4.2. Input files for Expert mode¶

This section explains the input files for the expert mode.

4.2.1. Quick Reference¶

The following table summarizes all input files for expert mode.

Basic Settings

File	Required	Description
List	Yes	List of input file names with keywords
CalcMod	Yes	Calculation mode settings
ModPara	Yes	Basic parameters (site number, electron number, Lanczos steps, etc.)
LocSpin	Kondo only	Location of local spins

Hamiltonian Definition

File	Required	Description
Trans	No	One-body terms: \(c_{i\sigma_1}^{\dagger}c_{j\sigma_2}\)
InterAll	No	General two-body interactions: \(c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\)
CoulombIntra	No	On-site Coulomb: \(n_{i\uparrow}n_{i\downarrow}\)
CoulombInter	No	Off-site Coulomb: \(n_i n_j\)
Hund	No	Hund coupling: \(n_{i\uparrow}n_{j\uparrow}+n_{i\downarrow}n_{j\downarrow}\)
PairHop	No	Pair hopping: \(c_{i\uparrow}^{\dagger}c_{j\uparrow}c_{i\downarrow}^{\dagger}c_{j\downarrow}\)
Exchange	No	Exchange coupling: \(c_{i\uparrow}^{\dagger}c_{j\uparrow}c_{j\downarrow}^{\dagger}c_{i\downarrow}\)
Ising	No	Ising interaction: \(S_i^z S_j^z\)
PairLift	No	Pair lift: \(c_{i\uparrow}^{\dagger}c_{i\downarrow}c_{j\uparrow}^{\dagger}c_{j\downarrow}\)

Output Specifications

File	Required	Description
OneBodyG	No	One-body Green’s functions: \(\langle c^{\dagger}_{i\sigma_1}c_{j\sigma_2}\rangle\)
TwoBodyG	No	Two-body Green’s functions: \(\langle c^{\dagger}_{i\sigma_1}c_{j\sigma_2}c^{\dagger}_{k\sigma_3}c_{l\sigma_4}\rangle\)

Spectrum and Time Evolution

File	Required	Description
SingleExcitation	Spectrum	Single excitation operator for dynamical Green’s functions
PairExcitation	Spectrum	Pair excitation operator for dynamical Green’s functions
SingleExcitationBra	Optional	Bra single excitation operator for off-diagonal Green’s functions
PairExcitationBra	Optional	Bra pair excitation operator for off-diagonal Green’s functions
SpectrumVec	Spectrum	Input vector for spectrum calculations
OneBodyTE	Time evolution	Time-dependent one-body terms
TwoBodyTE	Time evolution	Time-dependent two-body interactions

These files define the fundamental parameters for the calculation.

These files specify the terms in the Hamiltonian.

One-body terms:

Two-body interactions:

These files specify which physical quantities to calculate and output.

These files are used for dynamical Green’s function calculations and time evolution.