4.3.33. residual.dat

This file is outputted to show the calculation process information for the dynamical Green’s function by using the LOBCG method (CalcType=3 in CalcMod file). An example of the file format is as follows.

File name

  • residual.dat

File format

  • Lines 1-NOmega:\([\)int01\(]\) \([\)double01\(]\) \([\)double02\(]\) \([\)double03\(]\) \([\)double04\(]\)

  • Line NOmega+1 :empty

  • Repeat Lines 1-NOmega+1.

Parameters

  • \([\)int01\(]\)

    Type : Int

    Description : Number of Iteration Steps. Only multiples of 10 are printed.

  • \([\)double01\(]\)

    Type : Double

    Description : The value of frequencies.

  • \([\)double02\(]\), \([\)double03\(]\)

    Type : Double

    Description : The value of dynamical Green’s functions \(G(z)\) at \([\)int01\(]\) iteration step.
    [double02] and [double03] are a real and an imaginary part of \(G(z)\), respectively.

  • \([\)double04\(]\)

    Type : Double

    Description : The norm of the residual vector at \([\)int01\(]\) iteration step.