4.2.6. InterAll file¶
This file determines the values of generalized two-body interactions integrals \(I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}\),
For the off-diagonal component, be sure to provide a pair of i1 sigma1 i2 sigma2 i3 sigma3 i4 sigma4 and i4 sigma4 i3 sigma3 i2 sigma2 i1 sigma1. For spin, the conditions \(i=j\) and \(k=l\) must be satisfied. An example of the file format is as follows.
======================
NInterAll 36
======================
========zInterAll=====
======================
0 0 0 1 1 1 1 0 0.50 0.0
0 1 0 0 1 0 1 1 0.50 0.0
0 0 0 0 1 0 1 0 0.25 0.0
0 0 0 0 1 1 1 1 -0.25 0.0
0 1 0 1 1 0 1 0 -0.25 0.0
0 1 0 1 1 1 1 1 0.25 0.0
2 0 2 1 3 1 3 0 0.50 0.0
2 1 2 0 3 0 3 1 0.50 0.0
2 0 2 0 3 0 3 0 0.25 0.0
2 0 2 0 3 1 3 1 -0.25 0.0
2 1 2 1 3 0 3 0 -0.25 0.0
2 1 2 1 3 1 3 1 0.25 0.0
4 0 4 1 5 1 5 0 0.50 0.0
4 1 4 0 5 0 5 1 0.50 0.0
4 0 4 0 5 0 5 0 0.25 0.0
4 0 4 0 5 1 5 1 -0.25 0.0
4 1 4 1 5 0 5 0 -0.25 0.0
4 1 4 1 5 1 5 1 0.25 0.0
...
File format¶
Line 1: Header
Line 2: [string01] [int01]
Lines 3-5: Header
Lines 6-: [int02] [int03] [int04] [int05] [int06] [int07] [int08] [int09] [double01] [double02].
Parameters¶
[string01]
Type : String (a blank parameter is not allowed)
Description : A keyword for the total number of generalized two-body interactions. You can freely give a name to the keyword.
[int01]
Type : Int (a blank parameter is not allowed)
Description : An integer giving the total number of generalized two-body interactions.
[int02], [int04], [int06], [int08]
Type : Int (a blank parameter is not allowed)
Description : An integer giving a site index (\(0<=\) [int02], [int04], [int06], [int08] \(<\)
Nsite).[int03], [int05], [int07], [int09]
Type : Int (a blank parameter is not allowed)
Description : An integer giving a spin index:0: Up-spin,1: Down-spin.[double01]
Type : Double (a blank parameter is not allowed)
Description : A value for a real part of \(I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}\).
[double02]
Type : Double (a blank parameter is not allowed)
Description : A value for an imaginary part of \(I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}\).
Use rules¶
Headers cannot be omitted.
Since the Hamiltonian must be Hermitian, the relation \(I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}=I_{lkji\sigma_4\sigma_3\sigma_2\sigma_1}^{\dagger}\) must be satisfied. A program is terminated when this relation is broken. It is noted that the term of the Hermitian conjugate for \(I_{ijkl\sigma_1\sigma_2\sigma_3\sigma_4}c_{i\sigma_1}^{\dagger}c_{j\sigma_2}c_{k\sigma_3}^{\dagger}c_{l\sigma_4}\) should be inputted as \(I_{lkji\sigma_4\sigma_3\sigma_2\sigma_1}\) \(c_{l\sigma_4}^{\dagger}c_{k\sigma_3}c_{j\sigma_2}^{\dagger}c_{i\sigma_1}\).
A program is terminated when the conditions \(i=j\) and \(k=l\) are not satisfied for the spin model.
A program is terminated when the components of the on-site interactions are double counted.
A program is terminated when [int01] is different from the total number of generalized two-body interactions defined in this file.
A program is terminated when [int02]-[int09] are outside the range of the defined values.
