4.2.8. CoulombInter file

This file determines the values of off-site interactions \(V_{ij}\) (for \(S=1/2\) system),

\[ \begin{align}\begin{aligned}H+=\sum_{i,j}V_{ij} n_ {i}n_{j}.\\An example of the file format is as follows.\end{aligned}\end{align} \]
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NCoulombInter 6
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========CoulombInter ======
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   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\(]<\verb|Nsite|\)).

  • \([\)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.