StdFace_vals.h

Purpose

Defines the central configuration structure StdIntList that holds all model and lattice parameters. This structure is the primary data container passed throughout the StdFace processing pipeline.

Source reference: src/StdFace_vals.h

Public Types

struct StdIntList

Main configuration structure for lattice models and interactions. Contains approximately 125 fields organized into categories below.

Initialization Fields

int NaN_i

Sentinel value for unspecified integer parameters. Set in StdFace_ResetVals().

double pi

Mathematical constant pi (3.14159…).

Lattice Parameters

char lattice[256]

Name of the lattice type (e.g., “chain”, “square”, “honeycomb”).

double a

Lattice constant.

double length[3]

Anisotropic lattice constants (wlength, llength, hlength).

int W

Number of sites along the 1st axis.

int L

Number of sites along the 2nd axis.

int Height

Number of sites along the 3rd axis.

double direct[3][3]

Unit direct lattice vectors. Set in StdFace_InitSite().

int box[3][3]

Super-cell shape. Input parameters a0W, a0L, a0H, etc.

int rbox[3][3]

Inverse of box matrix. Set in StdFace_InitSite().

int NCell

Number of unit cells in the super-cell. Set in StdFace_InitSite().

int **Cell

Cell positions in fractional coordinates. Allocated in StdFace_InitSite().

int NsiteUC

Number of sites in the unit cell.

double **tau

Cell-internal site positions in fractional coordinates.

Model Parameters

char model[256]

Name of the model (e.g., “hubbard”, “spin”, “kondo”).

double mu

Chemical potential.

double complex t

Nearest-neighbor hopping.

double complex tp

2nd-nearest hopping.

double complex t0, t0p, t0pp

Anisotropic hopping (direction 0).

double complex t1, t1p, t1pp

Anisotropic hopping (direction 1).

double complex t2, t2p, t2pp

Anisotropic hopping (direction 2).

double complex tpp

3rd-nearest hopping.

double U

On-site Coulomb potential.

double V, Vp, Vpp

Off-site Coulomb potential (1st, 2nd, 3rd neighbor).

double V0, V0p, V0pp

Anisotropic Coulomb potential (direction 0).

double V1, V1p, V1pp

Anisotropic Coulomb potential (direction 1).

double V2, V2p, V2pp

Anisotropic Coulomb potential (direction 2).

Exchange Parameters

double JAll, JpAll, JppAll

Isotropic diagonal spin coupling (1st, 2nd, 3rd neighbor).

double J0All, J0pAll, J0ppAll

Anisotropic diagonal spin coupling (direction 0).

double J1All, J1pAll, J1ppAll

Anisotropic diagonal spin coupling (direction 1).

double J2All, J2pAll, J2ppAll

Anisotropic diagonal spin coupling (direction 2).

double J[3][3], Jp[3][3], Jpp[3][3]

Full 3x3 exchange coupling matrices.

double J0[3][3], J0p[3][3], J0pp[3][3]

Anisotropic 3x3 exchange matrices (direction 0).

double J1[3][3], J1p[3][3], J1pp[3][3]

Anisotropic 3x3 exchange matrices (direction 1).

double J2[3][3], J2p[3][3], J2pp[3][3]

Anisotropic 3x3 exchange matrices (direction 2).

double D[3][3]

Single-ion anisotropy. Only D[2][2] is used.

double h

Longitudinal magnetic field.

double Gamma

Transverse magnetic field (x-direction).

double Gamma_y

Transverse magnetic field (y-direction).

Boundary Phase

double phase[3]

Boundary phase in degrees (phase0, phase1, phase2).

double complex ExpPhase[3]

Computed as exp(i * pi * phase / 180).

int AntiPeriod[3]

Set to 1 if corresponding phase = 180.

Transfer and Interaction Arrays

int nsite

Total number of sites.

int *locspinflag

LocSpin flags per site. Array of size nsite.

int ntrans

Number of transfer (one-body) terms.

int **transindx

Site/spin indices for transfer terms. Shape [ntrans][4].

double complex *trans

Coefficients for transfer terms. Array of size ntrans.

int nintr

Number of interaction (two-body) terms.

int **intrindx

Site/spin indices for interaction terms. Shape [nintr][8].

double complex *intr

Coefficients for interaction terms. Array of size nintr.

Specialized Interaction Arrays

int NCintra, int **CintraIndx, double *Cintra

Intra-site Coulomb terms.

int NCinter, int **CinterIndx, double *Cinter

Inter-site Coulomb terms.

int NHund, int **HundIndx, double *Hund

Hund coupling terms.

int NEx, int **ExIndx, double *Ex

Exchange terms.

int NPairLift, int **PLIndx, double *PairLift

Pair-lift terms.

int NPairHopp, int **PHIndx, double *PairHopp

Pair-hopping terms.

Calculation Conditions

int ncond

Number of electrons.

int lGC

Grand canonical ensemble switch (1 = enabled).

int S2

Total spin 2S of local spins.

char outputmode[256]

Output verbosity mode.

char CDataFileHead[256]

Header for output files.

int Sz2

Total Sz.

Wannier90 Mode Parameters

double cutoff_t, cutoff_u, cutoff_j

Cutoff values for hopping, Coulomb, and Hund terms.

double cutoff_length_t, cutoff_length_U, cutoff_length_J

Cutoff lengths for R vectors.

double lambda, lambda_U, lambda_J

Tuning parameters for U and J.

char double_counting_mode[256]

Mode for double counting correction.

double alpha

Chemical potential correction parameter.

Mode-Specific Fields

Additional fields are defined conditionally based on build mode:

• HPhi mode (_HPhi): Lanczos parameters, spectrum calculation settings, time evolution parameters

• mVMC mode (_mVMC): Variational parameters, sublattice settings, orbital indices

• UHF mode (_UHF): Mean-field iteration parameters, sublattice settings

• HWAVE mode (_HWAVE): Similar to UHF plus Wannier90 export settings

Public Macros/Constants

None.

Public Functions

None defined in this header. Functions that operate on StdIntList are declared in StdFace_ModelUtil.h.

Ownership and Lifetime Rules

• The StdIntList structure is allocated in StdFace_main() via malloc().

• Fields are initialized by StdFace_ResetVals() (defined in StdFace_main.c).

• Internal arrays (trans, intr, Cell, etc.) are allocated by StdFace_MallocInteractions() and lattice constructors.

• All allocated memory is freed at the end of StdFace_main().

Error Handling

No error handling in this header (structure definition only).

Thread / MPI Safety

Unspecified in the current code.

Source Reference

• Header: src/StdFace_vals.h

• Initialization: StdFace_ResetVals() in src/StdFace_main.c