SelfConsistent
Copyright (C) 2009-2015 Peter Rakyta, Ph.D.
This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
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A class to evaluate self-consistent potentials depending on electron (spin resolved) densities. To ensure the convergence, in each iteration a new electron density array is created by weighting the previously calculated electron densities.
EQuUs v4.8 or later
- Calculates the Self-consistent specrum of a graphene flake.
- Calculates the Self-consistent rconductance through a graphene flake.
object = SelfConsistent(Opt, varargin)
Parameters | |
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Opt | An instance of the structure Opt. |
varargin |
Optional parameters given by a sequence ...'name', value,... . Possible parameters are:
|
- An array containing the current density.
- structure describing the geometry of the sites.
- The calculated filling factor.
- The prescribed magnezitaion direction (+1/-1).
- The current magnetization.
- Logical value. Set true to suppress the output messages, or false (default) otherwise.
- Tolerance of the convergence test.
- The interpolated values of fhandle over the elements of interpq.
- Maximal number of iterations
- Logical value. If true, the iteration continues with the loaded data, or false (default) otherwise.
- A list containing previously calculated densities.
- An array containing the difference between previously calculated densities.
- An array containing previously calculated magnetizations.
- list of optional parameters (see http://www.mathworks.com/help/matlab/ref/varargin.html for details).
- The filename to export the calculated data.
SelfConsistent::runSelfConsistentIterations
Runs the self-consistent iterations to obtain the elemets of the self-consistent densities for spin-up and spin-down electrons
object.runSelfConsistentIterations( fhandle )
Parameters | |
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fhandle | The function handle to be used to calculate the electron density in a given iteration step: [density, junction_sites] = fhandle( ), where density is the density, and junction_sites describes the geometry of the system. For example se ..... |
SelfConsistent::Reset
Resets the class members.
object.Reset( )
SelfConsistent::Write
Sets the value of an attribute in the object.
object.Write(MemberName, input)
Parameters | |
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MemberName | The name of the attribute to be set. |
input | The value to be set. |
SelfConsistent::Read
Query for the value of an attribute in the object.
ret = object.Read(MemberName)
Parameters | |
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MemberName | The name of the attribute. |
Return | |
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ret | The value of the attribute. |
SelfConsistent::Clear
Clears the value of an attribute in the object.
object.Clear(MemberName)
Parameters | |
---|---|
MemberName | The name of the attribute. |
SelfConsistent::Initialize
Initializes class attributes.
object.Initialize( )
SelfConsistent::NewIterationInput
Creates input for the next self-consistent iteration
object.NewIterationInput()
SelfConsistent::ConvergenceTest
Tests the convergence of the self-consistent iterations.
object.ConvergenceTest()
SelfConsistent::InputParsing
Parses the optional parameters for the class constructor.
object.InputParsing(varargin)
Parameters | |
---|---|
varargin |
Optional parameters given by a sequence ...'name', value,... . Possible parameters are:
|
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