ EDParaChemi

◆ EDParaGeneralTransfer

◆ EDSpinChemi

◆ ExchangeCoupling

◆ fidx

◆ GeneralTransfer

◆ HundCoupling

◆ iCalcEigenVec

◆ iCalcModel

◆ iCalcType

◆ iFlagListModified

◆ iFlgCalcSpec

◆ iFlgFiniteTemperature

◆ iFlgGeneralSpin

◆ iFlgMPI

◆ iFlgScaLAPACK

◆ iFlgSpecOmegaMax

◆ iFlgSpecOmegaMin

◆ iFlgSpecOmegaOrg

◆ iFlgSzConserved

◆ iInitialVecType

◆ iInputEigenVec

◆ iInputHam

◆ iNGPU

◆ initial_iv

◆ iNOmega

◆ InterAll

◆ InterAll_Diagonal

◆ InterAll_OffDiagonal

◆ iOutputEigenVec

◆ iOutputHam

◆ iOutputMode

◆ irand

◆ iReStart

◆ istep

◆ k_exct

◆ Lanczos_max

◆ Lanczos_restart

◆ LanczosEps

◆ LanczosTarget

◆ LocSpn

◆ NCisAjt

◆ NCisAjtCkuAlvDC

◆ NCond

◆ NCoulombInter

◆ NCoulombIntra

◆ Ndown

◆ NdownMPI

◆ NdownOrg

◆ Ne

◆ NeMPI

◆ NExchangeCoupling

◆ NHundCoupling

◆ NInterAll

◆ NInterAll_Diagonal

◆ NInterAll_OffDiagonal

◆ NIsingCoupling

◆ NLaser

◆ NLocSpn

◆ NPairExcitationOperator

◆ NPairHopping

◆ NPairLiftCoupling

◆ NSingleExcitationOperator

◆ Nsite