Trans file

This file determines the coefficients of the transfer integrals tijσ1σ2 in the Hamiltonian

(3.3)H=ijσ1σ2tijσ1σ2ciσ1cjσ2.

An example of the file format is presented below.

========================
NTransfer      24
========================
========i_j_s_tijs======
========================
    0     0     2     0   1.000000  0.000000
    2     0     0     0   1.000000  0.000000
    0     1     2     1   1.000000  0.000000
    2     1     0     1   1.000000  0.000000
    2     0     4     0   1.000000  0.000000
    4     0     2     0   1.000000  0.000000
    2     1     4     1   1.000000  0.000000
    4     1     2     1   1.000000  0.000000
    4     0     6     0   1.000000  0.000000
    6     0     4     0   1.000000  0.000000
    4     1     6     1   1.000000  0.000000
    6     1     4     1   1.000000  0.000000
    6     0     8     0   1.000000  0.000000
    8     0     6     0   1.000000  0.000000
…

File format

  • Line 1: Header

  • Line 2: [ntransfer] [count]

  • Lines 3-5: Header

  • Lines 6-: [i] [s1] [j] [s2]  [v.real] [v.imag]

Parameters

  • [ntransfer]

    Type : String (blank is not allowed)

    Description : An arbitrary keyword for the total number of transfer integrals.

  • [count]

    Type : Integer (blank is not allowed)

    Description : An integer giving the total number of transfer integrals.

  • [i], [j]

    Type : Integer (blank is not allowed)

    Description : An integer giving a site index (0i,j<Nsite).

  • [s1], [s2]

    Type : Integer (blank is not allowed)

    Description : An integer giving a spin index: either 0 (up-spin) or 1 (down-spin).

  • [v.real], [v.imag]

    Type : Float (blank is not allowed)

    Description : Values for the real and imaginary parts of tijσ1σ2, respectively.

Usage rules

  • Headers cannot be omitted.

  • Since the Hamiltonian should be hermite, the coefficients must satisfy the relation tijσ1σ2=tjiσ2σ1. Otherwise, the program is terminated or a warning is reported, depending on the strict_hermite parameter.

  • The program is terminated with error if there are duplicated entries.

  • The program is terminated with error when the number of entries is different from [count].

  • The program is terminated with error if [i], [j], [s1], or [s2] are outside the range of the defined values.