4.2.9. Hund file¶
This file determines the values of Hund couplings \(J_{ij}^{\rm Hund}\) (for \(S=1/2\) system),
An example of the file format is as follows.
======================
NHund 6
======================
========Hund ======
======================
0 1 -0.250000
1 2 -0.250000
2 3 -0.250000
3 4 -0.250000
4 5 -0.250000
5 0 -0.250000
File format¶
Line 1: Header
Line 2: [string01] [int01]
Lines 3-5: Header
Lines 6-: [int02] [int03] [double01].
Parameters¶
[string01]
Type : String (a blank parameter is not allowed)
Description : A keyword for the total number of Hund couplings. 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 Hund couplings.
[int02], [int03]
Type : Int (a blank parameter is not allowed)
Description : An integer giving a site index (\(0<=\) [int02], [int03] \(<\)
Nsite
).[double01]
Type : Double (a blank parameter is not allowed)
Description : A value for \(J_{ij}^{\rm Hund}\).
Use rules¶
Headers cannot be omitted.
A program is terminated when the components of the Hund couplings are double counted.
A program is terminated when [int01] is different from the total number of Hund couplings defined in this file.
A program is terminated when either [int02] or [int03] is outside the range of the defined values.