mirror of https://github.com/abinit/abinit.git
133 lines
4.1 KiB
Plaintext
133 lines
4.1 KiB
Plaintext
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Copyright (C) 2003-2025 ABINIT group (XG)
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This file is distributed under the terms of the
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GNU General Public License, see ~abinit/COPYING
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or http://www.gnu.org/copyleft/gpl.txt .
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For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
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*******************************************************************
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This README is in the Infos/Theory directory of the abinit package.
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It has the aim to described the purpose and content of this "Theory"
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directory.
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-------------------------------------------------------------------
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0. Introduction
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There is a gap between the theory, as published in the scientific
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papers, on which a code like ABINIT is build, and the documentation
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that can be contained in the different routines. Indeed,
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scientific papers cannot refer to specific routines to describe
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where and how the formulas are implemented, while the information
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that can be put in a routine cannot conveniently have the
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mathematical format that is required to represent formulas.
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The documentation
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that you will find in this directory has precisly the aim to
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bridge the gap. In the future, we hope to be able
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to set up a system of hyperlinks that will connect
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the routines, the theory files, and the scientific
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papers.
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--------------------------------------------------------------------
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1. Classification of theory documents
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First, we will describe two types of theory documents, that are
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included in this directory :
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- those of which the sources are available (e.g. a .tex file)
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- those of which the sources are not available (e.g. a .pdf or .ps file)
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The documents of the first type (.tex) are much more flexible, of course,
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can have hyperlinks, and can be maintained.
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Note that the compiled version of the .tex documents
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can be prepared automatically by typing
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make theory
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in the ~abinit/doc directory.
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There are other theory documents, not present in this directory.
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Indeed, one does not have often the time to generate
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a nice .tex file. Handwritten documents can still be a valuable
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source of information about the code. Conference presentations
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(e.g. in PowerPoint) can be also quite interesting. So,
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it was decided to constitute a library of documents that would
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also include some scanned hand-written documents and
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ppt presentations.
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Still, such documents can be very large, and the direct
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inclusion within the ABINIT package is not be worth.
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We consider these to form a third class of documents.
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Such documents are available on the ABINIT community Web site :
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http:// ...
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---------------------------------------------------------------
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2. List of documents
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2.1. .tex in the Theory directory
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2.1.1. geometry.tex
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ABINIT data structures and their theoretical justifications
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Geometric considerations
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Describes real space and reciprocal space conventions,
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as well as symmetry operations
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2.1.2. 1WF.tex
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ABINIT data structures and their theoretical justifications
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Representation and conversion of one wavefunction
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2.1.3. set_WFs.tex
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ABINIT data structures and their theoretical justifications
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Representation and conversion of the set of wavefunctions
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2.1.4. noncol.tex
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Non colinear magnetism
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2.2. Other documents in the Theory directory
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2.2.1. gwa.pdf
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The GW formalism : basic equations, and conventions
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2.2.2. vanderbilt-anaddb-notes.pdf
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Systematic treatment of crystal displacements, strains and
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polarization. Discussion notes by D. Vanderbilt.
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2.2.3. elasticity-oganov.pdf
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Elastic constants, definitions and some discussion by A. Oganov.
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2.2.4. elasticity-hamann_oganov_040611.pdf
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A note written by Don Hamann to A. Oganov. More info should be provided.
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2.3. Documents on the community Web site
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2.3.1. The ppt presentations of the 1st ABINIT developer
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workshop, Louvain-la-Neuve, November 6-8, 2002.
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(see the index of the community Web site)
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2.3.2. SpinOrbit.XG.pdf
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Handwritten notes on the implementation of the spin-orbit
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(by XGonze, scanned by Y. Suzukawa and M. Mikami)
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2.3.3. SpinOrbit.FJ.pdf
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Handwritten notes on the implementation of the spin-orbit,
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(by FJollet, scanned by Y. Suzukawa and M. Mikami)
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in French
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-----------------------------------------------------------------
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