4.2.8. CoulombInter file¶
This file determines the values of off-site interactions \(V_{ij}\) (for \(S=1/2\) system),
An example of the file format is as follows.
======================
NCoulombInter 6
======================
========CoulombInter ======
======================
0 1 1.0000
1 2 1.0000
2 3 1.0000
3 4 1.0000
4 5 1.0000
5 0 1.0000
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 off-site 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 off-site interactions.
\([\)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 \(V_{ij}\).
Use rules¶
Headers cannot be omitted.
A program is terminated when the components of off-site interactions are double counted.
A program is terminated when \([\)int01\(]\) is different from the total number of off-site interactions defined in this file.
A program is terminated when either \([\)int02\(]\) or \([\)int03\(]\) is outside the range of the defined values.