3.2.2. Input files for UHFkΒΆ

In this section, the input files for the wave-number space UHF are described. They are classified into two categories, and written in Wannier90 format.

  1. Geometry information

    Geometry

    defines the geometrical information of the lattice.

  2. Interaction definitions

    These files defines the Hamiltonian for UHF in the form of electron systems. They provide the coefficients of the interaction terms associated with the specified keywords.

    The following keywords adopted in \({\mathcal H}\Phi\) and mVMC in the Expert Mode are accepted.

    Transfer

    corresponds to one-body term denoted by \(c_{i\sigma_1}^{\dagger} c_{j\sigma_2}^{\phantom{\dagger}}\).

    CoulombIntra

    corresponds to the interaction denoted by \(n_{i\uparrow} n_{i\downarrow}\), where \(n_{i\sigma} = c_{i\sigma}^{\dagger} c_{i\sigma}^{\phantom{\dagger}}\).

    CoulombInter

    corresponds to the interaction denoted by \(n_{i} n_{j}\), where \(n_i = n_{i\uparrow} + n_{i\downarrow}\).

    Hund

    corresponds to the interaction denoted by \(n_{i\uparrow} n_{j\uparrow} + n_{i\downarrow} n_{j\downarrow}\).

    Ising

    corresponds to the interaction denoted by \(S_i^z S_j^z\).

    Exchange

    corresponds to the interaction denoted by \(S_i^+ S_j^-\).

    PairLift

    corresponds to the interaction denoted by \(c_{i\uparrow}^{\dagger} c_{i\downarrow}^{\phantom{\dagger}} c_{j\uparrow}^{\dagger} c_{j\downarrow}^{\phantom{\dagger}}\).

    PairHop

    corresponds to the interaction denoted by \(c_{i\uparrow}^{\dagger} c_{j\uparrow}^{\phantom{\dagger}} c_{i\downarrow}^{\dagger} c_{j\downarrow}^{\phantom{\dagger}}\).

The data formats are described in the following sectoins.