CoulombInter file

This file determines the coefficients of the off-site Coulomb interactions given by

(2.6)\[\mathcal{H} = \sum_{i,j}V_{ij} n_ {i}n_{j} .\]

An example of the file format is presented below.

======================
NCoulombInter 6
======================
========CoulombInter ======
======================
   0     1 -0.125000
   1     2 -0.125000
   2     3 -0.125000
   3     4 -0.125000
   4     5 -0.125000
   5     0 -0.125000

File format

  • Line 1: Header

  • Line 2: [ncoulombinter] [count]

  • Lines 3-5: Header

  • Lines 6-: [i] [j] [val]

Parameters

  • [ncoulombinter]

    Type : String (blank is not allowed)

    Description : An arbitrary keyword for the total number of the off-site Coulomb interactions.

  • [count]

    Type : Integer (blank is not allowed)

    Description : An integer giving the total number of the off-site Coulomb interactions.

  • [i], [j]

    Type : Integer (blank is not allowed)

    Description : An integer giving a site index (\(0 \le i, j < {\rm Nsite}\)).

  • [val]

    Type : Float (blank is not allowed)

    Description : A value for \(V_{ij}\).

Usage rules

  • Headers cannot be omitted.

  • 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] or [j] are outside the range of the defined values.